From d92e4f17aaa6d83f330967b35b2a3245cd942ffe Mon Sep 17 00:00:00 2001 From: Felix Mac-Fall Date: Mon, 10 Feb 2025 12:47:31 +0000 Subject: [PATCH 01/43] improve readme slightly xx --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index ec8845b..8712093 100644 --- a/README.md +++ b/README.md @@ -1,6 +1,6 @@ ## Python Nuclear Ensemble Approach for Linear Electronic Spectroscopy (PyNEAppLES) -### About +### About PyNEAppLES This repository contains several tools for electronic spectra simulations using the nuclear ensemble approach/method (NEA/NEM). Look into references [1] and [2] for the general description of the NEA. The main program has options for the automatic setting of the broadening parameter (the bandwidth), decomposition of the spectrum into electronic states, calculation of error bars (see ref. [2]), etc. This repository also includes a program for so-called representative sampling (see ref. [3]) allowing selection of a small number of geometries representing the initial-state density by employing a fast exploratory ab initio method. Representative sampling can be used to speed up spectra simulations by reducing the number of expensive high-level calculations. From 358a53823c59c3272dec205e2b2f6210b5095a36 Mon Sep 17 00:00:00 2001 From: nickhardman3 <152222799+nickhardman3@users.noreply.github.com> Date: Mon, 10 Feb 2025 12:59:16 +0000 Subject: [PATCH 02/43] Revert "improve readme slightly xx" (#2) --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 8712093..ec8845b 100644 --- a/README.md +++ b/README.md @@ -1,6 +1,6 @@ ## Python Nuclear Ensemble Approach for Linear Electronic Spectroscopy (PyNEAppLES) -### About PyNEAppLES +### About This repository contains several tools for electronic spectra simulations using the nuclear ensemble approach/method (NEA/NEM). Look into references [1] and [2] for the general description of the NEA. The main program has options for the automatic setting of the broadening parameter (the bandwidth), decomposition of the spectrum into electronic states, calculation of error bars (see ref. [2]), etc. This repository also includes a program for so-called representative sampling (see ref. [3]) allowing selection of a small number of geometries representing the initial-state density by employing a fast exploratory ab initio method. Representative sampling can be used to speed up spectra simulations by reducing the number of expensive high-level calculations. From 8a1a6b6a49343af28028772cf5fb9d0e38b2f79a Mon Sep 17 00:00:00 2001 From: Fel1-x <150053138+Fel1-x@users.noreply.github.com> Date: Mon, 10 Feb 2025 13:27:54 +0000 Subject: [PATCH 03/43] Added UV autoinstall dependencies (#3) Co-authored-by: Felix Mac-Fall --- calc_spectrum_v2.py | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/calc_spectrum_v2.py b/calc_spectrum_v2.py index bf1ca6a..1c6663c 100755 --- a/calc_spectrum_v2.py +++ b/calc_spectrum_v2.py @@ -1,5 +1,11 @@ #!/usr/bin/env python3 -# -*- coding: utf-8 -*- +# /// script +# requires-python = ">=3.11" +# dependencies = [ +# "numpy", +# "scikit-learn", +# ] +# /// """ Program for spectra calculation using the reflection principle including error bars and other features. From a50ac2c45ecee35c46b3a1e0df871ccf97ccff33 Mon Sep 17 00:00:00 2001 From: miloshevskamarija <126254933+miloshevskamarija@users.noreply.github.com> Date: Mon, 10 Feb 2025 20:34:18 +0000 Subject: [PATCH 04/43] Update repre_sample_2D.py --- repre_sample_2D.py | 64 ++++++++++++++++++++++++++-------------------- 1 file changed, 36 insertions(+), 28 deletions(-) diff --git a/repre_sample_2D.py b/repre_sample_2D.py index 51a9b44..925350d 100755 --- a/repre_sample_2D.py +++ b/repre_sample_2D.py @@ -6,52 +6,60 @@ @author: Stepan Srsen """ -import sys -import numpy as np -import random -import math -import time -import os -from joblib import Parallel, delayed, cpu_count -from argparse import ArgumentParser +import sys #allows access to system-specific parameters and functions +import numpy as np #numerical opperations and arrays +import random #random number generations / random selections +import math #mathematical functions +import time #tracking execution times / delays +import os #interacts with the oparating system, file and directory operations +from joblib import Parallel, delayed, cpu_count #imported tools for parallel processing +from argparse import ArgumentParser #creating a command-line interface (interacting with a computer program by inputting lines of text - command lines) import datetime -from scipy.stats import gaussian_kde -from scipy.spatial.distance import pdist, squareform -import matplotlib as mpl +from scipy.stats import gaussian_kde #Kernel Density Estimation (KDE), a non-parametric way to estimate a PDF +from scipy.spatial.distance import pdist, squareform #computing pairwise distances and converting them into square matrices +import matplotlib as mpl # mpl.use('agg') # noninteractive backend when there are problems with the $DISPLAY import matplotlib.pyplot as plt def read_cmd(): - """Function for command line parsing.""" + """Function for command line parsing.""" #command line parsing (string analysis) # parser = calc_spectrum.read_cmd(parse=False) - parser = ArgumentParser(description='Spectrum reduction.') - parser.add_argument('infile', help='Input file.') + parser = ArgumentParser(description='Spectrum reduction.') #creates an ArgumentParser object with a description of the programme + parser.add_argument('infile', help='Input file.') #defines a positional argument for the input file parser.add_argument('-n', '--nsamples', type=int, default=1, - help='Number of samples.') + help='Number of samples.') #defines an optional argument for the number of samples parser.add_argument('-N', '--nstates', type=int, default=1, - help='Number of excited states (ground state not included).') + help='Number of excited states (ground state not included).') #efines an optional argument for the number of excited states (not counting the ground state) parser.add_argument('-v', '--verbose', action='store_true', - help='Activate verbose mode.') + help='Activate verbose mode.') #defines a flag to enable 'verbose' output parser.add_argument('-j', '--ncores', type=int, default=1, help='Number of cores for parallel execution of computatinally intensive subtasks:' - + ' cross-validation bandwidth setting, error bars, geometry reduction.') - + + ' cross-validation bandwidth setting, error bars, geometry reduction.') #defines an optional argument for the number of cores used in parallel processing + parser.add_argument('-S', '--subset', type=int, default=0, - help='Number of representative molecules.') + help='Number of representative molecules.') #defines an optional argument for the number of representative molecules (subset size) parser.add_argument('-c', '--cycles', type=int, default=1000, - help='Number of cycles for geometries reduction.') + help='Number of cycles for geometries reduction.') #defines an optional argument for the number of cycles in the geometry reduction (optimisation) process parser.add_argument('-J', '--njobs', dest='njobs', type=int, default=1, - help='Number of reduction jobs.') + help='Number of reduction jobs.') #defines an optional argument for the number of independent reduction jobs parser.add_argument('-w', '--weighted', action='store_true', - help='Weigh the distributions during optimization by spectroscopic importance ~E*tdm^2.') + help='Weigh the distributions during optimization by spectroscopic importance ~E*tdm^2.') #defines a flag to weigh distributions during optimization by spectroscopic importance (~E*tdm^2) parser.add_argument('--pdfcomp', choices=['KLdiv','JSdiv','KStest', 'kuiper', 'SAE', 'RSS', 'cSAE', 'cRSS'], default='KLdiv', - help='Method for comparison of probability density functions.') + help='Method for comparison of probability density functions.') #defines an optional argument to choose the method for comparing probability density functions parser.add_argument('--intweights', action='store_true', - help='Activate optimization of integer weights for individual geometries (instead of 0/1).') - - return parser.parse_args() + help='Activate optimization of integer weights for individual geometries (instead of 0/1).') #defines a flag (T/F value, this case 0/1) to optimize integer weights (instead of binary 0/1 selection) for each geometry + + return parser.parse_args() #parses the command line (breaks into components) and returns the options + +#-------------will continue------------------------------------------------------------------ + + + + + + -class PDFDiv: +class PDFDiv: ### PDF divergence methods """Class with different methods to calculate the divergence of two probability density functions.""" @staticmethod From d2c65f43dee5d5956946a1fc51182ee6388404cb Mon Sep 17 00:00:00 2001 From: miloshevskamarija <126254933+miloshevskamarija@users.noreply.github.com> Date: Mon, 10 Feb 2025 23:00:37 +0000 Subject: [PATCH 05/43] Update repre_sample_2D.py --- repre_sample_2D.py | 166 +++++++++++++++++++++------------------------ 1 file changed, 79 insertions(+), 87 deletions(-) diff --git a/repre_sample_2D.py b/repre_sample_2D.py index 925350d..15a6f01 100755 --- a/repre_sample_2D.py +++ b/repre_sample_2D.py @@ -51,14 +51,6 @@ def read_cmd(): return parser.parse_args() #parses the command line (breaks into components) and returns the options -#-------------will continue------------------------------------------------------------------ - - - - - - - class PDFDiv: ### PDF divergence methods """Class with different methods to calculate the divergence of two probability density functions.""" @@ -68,50 +60,50 @@ def KLdiv(pdf1, pdf2, normalized=False, normalize=False): # https://en.wikipedia.org/wiki/Kullback%E2%80%93Leibler_divergence#Interpretations # maybe normalize both by pdf1 for exact but comparable results? currently done in get_PDF - if normalize or not normalized: + if normalize or not normalized: #if normalisation is required or the data is not yet normalized, calculate the total weight norm1 = np.sum(pdf1) norm2 = np.sum(pdf2) - if normalize: + if normalize: #normalisation of the PDFs if requested pdf1 /= norm1 pdf2 /= norm2 normalized = True - thr = 1e-15 + thr = 1e-15 #tiny threshold to avoid division by zero if not normalized: thr *= norm1 - indices = pdf1>thr + indices = pdf1>thr #considering indices only where pdf1 is above the threshold # print(pdf1.shape) pdf1 = pdf1[indices] # print(pdf1.shape) pdf2 = pdf2[indices] - pdf1 = pdf1 + thr - pdf2 = pdf2 + thr + pdf1 = pdf1 + thr #offset by the threshold to avoid taking logs of zero + pdf2 = pdf2 + thr #offset by the threshold to avoid taking logs of zero - d = np.divide(pdf1,pdf2) - np.log(d, out=d) - np.multiply(d, pdf1, out=d) + d = np.divide(pdf1,pdf2) #computing the ratio + np.log(d, out=d) #computing the log of the ratio + np.multiply(d, pdf1, out=d) #multiplying elements by pdf1 d = np.sum(d) if not normalized: - d += -norm1 + norm2 + d += -norm1 + norm2 #adjusting for the unnormalised case # print(d) return d @staticmethod def JSdiv(pdf1, pdf2): - """Jensen–Shannon divergence.""" + """Jensen–Shannon divergence.""" #symmetrised and smoothed version of the KL divergence - pdf3 = (pdf1 + pdf2) / 2 - d = 0.5*PDFDiv.KLdiv(pdf1, pdf3) + 0.5*PDFDiv.KLdiv(pdf2, pdf3) + pdf3 = (pdf1 + pdf2) / 2 #average of the 2pdfs + d = 0.5*PDFDiv.KLdiv(pdf1, pdf3) + 0.5*PDFDiv.KLdiv(pdf2, pdf3) #computing the divergence as the average of the KL divergence from each pdf to the average # print(d) return d @staticmethod def KStest(pdf1, pdf2): - """Kolmogorov–Smirnov test.""" + """Kolmogorov–Smirnov test.""" #computes the maximum difference between the cumulative distribution functions (CDFs) cdf1 = 0.0 cdf2 = 0.0 d = 0.0 - for i in range(len(pdf1)): + for i in range(len(pdf1)): #incrementally build the CDFs and track the maximum difference cdf1 += pdf1[i] cdf2 += pdf2[i] dact = abs(cdf1-cdf2) @@ -121,13 +113,13 @@ def KStest(pdf1, pdf2): @staticmethod def kuiper(pdf1, pdf2): - """Kuiper test.""" + """Kuiper test.""" #similar to the KS test but takes into account both the maximum positive and negative deviations cdf1 = 0.0 cdf2 = 0.0 dminus = 0.0 dplus = 0.0 - for i in range(len(pdf1)): + for i in range(len(pdf1)): #computes cumulative sums and track the deviations cdf1 += pdf1[i] cdf2 += pdf2[i] dminusact = cdf1-cdf2 @@ -136,20 +128,20 @@ def kuiper(pdf1, pdf2): dminus = dminusact if dplusact > dplus: dplus = dplusact - d = dplus+dminus + d = dplus+dminus #the Kuiper statistic is the sum of the maximum deviations return d @staticmethod def SAE(pdf1, pdf2): - """Sum of absolute errors/differences.""" + """Sum of absolute errors/differences.""" #computes the total absolute difference between the two PDFs - # proc ne suma ctvercu odchylek? + # proc ne suma ctvercu odchylek? ---> percent not sum of ??? deviations d = np.sum(np.abs(pdf1-pdf2)) return d @staticmethod def RSS(pdf1, pdf2): - """Residual sum of squares.""" + """Residual sum of squares.""" #computes the sum of the squared differences between the two PDFs d = np.sum(np.power(pdf1-pdf2, 2)) return d @@ -157,7 +149,7 @@ def RSS(pdf1, pdf2): @staticmethod def cSAE(pdf1, pdf2): """Sum of absolute errors/differences of CDFs corresponding to given PDFs.""" - + #computes the absolute differences between the cumulative distribution functions (CDFs) derived from the PDFs cdf1 = np.cumsum(pdf1) cdf2 = np.cumsum(pdf2) d = np.sum(np.abs(cdf1-cdf2)) @@ -165,7 +157,7 @@ def cSAE(pdf1, pdf2): @staticmethod def cRSS(pdf1, pdf2): - """Residual sum of squares of CDFs corresponding to given PDFs.""" + """Residual sum of squares of CDFs corresponding to given PDFs.""" #computes the squared differences between the CDFs corresponding to the PDF cdf1 = np.cumsum(pdf1) cdf2 = np.cumsum(pdf2) @@ -180,114 +172,114 @@ def __init__(self, nsamples, nstates, subset, cycles, ncores, njobs, weighted, p # if nstates > 1: # print("ERROR: implemented only for 1 state!") # return False - self.nstates = nstates - self.exc = np.empty((nsamples, nstates)) - self.trans = np.empty((nsamples, nstates, 3)) - self.grid = None - self.subset = subset - self.cycles = cycles - self.ncores = ncores - self.njobs = njobs - self.verbose = verbose - self.subsamples = [] - self.sweights = None - self.origintensity = None - self.weighted = weighted - self.calc_diff = getattr(PDFDiv, pdfcomp) - self.intweights = intweights - self.dim1 = dim1 - self.pid = os.getpid() + self.nstates = nstates #number of excited states + self.exc = np.empty((nsamples, nstates)) #array holding the excitation energies + self.trans = np.empty((nsamples, nstates, 3)) #array for 3D transition dipole moments + self.grid = None #grid later created for evaluating PDFs + self.subset = subset #number of representative molecules to select + self.cycles = cycles #number of cycles for the simulated annealing process ??? + self.ncores = ncores #number of CPU cores for parallel tasks + self.njobs = njobs #number of independent reduction jobs + self.verbose = verbose #verbosity flag + self.subsamples = [] #list to store indices of the selected representative subsample + self.sweights = None #weights associated with each selected geometry + self.origintensity = None #PDF of the full (original) data + self.weighted = weighted #flag to use weighted PDFs + self.calc_diff = getattr(PDFDiv, pdfcomp) #dynamically assign the divergence function based on the chosen method + self.intweights = intweights #whether to optimize integer weights + self.dim1 = dim1 #Flag: if True, operate in one dimension only (excitation energy only) + self.pid = os.getpid() #process ID, used for naming files and logging def read_data(self, infile): """Reads and parses input data from given input file.""" - self.infile = infile - self.time = datetime.datetime.now() + self.infile = infile #stores the filename + self.time = datetime.datetime.now() #timestamp for filenaming with open(self.infile, "r") as f: - i = 0 #line - j = 0 #sample - k = -1 #state + i = 0 #line counter + j = 0 #sample counter + k = -1 #state counter (will be incremented to start at 0) for line in f: - if (i % 2 == 1): - temp = line.split() + if (i % 2 == 1): #odd-numbered lines (contain the transition dipole moment components) + temp = line.split() #splits the line into individual number strings try: # assigning transition dipole moments as a tuple self.trans[j][k] = (float(temp[0]), float(temp[1]), float(temp[2])) - except: + except: #error handling if the expected three numbers are not present print("Error: Corrupted line "+str(i+1)+" in file "+self.infile) print("I expected 3 columns of transition dipole moments, got:") print(line) sys.exit(1) - else: - k += 1 + else: #even-numbered lines (contain excitation energy) + k += 1 #move to the next state if k == self.nstates: - k = 0 - j += 1 + k = 0 #reset state counter once all states have been read + j += 1 #move to the next sample if j >= self.nsamples: - if line.strip() != "": + if line.strip() != "": #check if there are extra transitions print("Error: Number of transitions in the input file is bigger than the number of samples multiplied by the number of states.") sys.exit(1) break try: - self.exc[j][k] = float(line) + self.exc[j][k] = float(line) #convert the excitation energy to a float and store it except: print("Error when reading file "+self.infile+" on line: "+str(i+1)) print("I expected excitation energy, but got:" + line) sys.exit(1) i += 1 - if (i != 2*self.nsamples*self.nstates): + if (i != 2*self.nsamples*self.nstates): #verify that the file contained exactly the expected number of lines print("Error: Number of transitions in the input file is smaller than the number of samples multiplied by the number of states.") sys.exit(1) - self.trans = np.power(self.trans,2) - self.trans = np.sum(self.trans, axis=2) - self.weights = self.exc*self.trans - self.wnorms = np.sum(self.weights, axis=0)/np.sum(self.weights) + self.trans = np.power(self.trans,2) #post-processing: square the transition dipole moments + self.trans = np.sum(self.trans, axis=2) #sum the squared components to obtain a single scalar value per transition + self.weights = self.exc*self.trans #calculate the weight for each transition as the product of excitation energy and the (summed) dipole moment + self.wnorms = np.sum(self.weights, axis=0)/np.sum(self.weights) #normalise the weights per state def get_name(self): """Defines the basename for the generated files.""" - bname = os.path.basename(self.infile) - name = bname.split(".")[0] - return 'absspec.' + name + '.n' + str(self.nsamples) + '.' + self.time.strftime('%Y-%m-%d_%H-%M-%S') # + '.' + str(self.pid) + bname = os.path.basename(self.infile) #extracts the base name (without directory) of the input file + name = bname.split(".")[0] #removes the file extension + return 'absspec.' + name + '.n' + str(self.nsamples) + '.' + self.time.strftime('%Y-%m-%d_%H-%M-%S') # + '.' + str(self.pid) #creates a unique file name using the base name, number of samples, and a timestamp def get_PDF(self, samples=None, sweights=None, h='silverman', gen_grid=False): - """Calculates probability density function for given data on a grid.""" + """Calculates probability density function for given data on a grid.""" #uses Gaussian kernel density estimation (KDE) to approximate the PDF from a set of samples # TODO: compare each state separately or create common grid and intensity? # TODO: weigh states by corresponding integral intensity, i.e. sum(ene*trans**2)? if samples is None: - samples = slice(None) + samples = slice(None) #use all samples if none are specified - if gen_grid: - # generate the grid and store it + if gen_grid: #gnerates the grid on which the PDF will be evaluated + # TODO: accept the params as argument, e.g. gen_grid=(100,1) - self.n_points = 100 - n_sigma = 1 + self.n_points = 100 #number of grid points per dimesnion + n_sigma = 1 #extends the grid by 1 standard deviation norm = 1 if self.weighted: - if sweights is not None: + if sweights is not None: #normalisation using the weighted sum of intensities norm = np.sum(self.weights[samples]*sweights)/np.sum(sweights) else: norm = np.sum(self.weights[samples])/len(self.weights[samples]) - h1 = np.amax(np.std(self.exc[samples], axis=0)) - self.exc_min = self.exc[samples].min() - n_sigma*h1 - self.exc_max = self.exc[samples].max() + n_sigma*h1 - dX = (self.exc_max - self.exc_min)/(self.n_points-1) - if self.dim1: + h1 = np.amax(np.std(self.exc[samples], axis=0)) #estimates bandwidth based on the standard deviation of the excitation energies + self.exc_min = self.exc[samples].min() - n_sigma*h1 #defines grid limits for excitation energies (minimum) + self.exc_max = self.exc[samples].max() + n_sigma*h1 #defines grid limits for excitation energies (maximum) + dX = (self.exc_max - self.exc_min)/(self.n_points-1) #grid spacing + if self.dim1: #for 1D KDE, creates a linear grid self.grid = np.linspace(self.exc_min, self.exc_max, self.n_points) self.norm = dX/norm - else: + else: #for 2D KDE, defines grid limits for the transition dipole moments h2 = np.amax(np.std(self.trans[samples], axis=0)) self.trans_min = self.trans[samples].min() - n_sigma*h2 self.trans_max = self.trans[samples].max() + n_sigma*h2 - X, Y = np.mgrid[self.exc_min : self.exc_max : self.n_points*1j, self.trans_min : self.trans_max : self.n_points*1j] + X, Y = np.mgrid[self.exc_min : self.exc_max : self.n_points*1j, self.trans_min : self.trans_max : self.n_points*1j] #creates a mesh grid using mgrid dY = (self.trans_max - self.trans_min)/(self.n_points-1) - self.norm = dX*dY/norm # sets the norm using full-sample PDF to obtain comparable values of divergences - self.grid = np.vstack([X.ravel(), Y.ravel()]) - if self.subset == 1: + self.norm = dX*dY/norm #sets the norm using full-sample PDF to obtain comparable values of divergences (combined normalisation factor) + self.grid = np.vstack([X.ravel(), Y.ravel()]) #flattens the grid into a 2-row array (each row represents one coordinate axis) + if self.subset == 1: #for the special case of a single representative geometry, prepares a list to store kernels self.kernel = [] # pdf = np.zeros((self.nstates, self.n_points**2)) From 07d0b4a56cf617ea9abc246c3f0c03a2745da83d Mon Sep 17 00:00:00 2001 From: miloshevskamarija <126254933+miloshevskamarija@users.noreply.github.com> Date: Mon, 10 Feb 2025 23:59:51 +0000 Subject: [PATCH 06/43] final? --- repre_sample_2D.py | 182 ++++++++++++++++++++++----------------------- 1 file changed, 91 insertions(+), 91 deletions(-) diff --git a/repre_sample_2D.py b/repre_sample_2D.py index 15a6f01..f3ea524 100755 --- a/repre_sample_2D.py +++ b/repre_sample_2D.py @@ -283,20 +283,20 @@ def get_PDF(self, samples=None, sweights=None, h='silverman', gen_grid=False): self.kernel = [] # pdf = np.zeros((self.nstates, self.n_points**2)) - if self.dim1: + if self.dim1: #initialise an array for the PDF values (different shape for 1D vs. 2D) pdf = np.zeros((self.n_points)) else: pdf = np.zeros((self.n_points**2)) - for state in range(self.nstates): - exc = self.exc[samples,state] - trans = self.trans[samples,state] + for state in range(self.nstates): #loops over each excited state + exc = self.exc[samples,state] #extracting excitation energies + trans = self.trans[samples,state] #extracting corresponding dipole data if self.dim1: - values = exc[None,:] + values = exc[None,:] #for 1D else: - values = np.vstack([exc, trans]) # TODO: index values directly + values = np.vstack([exc, trans]) # TODO: index values directly ####for 2D, stacks excitation energies and dipole values # h = bandwidth - norm = self.wnorms[state] + norm = self.wnorms[state] #sets normalisation value for the state weights = None if self.weighted: if sweights is not None: @@ -307,14 +307,14 @@ def get_PDF(self, samples=None, sweights=None, h='silverman', gen_grid=False): weights = self.weights[samples,state] elif sweights is not None: weights = sweights - if gen_grid and self.subset == 1: + if gen_grid and self.subset == 1: #creates a Gaussian KDE object using the chosen bandwidth method and optional weights kernel = gaussian_kde(values, bw_method=h, weights=weights) # save the kernels so they can be reused later for self.subset=1 as they cannot be initialized in a regular way - self.kernel.append(kernel) + self.kernel.append(kernel) #saves the kernel so that it can be reused later (necessary when subset==1) elif self.subset == 1: # reuse the saved kernel when self.subset=1 as they cannot be initialized in a regular way - kernel = self.kernel[state] - kernel.dataset = values + kernel = self.kernel[state] #reuses the saved kernel + kernel.dataset = values #updates the data in the kernel # kernel.weights = weights[:, None] # print(kernel.dataset) # norm *= self.nsamples @@ -322,52 +322,52 @@ def get_PDF(self, samples=None, sweights=None, h='silverman', gen_grid=False): kernel = gaussian_kde(values, bw_method=h, weights=weights) # pdf[state] = kernel(self.grid[state])*self.norm[state]*norm #*self.gweights - pdf += kernel(self.grid)*self.norm*norm#*self.wnorms[state] #*self.gweights + pdf += kernel(self.grid)*self.norm*norm#*self.wnorms[state] #*self.gweights ###evaluates the kernel on the grid and accumulates the contribution # print('pdf sum', np.sum(pdf), norm) return pdf def select_subset(self, randomly=True): - """Random selection of a subsample of a given size.""" + """Random selection of a subsample of a given size.""" #returns the indices (and optionally initial integer weights) of the representative geometries - if randomly: - samples = np.array(random.sample(range(self.nsamples), self.subset)) + if randomly: + samples = np.array(random.sample(range(self.nsamples), self.subset)) #randomly selects 'subset' number of sample indices from the full set else: - if self.nstates > 1: + if self.nstates > 1: #deterministic selection based on maximizing distances (only applicable for one state) print('ERROR: intial subset generation with maximal distances is not supported for multiple states.') return - exc = self.exc[:,0] # only for one state + exc = self.exc[:,0] # only for one state ###considers only the excitation energies of the single state trans = self.trans[:,0] weights = self.weights[:,0] - exc = exc/np.average(exc, weights=weights) + exc = exc/np.average(exc, weights=weights) #normalises the values by their weighted averages trans = trans/np.average(trans, weights=weights) - values = np.vstack([exc, trans]).T - dists = squareform(pdist(values)) - samples = [np.argmax(np.sum(dists, axis=1))] - while len(samples) < self.subset: + values = np.vstack([exc, trans]).T #stacks into 2D coordinates + dists = squareform(pdist(values)) #computes the pairwise distances between points + samples = [np.argmax(np.sum(dists, axis=1))] #chooses the sample with the largest overall distance as the first representative + while len(samples) < self.subset: #iteratively adds the sample which maximizes the minimal distance to the current subset sample = np.argmax(np.min(dists[:,samples], axis=1)) samples.append(sample) samples = np.array(samples) if self.intweights and self.subset>1: - weights = int(self.nsamples/self.subset + 0.5)*np.ones(samples.shape, dtype=int) + weights = int(self.nsamples/self.subset + 0.5)*np.ones(samples.shape, dtype=int) #for integer weights, initialises each with nsamples/subset (rounded) else: weights = None return samples, weights def swap_samples(self, samples, weights=None): - """Swap one datapoint between the representative subsample and the rest.""" + """Swap one datapoint between the representative subsample and the rest.""" #The function makes a small change in the current solution by either swapping one sample or adjusting weights - index1 = random.randrange(len(samples)) - change_weights = np.random.randint(5) # prob to change weights instead of swapping given by 1-1/change_weights + index1 = random.randrange(len(samples)) #randomly chooses an index within the current subsample + change_weights = np.random.randint(5) # prob to change weights instead of swapping given by 1-1/change_weights ###decides randomly (with about a 1 in 5 chance) to change weights rather than swap # change_weights = 1 if change_weights==0 or weights is None: - rest = list(set(range(self.nsamples)) - set(samples)) + rest = list(set(range(self.nsamples)) - set(samples)) #computes the set of indices not in the current subsample index2 = random.randrange(len(rest)) - samples[index1] = rest[index2] + samples[index1] = rest[index2] #swaps the selected sample with a new one from the remaining set return samples, weights - index2 = random.randrange(len(samples)) - while weights[index2]==1 or index1==index2: + index2 = random.randrange(len(samples)) #otherwise, adjusts the integer weights + while weights[index2]==1 or index1==index2: #ensures a weight is not reduced below 1 index1 = random.randrange(len(samples)) index2 = random.randrange(len(samples)) weights[index1] += 1 @@ -380,22 +380,22 @@ def swap_samples(self, samples, weights=None): return samples, weights def SA(self, test=False, pi=0.9, pf=0.1, li=None, lf=None): - """Simulated annealing optimization for the selection of a subsample minimizing given divergence.""" + """Simulated annealing optimization for the selection of a subsample minimizing given divergence.""" #Simulated Annealing is a probabilistic method that allows uphill moves (worse solutions) with a probability that decreases over time (temperature), helping to avoid local minima - if test: + if test: #if in test mode, performs a short run to calibrate parameters subsamples = self.subsamples weights = self.sweights it = 1 diffmax = 0 diffmin = np.inf else: - subsamples, weights = self.select_subset() + subsamples, weights = self.select_subset() #starts by selecting an initial subset subsamples_best = subsamples weights_best = weights - d_best = np.inf + d_best = np.inf #initialises best divergence to infinity - nn = self.subset*(self.nsamples-self.subset) - if not li: + nn = self.subset*(self.nsamples-self.subset) #computes the total number of possible swaps + if not li: itmin = 1 else: itmin = nn*li @@ -407,26 +407,26 @@ def SA(self, test=False, pi=0.9, pf=0.1, li=None, lf=None): itc = 1 loops = itmin*self.cycles else: - itc = math.exp((math.log(itmax)-math.log(itmin))/self.cycles) - loops = int(itmin*(itc**(self.cycles)-1)/(itc-1)) # neglects rounding + itc = math.exp((math.log(itmax)-math.log(itmin))/self.cycles) #adjusts the length of the Markov chain over cycles + loops = int(itmin*(itc**(self.cycles)-1)/(itc-1)) #neglects rounding it = itmin self.subsamples = np.copy(subsamples) if weights is not None: self.sweights = np.copy(weights) - sa_test_start = time.time() + sa_test_start = time.time() #runs a short test cycle to estimate the appropriate temperature range ti, tf = self.SA(test=True, pi=pi, pf=pf) sa_test_time = time.time() - sa_test_start - tc = math.exp((math.log(tf)-math.log(ti))/self.cycles) - temp = ti + tc = math.exp((math.log(tf)-math.log(ti))/self.cycles) #calculates the temperature decay coefficient + temp = ti #sets the initial temperature - intensity = self.get_PDF(samples=subsamples, sweights=weights) - d = self.calc_diff(self.origintensity, intensity) + intensity = self.get_PDF(samples=subsamples, sweights=weights) #computes the PDF of the current subsample + d = self.calc_diff(self.origintensity, intensity) #calculates the divergence (difference) between the original full-sample PDF and the subsample PDF # d = 0 # for state in range(self.nstates): # d += self.calc_diff(self.origintensity, intensity)*self.wnorms[state] - if not test: + if not test: #estimates and prints the expected run time based on the test cycle m, s = divmod(int(round(sa_test_time*loops/self.cycles)), 60) h, m = divmod(m, 60) print('Ti', ti, 'Tf', tf) @@ -438,15 +438,15 @@ def SA(self, test=False, pi=0.9, pf=0.1, li=None, lf=None): print(toprint) # sys.stdout.flush() - for _ in range(self.cycles): + for _ in range(self.cycles): #begins the SA cycles for _ in range(int(round(it))): - subsamples_i = np.copy(subsamples) + subsamples_i = np.copy(subsamples) #creates a candidate solution by copying the current subsample weights_i = None if weights is not None: weights_i = np.copy(weights) - subsamples_i, weights_i = self.swap_samples(subsamples_i, weights_i) - intensity = self.get_PDF(samples=subsamples_i, sweights=weights_i) - d_i = self.calc_diff(self.origintensity, intensity) + subsamples_i, weights_i = self.swap_samples(subsamples_i, weights_i) #makes a small change (swap one sample or adjust weights) + intensity = self.get_PDF(samples=subsamples_i, sweights=weights_i) #evaluates the PDF and computes its divergence + d_i = self.calc_diff(self.origintensity, intensity) # d_i = 0 # for state in range(self.nstates): # d_i += self.calc_diff(self.origintensity, intensity)*self.wnorms[state] @@ -466,19 +466,19 @@ def SA(self, test=False, pi=0.9, pf=0.1, li=None, lf=None): weights_best = weights_i d_best = d_i else: - prob = math.exp((d - d_i)/ temp) - if prob >= random.random(): + prob = math.exp((d - d_i)/ temp) #accepts worse solutions with a probability that decreases with temperature + if prob >= random.random(): #decides whether to accept the candidate solution subsamples = subsamples_i weights = weights_i d = d_i - if not test: + if not test: #decreases the temperature and adjusts the chain length temp *= tc it *= itc if test: print('diffmax', diffmax, 'diffmin', diffmin, 'd', d) - return -diffmax/math.log(pi), -diffmin/math.log(pf) + return -diffmax/math.log(pi), -diffmin/math.log(pf) #returns estimated initial and final temperatures - pdf = self.get_PDF(subsamples_best, sweights=weights_best) + pdf = self.get_PDF(subsamples_best, sweights=weights_best) #evaluates the best candidate and prints the result print('PDF sum', np.sum(pdf)) print('best d', d_best) self.subsamples = subsamples_best @@ -509,7 +509,7 @@ def SA(self, test=False, pi=0.9, pf=0.1, li=None, lf=None): # return div def extensive_search(self, i): - """Optimization of the representative geometry using extensive search to minimize given divergence.""" + """Optimization of the representative geometry using extensive search to minimize given divergence.""" #for a given sample index i, computes the divergence without modifying the subsample self.subsamples = [i] self.sweights = None @@ -520,21 +520,21 @@ def extensive_search(self, i): return div def reduce_geoms_worker(self, i, li=None, lf=None): - """Wrapper for SA opt. for the selection of a subsample minimizing given divergence.""" + """Wrapper for SA opt. for the selection of a subsample minimizing given divergence.""" #run as a worker in parallel processing - name = self.get_name() + '.r' + str(self.subset) - os.chdir(name) - orig_stdout = sys.stdout + name = self.get_name() + '.r' + str(self.subset) #creates a unique directory name for the results + os.chdir(name) #changes directory into the result folder + orig_stdout = sys.stdout #saves the original standard output with open('output_r'+str(self.subset)+'.txt', 'a') as f: - sys.stdout = f - div = self.SA(li=li, lf=lf) + sys.stdout = f #redirects the output to a log file + div = self.SA(li=li, lf=lf) #runs the simulated annealing optimisation #self.spectrum.writeout(i) - self.writegeoms('r'+str(self.subset)+'.'+str(i)) - sys.stdout = orig_stdout - os.chdir('..') + self.writegeoms('r'+str(self.subset)+'.'+str(i)) #saves the selected geometries + sys.stdout = orig_stdout #restores the standard output + os.chdir('..') #goes back to the parent directory return div, self.subsamples, self.sweights - #TODO: make random search work + #TODO: make random search work #def random_geoms_worker(self, i): # """Wrapper for representative sample opt. using random search to minimize given divergence.""" # @@ -550,8 +550,8 @@ def reduce_geoms_worker(self, i, li=None, lf=None): # os.chdir('..') # return div, self.subsamples, self.sweights - def extensive_search_worker(self, i): - """Wrapper for representative geometry opt. using extensive search to minimize given divergence.""" + def extensive_search_worker(self, i): #extensive search worker is an alternative (exhaustive search) method + """Wrapper for representative geometry opt. using extensive search to minimize given divergence.""" name = self.get_name() + '.r' + str(self.subset) os.chdir(name) @@ -566,7 +566,7 @@ def extensive_search_worker(self, i): return div, self.subsamples, self.sweights def process_results(self, divs, subsamples, sweights, suffix=''): - """Process and print results from representative sample optimization.""" + """Process and print results from representative sample optimization.""" #selects the best solution (lowest divergence) and writes output files print('average divergence', np.average(divs)) print('divergence std', np.std(divs)) @@ -579,13 +579,13 @@ def process_results(self, divs, subsamples, sweights, suffix=''): intensity = self.get_PDF(self.subsamples, self.sweights) print('optimal PDF sum', np.sum(intensity)) name = self.get_name()+'.r'+str(self.subset)+'.'+suffix+str(min_index) - np.savetxt(name+'.exc.txt', self.exc[self.subsamples]) + np.savetxt(name+'.exc.txt', self.exc[self.subsamples]) #saves the excitation energies, transition dipole moments, and PDF data to text files np.savetxt(name+'.tdm.txt', self.trans[self.subsamples]) np.savetxt(name+'.pdf.txt', np.vstack((self.grid, intensity)).T) - self.save_pdf(pdf=intensity, fname=name+'.pdf', markers=True) + self.save_pdf(pdf=intensity, fname=name+'.pdf', markers=True) #saves a plot image of the PDF def reduce_geoms(self): - """Central function calling representative sample optimization based on user inputs.""" + """Central function calling representative sample optimization based on user inputs.""" #calculates the full-sample PDF, saves initial data, and then runs optimization jobs in parallel self.origintensity = self.get_PDF(gen_grid=True) print('original PDF sum', np.sum(self.origintensity)) @@ -596,16 +596,16 @@ def reduce_geoms(self): if self.subset == 1: # edit the saved kernels for self.subset=1 as they cannot be initialized in a regular way # maybe move to get_PDF? - for kernel in self.kernel: + for kernel in self.kernel: #for the case of a single representative geometry, adjusts the saved kernels kernel.set_bandwidth(bw_method=1) kernel.n = 1 kernel._neff = 1 kernel._weights = np.ones((1)) - name = self.get_name() + '.r' + str(self.subset) + name = self.get_name() + '.r' + str(self.subset) #creates a directory for saving the reduction results os.mkdir(name) - with Parallel(n_jobs=self.ncores, verbose=1*int(self.verbose)) as parallel: + with Parallel(n_jobs=self.ncores, verbose=1*int(self.verbose)) as parallel: #run the SA optimisation in parallel using the specified number of cores divs, subsamples, sweights = zip(*parallel(delayed(self.reduce_geoms_worker)(i) for i in range(self.njobs))) print('SA divergences:') self.process_results(divs, subsamples, sweights) @@ -629,7 +629,7 @@ def reduce_geoms(self): # print('Random divergences:') # self.process_results(divs, subsamples, sweights, suffix='rnd.') - if self.subset==1: + if self.subset==1: #if only one representative geometry is requested, performs an exhaustive search over all samples with Parallel(n_jobs=self.ncores, verbose=1*int(self.verbose)) as parallel: divs, subsamples, sweights = zip(*parallel(delayed(self.extensive_search_worker)(i) for i in range(self.nsamples))) min_index = np.argmin(divs) @@ -637,21 +637,21 @@ def reduce_geoms(self): self.process_results(divs, subsamples, sweights, suffix='ext.') def save_pdf(self, pdf, fname, markers=False, plot=False, ext='png', dpi=72): - """Saves PDF as an image.""" + """Saves PDF as an image.""" #creates a plot of the PDF (and optionally overlays markers for selected geometries) and saves it to a file samples = self.subsamples if not plot: - plt.ioff() + plt.ioff() #turns off interactive plotting plt.figure() plt.xlim([self.exc_min, self.exc_max]) plt.xlabel('$\mathit{E}$/eV') if self.dim1: - if markers: + if markers: #for 1D data, plots the PDF versus excitation energy plt.plot(self.exc[samples].ravel(), np.zeros((len(self.exc[samples].ravel()))), 'k.', markersize=2) # plt.plot(self.grid, self.origintensity) plt.plot(self.grid, pdf) else: - Z = np.reshape(pdf.T, (self.n_points,self.n_points)) + Z = np.reshape(pdf.T, (self.n_points,self.n_points)) #for 2D data, reshapes the PDF to a grid and displays it as an image plt.imshow(np.rot90(Z), cmap=plt.cm.gist_earth_r, extent=[self.exc_min, self.exc_max, self.trans_min, self.trans_max], aspect='auto') if markers: plt.plot(self.exc[samples].ravel(), self.trans[samples].ravel(), 'k.', markersize=2) @@ -661,10 +661,10 @@ def save_pdf(self, pdf, fname, markers=False, plot=False, ext='png', dpi=72): if plot: plt.show() else: - plt.ion() + plt.ion() #re-enables interactive mode def writegeoms(self, index=None): - """Writes a file with indices of the selected representative geometries.""" + """Writes a file with indices of the selected representative geometries.""" #the output file contains either one-based indices or indices with associated weights indexstr = '' if index is not None: @@ -673,14 +673,14 @@ def writegeoms(self, index=None): with open(outfile, "w") as f: for i in range(len(self.subsamples)): if self.sweights is None: - f.write('%s\n' % (self.subsamples[i]+1)) + f.write('%s\n' % (self.subsamples[i]+1)) #writes the sample index (adding 1 for one-based indexing) else: - f.write('%s %s\n' % (self.subsamples[i]+1, self.sweights[i])) + f.write('%s %s\n' % (self.subsamples[i]+1, self.sweights[i])) #writes the sample index and its corresponding integer weight -if __name__ == "__main__": - random.seed(0) - start_time = time.time() - options = read_cmd() +if __name__ == "__main__": #main programme entry point + random.seed(0) #seed the random number generator for reproducibility + start_time = time.time() #records the start time for the overall execution + options = read_cmd() #parse command-line arguments if options.verbose: print("OPTIONS:") for option in vars(options): @@ -689,9 +689,9 @@ def writegeoms(self, index=None): print("Number of CPUs on this machine:", cpu_count()) geomReduction = GeomReduction(options.nsamples, options.nstates, options.subset, options.cycles, options.ncores, - options.njobs, options.weighted, options.pdfcomp, options.intweights, options.verbose) - geomReduction.read_data(options.infile) - geomReduction.reduce_geoms() + options.njobs, options.weighted, options.pdfcomp, options.intweights, options.verbose) #creates an instance of GeomReduction with parameters from the command-line + geomReduction.read_data(options.infile) #reads the input molecular data + geomReduction.reduce_geoms() #performs the geometry reduction (optimisation) to select representative geometries #if options.verbose: - print('INFO: wall time', round(time.time()-start_time), 's') + print('INFO: wall time', round(time.time()-start_time), 's') #prints the total wall time \ No newline at end of file From 144a75240ae9c7967dd8c4c8638dc24e7e4063b3 Mon Sep 17 00:00:00 2001 From: Felix Mac-Fall Date: Wed, 12 Feb 2025 13:58:33 +0000 Subject: [PATCH 07/43] Added UV autoinstall dependencies for all remaining python scripts, note that repre_sample_1D.py is also dependant on calc_spectrum_v2.py where repre_sample_2D.py is not. --- calc_spectrum_v2.py | 1 + repre_sample_1D.py | 7 +++++++ repre_sample_2D.py | 9 +++++++++ 3 files changed, 17 insertions(+) diff --git a/calc_spectrum_v2.py b/calc_spectrum_v2.py index 1c6663c..2c13aa6 100755 --- a/calc_spectrum_v2.py +++ b/calc_spectrum_v2.py @@ -2,6 +2,7 @@ # /// script # requires-python = ">=3.11" # dependencies = [ +# "joblib", # "numpy", # "scikit-learn", # ] diff --git a/repre_sample_1D.py b/repre_sample_1D.py index 528efea..80c9603 100755 --- a/repre_sample_1D.py +++ b/repre_sample_1D.py @@ -1,4 +1,11 @@ #!/usr/bin/env python3 +# /// script +# requires-python = ">=3.11" +# dependencies = [ +# "joblib", +# "numpy", +# ] +# /// # -*- coding: utf-8 -*- """ Program for the selection of the most representative molecular geometries for spectra modelling. diff --git a/repre_sample_2D.py b/repre_sample_2D.py index 51a9b44..e157469 100755 --- a/repre_sample_2D.py +++ b/repre_sample_2D.py @@ -1,4 +1,13 @@ #!/usr/bin/env python3 +# /// script +# requires-python = ">=3.11" +# dependencies = [ +# "joblib", +# "matplotlib", +# "numpy", +# "scipy", +# ] +# /// # -*- coding: utf-8 -*- """ Program for the selection of the most representative molecular geometries for spectra modelling. From 2145a53f2662f1272b62fa143afd4bde90cd20be Mon Sep 17 00:00:00 2001 From: Hamish Ruthven <151544419+hamruu@users.noreply.github.com> Date: Fri, 14 Feb 2025 15:36:11 +0000 Subject: [PATCH 08/43] Added a test project directory and help call (#10) --- Test_Module/README.md | 0 Test_Module/pyproject.toml | 20 + Test_Module/src/test_module/Module_call.py | 14 + Test_Module/src/test_module/__init__.py | 2 + .../repre_sample_2D.cpython-313.pyc | Bin 0 -> 36115 bytes .../src/test_module/repre_sample_2D.py | 706 ++++++++++++++++++ 6 files changed, 742 insertions(+) create mode 100644 Test_Module/README.md create mode 100644 Test_Module/pyproject.toml create mode 100644 Test_Module/src/test_module/Module_call.py create mode 100644 Test_Module/src/test_module/__init__.py create mode 100644 Test_Module/src/test_module/__pycache__/repre_sample_2D.cpython-313.pyc create mode 100644 Test_Module/src/test_module/repre_sample_2D.py diff --git a/Test_Module/README.md b/Test_Module/README.md new file mode 100644 index 0000000..e69de29 diff --git a/Test_Module/pyproject.toml b/Test_Module/pyproject.toml new file mode 100644 index 0000000..601210e --- /dev/null +++ b/Test_Module/pyproject.toml @@ -0,0 +1,20 @@ +[project] +name = "test-module" +version = "0.1.0" +description = "Add your description here" +readme = "README.md" +authors = [ + { name = "Hamish Ruthven", email = "hamishruthven@gmail.com" } +] +requires-python = ">=3.13" +dependencies = ['numpy', + 'matplotlib', + 'scipy', + 'joblib'] + +[project.scripts] +test-module = "test_module:main" + +[build-system] +requires = ["hatchling"] +build-backend = "hatchling.build" diff --git a/Test_Module/src/test_module/Module_call.py b/Test_Module/src/test_module/Module_call.py new file mode 100644 index 0000000..cb7cb6e --- /dev/null +++ b/Test_Module/src/test_module/Module_call.py @@ -0,0 +1,14 @@ +# /// script +# requires-python = ">=3.13" +# dependencies = [ +# "joblib", +# "matplotlib", +# "numpy", +# "scipy", +# ] +# /// + +import repre_sample_2D as rstd + +print(help(rstd.read_cmd())) + diff --git a/Test_Module/src/test_module/__init__.py b/Test_Module/src/test_module/__init__.py new file mode 100644 index 0000000..dada999 --- /dev/null +++ b/Test_Module/src/test_module/__init__.py @@ -0,0 +1,2 @@ +def main() -> None: + print("Hello from test-module!") diff --git a/Test_Module/src/test_module/__pycache__/repre_sample_2D.cpython-313.pyc b/Test_Module/src/test_module/__pycache__/repre_sample_2D.cpython-313.pyc new file mode 100644 index 0000000000000000000000000000000000000000..5b5fd00dcd31ffa8264703d5db0445b8d7d66dfe GIT binary patch literal 36115 zcmd7530PZKo+qkZ0t8~;7qQvKX7PeIY{$mNU}GD{2pJqmhyVeyg+#7|F-ly?dtK8l zC$2F#skU(Z+BnI4#$7cpq>}EC>3mbpRK2QnRnHsUh!iRnQ{#D){(ADweD8BAd6k-a z>+gTA?gEkRq`GG29niVwo_+nF|8~y(JT*001@lj0|9s@>|4F6#5A-4$bKLRy0j)~) zU6oD6scdSS=9rpOv!{mBvZs#Iv8SHXv!{VGu&0qT;;B7mYER;l+LO8D_7pC~N_psx zncGvjROZ$kOXJeur$1(CPv_E^pW#?WdnT9Jp2cOw<79I=EYIBbJT4!8#zGZWkguvx 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dependencies = [ +# "joblib", +# "matplotlib", +# "numpy", +# "scipy", +# ] +# /// +# -*- coding: utf-8 -*- +""" +Program for the selection of the most representative molecular geometries for spectra modelling. + +@author: Stepan Srsen +""" + +import sys #allows access to system-specific parameters and functions +import numpy as np #numerical opperations and arrays +import random #random number generations / random selections +import math #mathematical functions +import time #tracking execution times / delays +import os #interacts with the oparating system, file and directory operations +from joblib import Parallel, delayed, cpu_count #imported tools for parallel processing +from argparse import ArgumentParser #creating a command-line interface (interacting with a computer program by inputting lines of text - command lines) +import datetime +from scipy.stats import gaussian_kde #Kernel Density Estimation (KDE), a non-parametric way to estimate a PDF +from scipy.spatial.distance import pdist, squareform #computing pairwise distances and converting them into square matrices +import matplotlib as mpl +# mpl.use('agg') # noninteractive backend when there are problems with the $DISPLAY +import matplotlib.pyplot as plt + +def read_cmd(): + """Function for command line parsing.""" #command line parsing (string analysis) +# parser = calc_spectrum.read_cmd(parse=False) + parser = ArgumentParser(description='Spectrum reduction.') #creates an ArgumentParser object with a description of the programme + parser.add_argument('infile', help='Input file.') #defines a positional argument for the input file + parser.add_argument('-n', '--nsamples', type=int, default=1, + help='Number of samples.') #defines an optional argument for the number of samples + parser.add_argument('-N', '--nstates', type=int, default=1, + help='Number of excited states (ground state not included).') #efines an optional argument for the number of excited states (not counting the ground state) + parser.add_argument('-v', '--verbose', action='store_true', + help='Activate verbose mode.') #defines a flag to enable 'verbose' output + parser.add_argument('-j', '--ncores', type=int, default=1, + help='Number of cores for parallel execution of computatinally intensive subtasks:' + + ' cross-validation bandwidth setting, error bars, geometry reduction.') #defines an optional argument for the number of cores used in parallel processing + + parser.add_argument('-S', '--subset', type=int, default=0, + help='Number of representative molecules.') #defines an optional argument for the number of representative molecules (subset size) + parser.add_argument('-c', '--cycles', type=int, default=1000, + help='Number of cycles for geometries reduction.') #defines an optional argument for the number of cycles in the geometry reduction (optimisation) process + parser.add_argument('-J', '--njobs', dest='njobs', type=int, default=1, + help='Number of reduction jobs.') #defines an optional argument for the number of independent reduction jobs + parser.add_argument('-w', '--weighted', action='store_true', + help='Weigh the distributions during optimization by spectroscopic importance ~E*tdm^2.') #defines a flag to weigh distributions during optimization by spectroscopic importance (~E*tdm^2) + parser.add_argument('--pdfcomp', choices=['KLdiv','JSdiv','KStest', 'kuiper', 'SAE', 'RSS', 'cSAE', 'cRSS'], default='KLdiv', + help='Method for comparison of probability density functions.') #defines an optional argument to choose the method for comparing probability density functions + parser.add_argument('--intweights', action='store_true', + help='Activate optimization of integer weights for individual geometries (instead of 0/1).') #defines a flag (T/F value, this case 0/1) to optimize integer weights (instead of binary 0/1 selection) for each geometry + + return parser.parse_args() #parses the command line (breaks into components) and returns the options + +class PDFDiv: ### PDF divergence methods + """Class with different methods to calculate the divergence of two probability density functions.""" + + @staticmethod + def KLdiv(pdf1, pdf2, normalized=False, normalize=False): + """Generalized Kullback-Leibler divergence. pdf1 is used for probabilities.""" + + # https://en.wikipedia.org/wiki/Kullback%E2%80%93Leibler_divergence#Interpretations + # maybe normalize both by pdf1 for exact but comparable results? currently done in get_PDF + if normalize or not normalized: #if normalisation is required or the data is not yet normalized, calculate the total weight + norm1 = np.sum(pdf1) + norm2 = np.sum(pdf2) + if normalize: #normalisation of the PDFs if requested + pdf1 /= norm1 + pdf2 /= norm2 + normalized = True + thr = 1e-15 #tiny threshold to avoid division by zero + if not normalized: + thr *= norm1 + indices = pdf1>thr #considering indices only where pdf1 is above the threshold + # print(pdf1.shape) + pdf1 = pdf1[indices] + # print(pdf1.shape) + pdf2 = pdf2[indices] + pdf1 = pdf1 + thr #offset by the threshold to avoid taking logs of zero + pdf2 = pdf2 + thr #offset by the threshold to avoid taking logs of zero + + d = np.divide(pdf1,pdf2) #computing the ratio + np.log(d, out=d) #computing the log of the ratio + np.multiply(d, pdf1, out=d) #multiplying elements by pdf1 + d = np.sum(d) + if not normalized: + d += -norm1 + norm2 #adjusting for the unnormalised case + # print(d) + return d + + @staticmethod + def JSdiv(pdf1, pdf2): + """Jensen–Shannon divergence.""" #symmetrised and smoothed version of the KL divergence + + pdf3 = (pdf1 + pdf2) / 2 #average of the 2pdfs + d = 0.5*PDFDiv.KLdiv(pdf1, pdf3) + 0.5*PDFDiv.KLdiv(pdf2, pdf3) #computing the divergence as the average of the KL divergence from each pdf to the average + # print(d) + return d + + @staticmethod + def KStest(pdf1, pdf2): + """Kolmogorov–Smirnov test.""" #computes the maximum difference between the cumulative distribution functions (CDFs) + + cdf1 = 0.0 + cdf2 = 0.0 + d = 0.0 + for i in range(len(pdf1)): #incrementally build the CDFs and track the maximum difference + cdf1 += pdf1[i] + cdf2 += pdf2[i] + dact = abs(cdf1-cdf2) + if dact > d: + d = dact + return d + + @staticmethod + def kuiper(pdf1, pdf2): + """Kuiper test.""" #similar to the KS test but takes into account both the maximum positive and negative deviations + + cdf1 = 0.0 + cdf2 = 0.0 + dminus = 0.0 + dplus = 0.0 + for i in range(len(pdf1)): #computes cumulative sums and track the deviations + cdf1 += pdf1[i] + cdf2 += pdf2[i] + dminusact = cdf1-cdf2 + dplusact = -dminusact + if dminusact > dminus: + dminus = dminusact + if dplusact > dplus: + dplus = dplusact + d = dplus+dminus #the Kuiper statistic is the sum of the maximum deviations + return d + + @staticmethod + def SAE(pdf1, pdf2): + """Sum of absolute errors/differences.""" #computes the total absolute difference between the two PDFs + + # proc ne suma ctvercu odchylek? ---> percent not sum of ??? deviations + d = np.sum(np.abs(pdf1-pdf2)) + return d + + @staticmethod + def RSS(pdf1, pdf2): + """Residual sum of squares.""" #computes the sum of the squared differences between the two PDFs + + d = np.sum(np.power(pdf1-pdf2, 2)) + return d + + @staticmethod + def cSAE(pdf1, pdf2): + """Sum of absolute errors/differences of CDFs corresponding to given PDFs.""" + #computes the absolute differences between the cumulative distribution functions (CDFs) derived from the PDFs + cdf1 = np.cumsum(pdf1) + cdf2 = np.cumsum(pdf2) + d = np.sum(np.abs(cdf1-cdf2)) + return d + + @staticmethod + def cRSS(pdf1, pdf2): + """Residual sum of squares of CDFs corresponding to given PDFs.""" #computes the squared differences between the CDFs corresponding to the PDF + + cdf1 = np.cumsum(pdf1) + cdf2 = np.cumsum(pdf2) + d = np.sum(np.power(cdf1-cdf2, 2)) + return d + +class GeomReduction: + """Main class for the optimization of representative sample.""" + + def __init__(self, nsamples, nstates, subset, cycles, ncores, njobs, weighted, pdfcomp, intweights, verbose, dim1=False): + self.nsamples = nsamples + # if nstates > 1: + # print("ERROR: implemented only for 1 state!") + # return False + self.nstates = nstates #number of excited states + self.exc = np.empty((nsamples, nstates)) #array holding the excitation energies + self.trans = np.empty((nsamples, nstates, 3)) #array for 3D transition dipole moments + self.grid = None #grid later created for evaluating PDFs + self.subset = subset #number of representative molecules to select + self.cycles = cycles #number of cycles for the simulated annealing process ??? + self.ncores = ncores #number of CPU cores for parallel tasks + self.njobs = njobs #number of independent reduction jobs + self.verbose = verbose #verbosity flag + self.subsamples = [] #list to store indices of the selected representative subsample + self.sweights = None #weights associated with each selected geometry + self.origintensity = None #PDF of the full (original) data + self.weighted = weighted #flag to use weighted PDFs + self.calc_diff = getattr(PDFDiv, pdfcomp) #dynamically assign the divergence function based on the chosen method + self.intweights = intweights #whether to optimize integer weights + self.dim1 = dim1 #Flag: if True, operate in one dimension only (excitation energy only) + self.pid = os.getpid() #process ID, used for naming files and logging + + def read_data(self, infile): + """Reads and parses input data from given input file.""" + + self.infile = infile #stores the filename + self.time = datetime.datetime.now() #timestamp for filenaming + with open(self.infile, "r") as f: + i = 0 #line counter + j = 0 #sample counter + k = -1 #state counter (will be incremented to start at 0) + for line in f: + if (i % 2 == 1): #odd-numbered lines (contain the transition dipole moment components) + temp = line.split() #splits the line into individual number strings + try: + # assigning transition dipole moments as a tuple + self.trans[j][k] = (float(temp[0]), float(temp[1]), float(temp[2])) + except: #error handling if the expected three numbers are not present + print("Error: Corrupted line "+str(i+1)+" in file "+self.infile) + print("I expected 3 columns of transition dipole moments, got:") + print(line) + sys.exit(1) + else: #even-numbered lines (contain excitation energy) + k += 1 #move to the next state + if k == self.nstates: + k = 0 #reset state counter once all states have been read + j += 1 #move to the next sample + if j >= self.nsamples: + if line.strip() != "": #check if there are extra transitions + print("Error: Number of transitions in the input file is bigger than the number of samples multiplied by the number of states.") + sys.exit(1) + break + try: + self.exc[j][k] = float(line) #convert the excitation energy to a float and store it + except: + print("Error when reading file "+self.infile+" on line: "+str(i+1)) + print("I expected excitation energy, but got:" + line) + sys.exit(1) + i += 1 + if (i != 2*self.nsamples*self.nstates): #verify that the file contained exactly the expected number of lines + print("Error: Number of transitions in the input file is smaller than the number of samples multiplied by the number of states.") + sys.exit(1) + + self.trans = np.power(self.trans,2) #post-processing: square the transition dipole moments + self.trans = np.sum(self.trans, axis=2) #sum the squared components to obtain a single scalar value per transition + self.weights = self.exc*self.trans #calculate the weight for each transition as the product of excitation energy and the (summed) dipole moment + self.wnorms = np.sum(self.weights, axis=0)/np.sum(self.weights) #normalise the weights per state + + def get_name(self): + """Defines the basename for the generated files.""" + + bname = os.path.basename(self.infile) #extracts the base name (without directory) of the input file + name = bname.split(".")[0] #removes the file extension + return 'absspec.' + name + '.n' + str(self.nsamples) + '.' + self.time.strftime('%Y-%m-%d_%H-%M-%S') # + '.' + str(self.pid) #creates a unique file name using the base name, number of samples, and a timestamp + + + def get_PDF(self, samples=None, sweights=None, h='silverman', gen_grid=False): + """Calculates probability density function for given data on a grid.""" #uses Gaussian kernel density estimation (KDE) to approximate the PDF from a set of samples + + # TODO: compare each state separately or create common grid and intensity? + # TODO: weigh states by corresponding integral intensity, i.e. sum(ene*trans**2)? + if samples is None: + samples = slice(None) #use all samples if none are specified + + if gen_grid: #gnerates the grid on which the PDF will be evaluated + + # TODO: accept the params as argument, e.g. gen_grid=(100,1) + self.n_points = 100 #number of grid points per dimesnion + n_sigma = 1 #extends the grid by 1 standard deviation + + norm = 1 + if self.weighted: + if sweights is not None: #normalisation using the weighted sum of intensities + norm = np.sum(self.weights[samples]*sweights)/np.sum(sweights) + else: + norm = np.sum(self.weights[samples])/len(self.weights[samples]) + h1 = np.amax(np.std(self.exc[samples], axis=0)) #estimates bandwidth based on the standard deviation of the excitation energies + self.exc_min = self.exc[samples].min() - n_sigma*h1 #defines grid limits for excitation energies (minimum) + self.exc_max = self.exc[samples].max() + n_sigma*h1 #defines grid limits for excitation energies (maximum) + dX = (self.exc_max - self.exc_min)/(self.n_points-1) #grid spacing + if self.dim1: #for 1D KDE, creates a linear grid + self.grid = np.linspace(self.exc_min, self.exc_max, self.n_points) + self.norm = dX/norm + else: #for 2D KDE, defines grid limits for the transition dipole moments + h2 = np.amax(np.std(self.trans[samples], axis=0)) + self.trans_min = self.trans[samples].min() - n_sigma*h2 + self.trans_max = self.trans[samples].max() + n_sigma*h2 + X, Y = np.mgrid[self.exc_min : self.exc_max : self.n_points*1j, self.trans_min : self.trans_max : self.n_points*1j] #creates a mesh grid using mgrid + dY = (self.trans_max - self.trans_min)/(self.n_points-1) + self.norm = dX*dY/norm #sets the norm using full-sample PDF to obtain comparable values of divergences (combined normalisation factor) + self.grid = np.vstack([X.ravel(), Y.ravel()]) #flattens the grid into a 2-row array (each row represents one coordinate axis) + if self.subset == 1: #for the special case of a single representative geometry, prepares a list to store kernels + self.kernel = [] + + # pdf = np.zeros((self.nstates, self.n_points**2)) + if self.dim1: #initialise an array for the PDF values (different shape for 1D vs. 2D) + pdf = np.zeros((self.n_points)) + else: + pdf = np.zeros((self.n_points**2)) + + for state in range(self.nstates): #loops over each excited state + exc = self.exc[samples,state] #extracting excitation energies + trans = self.trans[samples,state] #extracting corresponding dipole data + if self.dim1: + values = exc[None,:] #for 1D + else: + values = np.vstack([exc, trans]) # TODO: index values directly ####for 2D, stacks excitation energies and dipole values + # h = bandwidth + norm = self.wnorms[state] #sets normalisation value for the state + weights = None + if self.weighted: + if sweights is not None: + norm = np.sum(self.weights[samples,state]*sweights)/np.sum(sweights) + weights = self.weights[samples,state]*sweights + else: + norm = np.sum(self.weights[samples,state])/len(self.weights[samples,state]) + weights = self.weights[samples,state] + elif sweights is not None: + weights = sweights + if gen_grid and self.subset == 1: #creates a Gaussian KDE object using the chosen bandwidth method and optional weights + kernel = gaussian_kde(values, bw_method=h, weights=weights) + # save the kernels so they can be reused later for self.subset=1 as they cannot be initialized in a regular way + self.kernel.append(kernel) #saves the kernel so that it can be reused later (necessary when subset==1) + elif self.subset == 1: + # reuse the saved kernel when self.subset=1 as they cannot be initialized in a regular way + kernel = self.kernel[state] #reuses the saved kernel + kernel.dataset = values #updates the data in the kernel + # kernel.weights = weights[:, None] + # print(kernel.dataset) + # norm *= self.nsamples + else: + kernel = gaussian_kde(values, bw_method=h, weights=weights) + + # pdf[state] = kernel(self.grid[state])*self.norm[state]*norm #*self.gweights + pdf += kernel(self.grid)*self.norm*norm#*self.wnorms[state] #*self.gweights ###evaluates the kernel on the grid and accumulates the contribution + # print('pdf sum', np.sum(pdf), norm) + + return pdf + + def select_subset(self, randomly=True): + """Random selection of a subsample of a given size.""" #returns the indices (and optionally initial integer weights) of the representative geometries + + if randomly: + samples = np.array(random.sample(range(self.nsamples), self.subset)) #randomly selects 'subset' number of sample indices from the full set + else: + if self.nstates > 1: #deterministic selection based on maximizing distances (only applicable for one state) + print('ERROR: intial subset generation with maximal distances is not supported for multiple states.') + return + exc = self.exc[:,0] # only for one state ###considers only the excitation energies of the single state + trans = self.trans[:,0] + weights = self.weights[:,0] + exc = exc/np.average(exc, weights=weights) #normalises the values by their weighted averages + trans = trans/np.average(trans, weights=weights) + values = np.vstack([exc, trans]).T #stacks into 2D coordinates + dists = squareform(pdist(values)) #computes the pairwise distances between points + samples = [np.argmax(np.sum(dists, axis=1))] #chooses the sample with the largest overall distance as the first representative + while len(samples) < self.subset: #iteratively adds the sample which maximizes the minimal distance to the current subset + sample = np.argmax(np.min(dists[:,samples], axis=1)) + samples.append(sample) + samples = np.array(samples) + + if self.intweights and self.subset>1: + weights = int(self.nsamples/self.subset + 0.5)*np.ones(samples.shape, dtype=int) #for integer weights, initialises each with nsamples/subset (rounded) + else: + weights = None + return samples, weights + + def swap_samples(self, samples, weights=None): + """Swap one datapoint between the representative subsample and the rest.""" #The function makes a small change in the current solution by either swapping one sample or adjusting weights + + index1 = random.randrange(len(samples)) #randomly chooses an index within the current subsample + change_weights = np.random.randint(5) # prob to change weights instead of swapping given by 1-1/change_weights ###decides randomly (with about a 1 in 5 chance) to change weights rather than swap + # change_weights = 1 + if change_weights==0 or weights is None: + rest = list(set(range(self.nsamples)) - set(samples)) #computes the set of indices not in the current subsample + index2 = random.randrange(len(rest)) + samples[index1] = rest[index2] #swaps the selected sample with a new one from the remaining set + return samples, weights + index2 = random.randrange(len(samples)) #otherwise, adjusts the integer weights + while weights[index2]==1 or index1==index2: #ensures a weight is not reduced below 1 + index1 = random.randrange(len(samples)) + index2 = random.randrange(len(samples)) + weights[index1] += 1 + weights[index2] -= 1 + # add = np.random.randint(2) + # if add or weights[index1]==1: + # weights[index1] += 1 + # else: + # weights[index1] -= 1 + return samples, weights + + def SA(self, test=False, pi=0.9, pf=0.1, li=None, lf=None): + """Simulated annealing optimization for the selection of a subsample minimizing given divergence.""" #Simulated Annealing is a probabilistic method that allows uphill moves (worse solutions) with a probability that decreases over time (temperature), helping to avoid local minima + + if test: #if in test mode, performs a short run to calibrate parameters + subsamples = self.subsamples + weights = self.sweights + it = 1 + diffmax = 0 + diffmin = np.inf + else: + subsamples, weights = self.select_subset() #starts by selecting an initial subset + subsamples_best = subsamples + weights_best = weights + d_best = np.inf #initialises best divergence to infinity + + nn = self.subset*(self.nsamples-self.subset) #computes the total number of possible swaps + if not li: + itmin = 1 + else: + itmin = nn*li + if not lf: + itmax = int(math.ceil(nn/self.nsamples)) + else: + itmax = nn*lf + if itmin==itmax: + itc = 1 + loops = itmin*self.cycles + else: + itc = math.exp((math.log(itmax)-math.log(itmin))/self.cycles) #adjusts the length of the Markov chain over cycles + loops = int(itmin*(itc**(self.cycles)-1)/(itc-1)) #neglects rounding + it = itmin + + self.subsamples = np.copy(subsamples) + if weights is not None: + self.sweights = np.copy(weights) + sa_test_start = time.time() #runs a short test cycle to estimate the appropriate temperature range + ti, tf = self.SA(test=True, pi=pi, pf=pf) + sa_test_time = time.time() - sa_test_start + tc = math.exp((math.log(tf)-math.log(ti))/self.cycles) #calculates the temperature decay coefficient + temp = ti #sets the initial temperature + + intensity = self.get_PDF(samples=subsamples, sweights=weights) #computes the PDF of the current subsample + d = self.calc_diff(self.origintensity, intensity) #calculates the divergence (difference) between the original full-sample PDF and the subsample PDF + # d = 0 + # for state in range(self.nstates): + # d += self.calc_diff(self.origintensity, intensity)*self.wnorms[state] + + if not test: #estimates and prints the expected run time based on the test cycle + m, s = divmod(int(round(sa_test_time*loops/self.cycles)), 60) + h, m = divmod(m, 60) + print('Ti', ti, 'Tf', tf) + print('Li', itmin, 'Lf', itmax) + toprint = str(self.pid)+":\tInitial temperature = "+str(ti) + toprint += ", Final temperature = "+str(tf)+", Temperature coefficient = "+str(tc) + toprint += "\n\tMarkov Chain Length coefficient = "+str(itc)+", Initial D-min = "+str(d) + toprint += "\n\tEstimated run time: "+str(h)+" hours "+str(m)+" minutes "+str(s)+" seconds" + print(toprint) +# sys.stdout.flush() + + for _ in range(self.cycles): #begins the SA cycles + for _ in range(int(round(it))): + subsamples_i = np.copy(subsamples) #creates a candidate solution by copying the current subsample + weights_i = None + if weights is not None: + weights_i = np.copy(weights) + subsamples_i, weights_i = self.swap_samples(subsamples_i, weights_i) #makes a small change (swap one sample or adjust weights) + intensity = self.get_PDF(samples=subsamples_i, sweights=weights_i) #evaluates the PDF and computes its divergence + d_i = self.calc_diff(self.origintensity, intensity) + # d_i = 0 + # for state in range(self.nstates): + # d_i += self.calc_diff(self.origintensity, intensity)*self.wnorms[state] + # print('d', d) + if test: + prob = 1 + diff = abs(d_i - d) + if diff > diffmax: + diffmax = diff + elif diff < diffmin and diff > 0: + diffmin = diff + else: + if d_i < d: + prob = 1.0 + if d_i < d_best: + subsamples_best = subsamples_i + weights_best = weights_i + d_best = d_i + else: + prob = math.exp((d - d_i)/ temp) #accepts worse solutions with a probability that decreases with temperature + if prob >= random.random(): #decides whether to accept the candidate solution + subsamples = subsamples_i + weights = weights_i + d = d_i + if not test: #decreases the temperature and adjusts the chain length + temp *= tc + it *= itc + if test: + print('diffmax', diffmax, 'diffmin', diffmin, 'd', d) + return -diffmax/math.log(pi), -diffmin/math.log(pf) #returns estimated initial and final temperatures + + pdf = self.get_PDF(subsamples_best, sweights=weights_best) #evaluates the best candidate and prints the result + print('PDF sum', np.sum(pdf)) + print('best d', d_best) + self.subsamples = subsamples_best + self.sweights = weights_best + print(subsamples_best, weights_best) + return d_best + + # def random_search(self): + # """Optimization of the representative sample using random search to minimize given divergence.""" + # + # self.sweights = None + # div = np.inf + # for i in range(self.cycles): + # subsamples, _ = self.select_subset() + # if self.recalc_sigma: + # intensity = self.spectrum.recalc_kernel(samples=subsamples) + # else: + # intensity = self.spectrum.recalc_spectrum(samples=subsamples) + # div_act = self.calc_diff(self.origintensity, intensity) + # if div_act <= div: + # self.subsamples = subsamples + # div = div_act + # print("Sample"+str(i)+": D-min ="+str(div)) + # if self.recalc_sigma: + # self.spectrum.recalc_kernel(samples=self.subsamples) + # else: + # self.spectrum.recalc_spectrum(samples=self.subsamples) + # return div + + def extensive_search(self, i): + """Optimization of the representative geometry using extensive search to minimize given divergence.""" #for a given sample index i, computes the divergence without modifying the subsample + + self.subsamples = [i] + self.sweights = None + # if self.recalc_sigma: + # self.spectrum.recalc_kernel(samples=self.subsamples) + intensity = self.get_PDF(self.subsamples, self.sweights) + div = self.calc_diff(self.origintensity, intensity) + return div + + def reduce_geoms_worker(self, i, li=None, lf=None): + """Wrapper for SA opt. for the selection of a subsample minimizing given divergence.""" #run as a worker in parallel processing + + name = self.get_name() + '.r' + str(self.subset) #creates a unique directory name for the results + os.chdir(name) #changes directory into the result folder + orig_stdout = sys.stdout #saves the original standard output + with open('output_r'+str(self.subset)+'.txt', 'a') as f: + sys.stdout = f #redirects the output to a log file + div = self.SA(li=li, lf=lf) #runs the simulated annealing optimisation + #self.spectrum.writeout(i) + self.writegeoms('r'+str(self.subset)+'.'+str(i)) #saves the selected geometries + sys.stdout = orig_stdout #restores the standard output + os.chdir('..') #goes back to the parent directory + return div, self.subsamples, self.sweights + + #TODO: make random search work + #def random_geoms_worker(self, i): + # """Wrapper for representative sample opt. using random search to minimize given divergence.""" + # + # name = self.get_name() + '.r' + str(self.subset) + # os.chdir(name) + # orig_stdout = sys.stdout + # with open('output_r'+str(self.subset)+'_rnd.txt', 'a') as f: + # sys.stdout = f + # div = self.random_search() + # #self.spectrum.writeout("rnd."+str(i)) + # self.writegeoms('r'+str(self.subset)+'.'+'rnd.'+str(i)) + # sys.stdout = orig_stdout + # os.chdir('..') + # return div, self.subsamples, self.sweights + + def extensive_search_worker(self, i): #extensive search worker is an alternative (exhaustive search) method + """Wrapper for representative geometry opt. using extensive search to minimize given divergence.""" + + name = self.get_name() + '.r' + str(self.subset) + os.chdir(name) + orig_stdout = sys.stdout + with open('output_r'+str(self.subset)+'_ext.txt', 'a') as f: + sys.stdout = f + div = self.extensive_search(i) + #self.spectrum.writeout("ext."+str(i)) + #self.writegeoms('r'+str(self.subset)+'.'+'.ext.'+str(i)) + sys.stdout = orig_stdout + os.chdir('..') + return div, self.subsamples, self.sweights + + def process_results(self, divs, subsamples, sweights, suffix=''): + """Process and print results from representative sample optimization.""" #selects the best solution (lowest divergence) and writes output files + + print('average divergence', np.average(divs)) + print('divergence std', np.std(divs)) + min_index = np.argmin(divs) + min_div = divs[min_index] + self.subsamples = subsamples[min_index] + self.sweights = sweights[min_index] + print('minimum divergence:', min_div, ', minimum index:', min_index) + self.writegeoms('r'+str(self.subset)+'.'+suffix+str(min_index)) + intensity = self.get_PDF(self.subsamples, self.sweights) + print('optimal PDF sum', np.sum(intensity)) + name = self.get_name()+'.r'+str(self.subset)+'.'+suffix+str(min_index) + np.savetxt(name+'.exc.txt', self.exc[self.subsamples]) #saves the excitation energies, transition dipole moments, and PDF data to text files + np.savetxt(name+'.tdm.txt', self.trans[self.subsamples]) + np.savetxt(name+'.pdf.txt', np.vstack((self.grid, intensity)).T) + self.save_pdf(pdf=intensity, fname=name+'.pdf', markers=True) #saves a plot image of the PDF + + def reduce_geoms(self): + """Central function calling representative sample optimization based on user inputs.""" #calculates the full-sample PDF, saves initial data, and then runs optimization jobs in parallel + + self.origintensity = self.get_PDF(gen_grid=True) + print('original PDF sum', np.sum(self.origintensity)) + #np.savetxt(self.get_name()+'.exc.txt', self.exc) + #np.savetxt(self.get_name()+'.tdm.txt', self.trans) + np.savetxt(self.get_name()+'.pdf.txt', np.vstack((self.grid, self.origintensity)).T) + self.save_pdf(pdf=self.origintensity, fname=self.get_name()+'.pdf') + if self.subset == 1: + # edit the saved kernels for self.subset=1 as they cannot be initialized in a regular way + # maybe move to get_PDF? + for kernel in self.kernel: #for the case of a single representative geometry, adjusts the saved kernels + kernel.set_bandwidth(bw_method=1) + kernel.n = 1 + kernel._neff = 1 + kernel._weights = np.ones((1)) + + name = self.get_name() + '.r' + str(self.subset) #creates a directory for saving the reduction results + os.mkdir(name) + + with Parallel(n_jobs=self.ncores, verbose=1*int(self.verbose)) as parallel: #run the SA optimisation in parallel using the specified number of cores + divs, subsamples, sweights = zip(*parallel(delayed(self.reduce_geoms_worker)(i) for i in range(self.njobs))) + print('SA divergences:') + self.process_results(divs, subsamples, sweights) + + # # calculate # of loops to provide comparable resources to random search + # nn = self.subset*(self.nsamples-self.subset) + # itmin = 1 + # itmax = int(math.ceil(nn/self.nsamples)) + # itc = math.exp((math.log(itmax)-math.log(itmin))/self.cycles) + # loops=0 + # it=itmin + # for _ in range(self.cycles): + # for _ in range(int(round(it))): + # loops+=1 + # it*=itc + # print('# of loops', loops) + # # print('loops approx.', int(itmin*(itc**(self.cycles)-1)/(itc-1)), 'Li', itmin, 'Lm', itmax) + # self.cycles = loops + # with Parallel(n_jobs=self.ncores, verbose=1*int(self.verbose)) as parallel: + # divs, subsamples, sweights = zip(*parallel(delayed(self.random_geoms_worker)(i) for i in range(self.njobs))) + # print('Random divergences:') + # self.process_results(divs, subsamples, sweights, suffix='rnd.') + + if self.subset==1: #if only one representative geometry is requested, performs an exhaustive search over all samples + with Parallel(n_jobs=self.ncores, verbose=1*int(self.verbose)) as parallel: + divs, subsamples, sweights = zip(*parallel(delayed(self.extensive_search_worker)(i) for i in range(self.nsamples))) + min_index = np.argmin(divs) + print('Extensive search = global minimum:') + self.process_results(divs, subsamples, sweights, suffix='ext.') + + def save_pdf(self, pdf, fname, markers=False, plot=False, ext='png', dpi=72): + """Saves PDF as an image.""" #creates a plot of the PDF (and optionally overlays markers for selected geometries) and saves it to a file + + samples = self.subsamples + if not plot: + plt.ioff() #turns off interactive plotting + plt.figure() + plt.xlim([self.exc_min, self.exc_max]) + plt.xlabel('$\mathit{E}$/eV') + if self.dim1: + if markers: #for 1D data, plots the PDF versus excitation energy + plt.plot(self.exc[samples].ravel(), np.zeros((len(self.exc[samples].ravel()))), 'k.', markersize=2) + # plt.plot(self.grid, self.origintensity) + plt.plot(self.grid, pdf) + else: + Z = np.reshape(pdf.T, (self.n_points,self.n_points)) #for 2D data, reshapes the PDF to a grid and displays it as an image + plt.imshow(np.rot90(Z), cmap=plt.cm.gist_earth_r, extent=[self.exc_min, self.exc_max, self.trans_min, self.trans_max], aspect='auto') + if markers: + plt.plot(self.exc[samples].ravel(), self.trans[samples].ravel(), 'k.', markersize=2) + plt.ylim([self.trans_min, self.trans_max]) + plt.ylabel('$\mathit{\mu}^2$/a.u.') + plt.savefig(fname+'.'+ext, bbox_inches='tight', dpi=dpi) + if plot: + plt.show() + else: + plt.ion() #re-enables interactive mode + + def writegeoms(self, index=None): + """Writes a file with indices of the selected representative geometries.""" #the output file contains either one-based indices or indices with associated weights + + indexstr = '' + if index is not None: + indexstr = '.' + str(index) + outfile = self.get_name() + indexstr + '.geoms.txt' + with open(outfile, "w") as f: + for i in range(len(self.subsamples)): + if self.sweights is None: + f.write('%s\n' % (self.subsamples[i]+1)) #writes the sample index (adding 1 for one-based indexing) + else: + f.write('%s %s\n' % (self.subsamples[i]+1, self.sweights[i])) #writes the sample index and its corresponding integer weight + +if __name__ == "__main__": #main programme entry point + random.seed(0) #seed the random number generator for reproducibility + start_time = time.time() #records the start time for the overall execution + options = read_cmd() #parse command-line arguments + if options.verbose: + print("OPTIONS:") + for option in vars(options): + print(option, getattr(options, option)) + print() + print("Number of CPUs on this machine:", cpu_count()) + + geomReduction = GeomReduction(options.nsamples, options.nstates, options.subset, options.cycles, options.ncores, + options.njobs, options.weighted, options.pdfcomp, options.intweights, options.verbose) #creates an instance of GeomReduction with parameters from the command-line + geomReduction.read_data(options.infile) #reads the input molecular data + geomReduction.reduce_geoms() #performs the geometry reduction (optimisation) to select representative geometries + + #if options.verbose: + print('INFO: wall time', round(time.time()-start_time), 's') #prints the total wall time \ No newline at end of file From 94774bd1ca9898b8c0c71fb01ef3223d041c5f84 Mon Sep 17 00:00:00 2001 From: Fel1-x <150053138+Fel1-x@users.noreply.github.com> Date: Fri, 14 Feb 2025 15:53:31 +0000 Subject: [PATCH 09/43] Felix branch (#11) * Updated the directory path for the module * Updated the directory path for the module * Updated the directory path for the module --------- Co-authored-by: Felix Mac-Fall --- .DS_Store | Bin 0 -> 6148 bytes Test_Module/.DS_Store | Bin 0 -> 6148 bytes Test_Module/src/.DS_Store | Bin 0 -> 6148 bytes Test_Module/src/{test_module => }/Module_call.py | 2 +- 4 files changed, 1 insertion(+), 1 deletion(-) create mode 100644 .DS_Store create mode 100644 Test_Module/.DS_Store create mode 100644 Test_Module/src/.DS_Store rename Test_Module/src/{test_module => }/Module_call.py (79%) diff --git a/.DS_Store b/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..1389527101b768893cc1063057cac7e7859e6c8f GIT binary patch literal 6148 zcmeHK!AiqG5S?wSO({YT3gRi?wPLG9C|*LXM=z%6K_w<6XfS3=liEWm@(FDH#u;P|xt-0wjbm zhGZ$49siL5dUtggKm-}&@csQo!6X|7i3~8}Js2i&mbY3TqExPIY*wwRRk!ZkM>%nG zKObj3e{@5$fs{!wxBcKMjwW7X`%I>}AE(hsCB$KbA-C6Y8p=sej?*wxxvpNYYF5o_ z>`kW!?aooFX?MHrS<{|&$?hDV%w{!fXaDf@(tAptQ~9b%75M!r*)lkXH#An%_u`Jy zM5YfIG0&c7F){~8ZO}1TXv7s1p;HlcsxVg!q0`ZCn>fc{p;4!UP&?yu%+A8xP=wkY{k94R;b`QM z8DIt$87S*%gZlsZ>ihp<63>_cW?-!t5S6~$?_o)%w=NY&z1Bv(M&|=a#lc{B)bEMWXt3;w#R&D` z@yT-8v3B+kPcJ6V@k=7#G@%^$R2nFLxpF+dE|GJyMofQIN8EH$dF13J7uW4wik0y@4W5QRaQZi= z7+jZwUzj|{V5w1;Gp=Taam>usH zMGO!F|BM0N8hc|G7G=)XAIrnDRzSOlhJtw|Dj=Y*TmrzrePmY!bzGnhd5*zSBaVW8 RRSrlO0YwOP#K12w@C8O#N$vmu literal 0 HcmV?d00001 diff --git a/Test_Module/src/.DS_Store b/Test_Module/src/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..785673c73693f56852820046bd5ba1182ab804b0 GIT binary patch literal 6148 zcmeHK!AiqG5S?wSO({YT3gRi?wPLG9C|*LXKVU=;Dm5WNgK1Wp)Er77AD}~6$Td+{JrW?=Ts&dy|+m#~us05O;bU4RwTsH-rT6gZF%-zh( zrs=?&+|cY&%GfV$&%cVoeAL=LlS$@9NjOmnQ4nIt?RAs{G9Sok5~M2E)eBa`YK&TY zv)MtnchqUy{eE}ewr72^d&ej9dBfV-KRmq{J;mchzG_khet$}~43_YQ#)|r0+({D4 z@tgy8DIvOf%RsZ#tbk6YsG-54c*}YOESH6sW|GjHtIbp3B?r}zf#aptr%me d74M=dLBCA~qGPboh#nOF5l}SnzzqB;1D^_4Pb~ld literal 0 HcmV?d00001 diff --git a/Test_Module/src/test_module/Module_call.py b/Test_Module/src/Module_call.py similarity index 79% rename from Test_Module/src/test_module/Module_call.py rename to Test_Module/src/Module_call.py index cb7cb6e..0f2e995 100644 --- a/Test_Module/src/test_module/Module_call.py +++ b/Test_Module/src/Module_call.py @@ -8,7 +8,7 @@ # ] # /// -import repre_sample_2D as rstd +import test_module.repre_sample_2D as rstd print(help(rstd.read_cmd())) From d8cb59230f4bb792489e12603706c1200becba4e Mon Sep 17 00:00:00 2001 From: Fel1-x <150053138+Fel1-x@users.noreply.github.com> Date: Fri, 14 Feb 2025 16:54:10 +0000 Subject: [PATCH 10/43] Felix branch (#12) * Updated the directory path for the module * Updated the directory path for the module * Updated the directory path for the module * Added function to represample for direct reading, tested this in module_call.py using code to randomly generate data. Geomreduction produced output' --------- Co-authored-by: Felix Mac-Fall --- Test_Module/src/.idea/.gitignore | 8 ++++++++ .../inspectionProfiles/profiles_settings.xml | 6 ++++++ Test_Module/src/.idea/misc.xml | 7 +++++++ Test_Module/src/.idea/modules.xml | 8 ++++++++ Test_Module/src/.idea/src.iml | 12 ++++++++++++ Test_Module/src/.idea/vcs.xml | 6 ++++++ Test_Module/src/Module_call.py | 15 ++++++++++++++- .../output_r10.txt | 0 .../output_r10.txt | 0 .../__pycache__/__init__.cpython-311.pyc | Bin 0 -> 429 bytes .../__pycache__/repre_sample_2D.cpython-311.pyc | Bin 0 -> 38836 bytes Test_Module/src/test_module/repre_sample_2D.py | 16 +++++++++++++++- 12 files changed, 76 insertions(+), 2 deletions(-) create mode 100644 Test_Module/src/.idea/.gitignore create mode 100644 Test_Module/src/.idea/inspectionProfiles/profiles_settings.xml create mode 100644 Test_Module/src/.idea/misc.xml create mode 100644 Test_Module/src/.idea/modules.xml create mode 100644 Test_Module/src/.idea/src.iml create mode 100644 Test_Module/src/.idea/vcs.xml create mode 100644 Test_Module/src/absspec.Test_Filename.n500.2025-02-14_16-33-26.r10/output_r10.txt create mode 100644 Test_Module/src/absspec.Test_Filename.n500.2025-02-14_16-34-24.r10/output_r10.txt create mode 100644 Test_Module/src/test_module/__pycache__/__init__.cpython-311.pyc create mode 100644 Test_Module/src/test_module/__pycache__/repre_sample_2D.cpython-311.pyc diff --git a/Test_Module/src/.idea/.gitignore b/Test_Module/src/.idea/.gitignore new file mode 100644 index 0000000..13566b8 --- /dev/null +++ b/Test_Module/src/.idea/.gitignore @@ -0,0 +1,8 @@ +# Default ignored files +/shelf/ +/workspace.xml +# Editor-based HTTP Client requests +/httpRequests/ +# Datasource local storage ignored files +/dataSources/ +/dataSources.local.xml diff --git a/Test_Module/src/.idea/inspectionProfiles/profiles_settings.xml b/Test_Module/src/.idea/inspectionProfiles/profiles_settings.xml new file mode 100644 index 0000000..105ce2d --- /dev/null +++ b/Test_Module/src/.idea/inspectionProfiles/profiles_settings.xml @@ -0,0 +1,6 @@ + + + + \ No newline at end of file diff --git a/Test_Module/src/.idea/misc.xml b/Test_Module/src/.idea/misc.xml new file mode 100644 index 0000000..309fdff --- /dev/null +++ b/Test_Module/src/.idea/misc.xml @@ -0,0 +1,7 @@ + + + + + + \ No newline at end of file diff --git a/Test_Module/src/.idea/modules.xml b/Test_Module/src/.idea/modules.xml new file mode 100644 index 0000000..f669a0e --- /dev/null +++ b/Test_Module/src/.idea/modules.xml @@ -0,0 +1,8 @@ + + + + + + + + \ No newline at end of file diff --git a/Test_Module/src/.idea/src.iml b/Test_Module/src/.idea/src.iml new file mode 100644 index 0000000..8b8c395 --- /dev/null +++ b/Test_Module/src/.idea/src.iml @@ -0,0 +1,12 @@ + + + + + + + + + + \ No newline at end of file diff --git a/Test_Module/src/.idea/vcs.xml b/Test_Module/src/.idea/vcs.xml new file mode 100644 index 0000000..b2bdec2 --- /dev/null +++ b/Test_Module/src/.idea/vcs.xml @@ -0,0 +1,6 @@ + + + + + + \ No newline at end of file diff --git a/Test_Module/src/Module_call.py b/Test_Module/src/Module_call.py index 0f2e995..2d779b1 100644 --- a/Test_Module/src/Module_call.py +++ b/Test_Module/src/Module_call.py @@ -8,7 +8,20 @@ # ] # /// +from tabnanny import verbose + +import numpy as np + import test_module.repre_sample_2D as rstd -print(help(rstd.read_cmd())) +MYGEOM = rstd.GeomReduction(500, 3, 10, 10, 1, 1, weighted=False, pdfcomp = "KLdiv", intweights=0, verbose=False) + +# Set the seed for reproducibility +np.random.seed(42) +# Generate random float values around 2 with some noise +excit_e = 2 + (np.random.rand(3, 500) - 0.5) * 4 +excit_e = np.clip(excit_e, 0, 4) +trans_dip_mom = 10 + np.random.rand(3, 500, 3) * 90 +MYGEOM.read_data_direct(excit_e, trans_dip_mom) +MYGEOM.reduce_geoms() diff --git a/Test_Module/src/absspec.Test_Filename.n500.2025-02-14_16-33-26.r10/output_r10.txt b/Test_Module/src/absspec.Test_Filename.n500.2025-02-14_16-33-26.r10/output_r10.txt 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tXMnUn^Mk#2_b!IShG)d;JyP|a Date: Sat, 15 Feb 2025 16:01:22 +0000 Subject: [PATCH 11/43] removed generated files, and adjusted the package to function correctly with TDM x,y,z inputs --- Test_Module/src/.DS_Store | Bin 6148 -> 6148 bytes Test_Module/src/Module_call.py | 12 +++++++----- .../output_r10.txt | 0 .../output_r10.txt | 0 .../src/test_module/repre_sample_2D.py | 4 ++-- 5 files changed, 9 insertions(+), 7 deletions(-) delete mode 100644 Test_Module/src/absspec.Test_Filename.n500.2025-02-14_16-33-26.r10/output_r10.txt delete mode 100644 Test_Module/src/absspec.Test_Filename.n500.2025-02-14_16-34-24.r10/output_r10.txt diff --git a/Test_Module/src/.DS_Store b/Test_Module/src/.DS_Store index 785673c73693f56852820046bd5ba1182ab804b0..37555d33a62f48038d95bef0f57d6e09c5bbd94a 100644 GIT binary patch delta 44 zcmZoMXffDe$i%pPvJq1ur+9U>nW2t?vDxJHOfrm}lg}{8Gj?r$!z9hRn1w?C04-Y# A;{X5v delta 52 zcmZoMXffDe$i%p7vJq1uk5qNFuAzyMfsTTu<>WO?GK@WwPcq3f_D<$ulG@D7%*eW# Io#QV*0E`R{N&o-= diff --git a/Test_Module/src/Module_call.py b/Test_Module/src/Module_call.py index 2d779b1..3f8ff2f 100644 --- a/Test_Module/src/Module_call.py +++ b/Test_Module/src/Module_call.py @@ -7,21 +7,23 @@ # "scipy", # ] # /// - from tabnanny import verbose import numpy as np import test_module.repre_sample_2D as rstd -MYGEOM = rstd.GeomReduction(500, 3, 10, 10, 1, 1, weighted=False, pdfcomp = "KLdiv", intweights=0, verbose=False) +MYGEOM = rstd.GeomReduction(500, 3, 20, 100, 1, 1, weighted=False, pdfcomp = "KLdiv", intweights=0, verbose=False) # Set the seed for reproducibility np.random.seed(42) # Generate random float values around 2 with some noise -excit_e = 2 + (np.random.rand(3, 500) - 0.5) * 4 +excit_e = 2 + (np.random.rand(500, 3) - 0.5) * 4 excit_e = np.clip(excit_e, 0, 4) -trans_dip_mom = 10 + np.random.rand(3, 500, 3) * 90 -MYGEOM.read_data_direct(excit_e, trans_dip_mom) +trans_dip_mom_x = 10 + np.random.rand(500, 3) * 90 +trans_dip_mom_y = 10 + np.random.rand(500, 3) * 90 +trans_dip_mom_z = 10 + np.random.rand(500, 3) * 90 + +MYGEOM.read_data_direct(excit_e, trans_dip_mom_x, trans_dip_mom_y, trans_dip_mom_z) MYGEOM.reduce_geoms() diff --git a/Test_Module/src/absspec.Test_Filename.n500.2025-02-14_16-33-26.r10/output_r10.txt b/Test_Module/src/absspec.Test_Filename.n500.2025-02-14_16-33-26.r10/output_r10.txt deleted file mode 100644 index e69de29..0000000 diff --git a/Test_Module/src/absspec.Test_Filename.n500.2025-02-14_16-34-24.r10/output_r10.txt b/Test_Module/src/absspec.Test_Filename.n500.2025-02-14_16-34-24.r10/output_r10.txt deleted file mode 100644 index e69de29..0000000 diff --git a/Test_Module/src/test_module/repre_sample_2D.py b/Test_Module/src/test_module/repre_sample_2D.py index 67d27da..0322117 100644 --- a/Test_Module/src/test_module/repre_sample_2D.py +++ b/Test_Module/src/test_module/repre_sample_2D.py @@ -199,13 +199,13 @@ def __init__(self, nsamples, nstates, subset, cycles, ncores, njobs, weighted, p self.dim1 = dim1 #Flag: if True, operate in one dimension only (excitation energy only) self.pid = os.getpid() #process ID, used for naming files and logging - def read_data_direct(self, excitation_energies, transition_dipole_moments): + def read_data_direct(self, excitation_energies, transition_dipole_moments_x, transition_dipole_moments_y, transition_dipole_moments_z): self.infile = "Test_Filename" #stores the filename self.time = datetime.datetime.now() self.exc = excitation_energies - self.trans = (transition_dipole_moments[0], transition_dipole_moments[1], transition_dipole_moments[2]) + self.trans = np.stack((transition_dipole_moments_x, transition_dipole_moments_y, transition_dipole_moments_z), axis=-1) self.trans = np.power(self.trans,2) #post-processing: square the transition dipole moments self.trans = np.sum(self.trans, axis=2) #sum the squared components to obtain a single scalar value per transition From d005d54b111deda69942432c16c761e5908811a0 Mon Sep 17 00:00:00 2001 From: Nick Hardman Date: Sat, 15 Feb 2025 16:49:26 +0000 Subject: [PATCH 12/43] added comments to fully cover read_file_directly and Module_call --- Test_Module/src/Module_call.py | 17 ++++++++--------- Test_Module/src/test_module/repre_sample_2D.py | 8 ++++---- 2 files changed, 12 insertions(+), 13 deletions(-) diff --git a/Test_Module/src/Module_call.py b/Test_Module/src/Module_call.py index 3f8ff2f..fbb1561 100644 --- a/Test_Module/src/Module_call.py +++ b/Test_Module/src/Module_call.py @@ -11,19 +11,18 @@ import numpy as np -import test_module.repre_sample_2D as rstd +import test_module.repre_sample_2D as rstd #import the GeomReduction class from the repre_sample_2D module within the test_module package -MYGEOM = rstd.GeomReduction(500, 3, 20, 100, 1, 1, weighted=False, pdfcomp = "KLdiv", intweights=0, verbose=False) +MYGEOM = rstd.GeomReduction(500, 3, 20, 100, 1, 1, weighted=False, pdfcomp = "KLdiv", intweights=0, verbose=False) #create an instance of GeomReduction with specified parameters: 500 samples, 3 states, 20 representative molecules, 100 cycles, 1 core, 1 job, without weighting, using KL divergence for PDF comparison, no integer weights, and verbose off -# Set the seed for reproducibility -np.random.seed(42) -# Generate random float values around 2 with some noise -excit_e = 2 + (np.random.rand(500, 3) - 0.5) * 4 +np.random.seed(42) #set the seed for reproducibility + +excit_e = 2 + (np.random.rand(500, 3) - 0.5) * 4 #generate random excitation energies around 2 eV with noise, and clip them between 0 and 4 eV excit_e = np.clip(excit_e, 0, 4) -trans_dip_mom_x = 10 + np.random.rand(500, 3) * 90 +trans_dip_mom_x = 10 + np.random.rand(500, 3) * 90 #generate random transition dipole moment components for x, y, and z with values between 10 and 100 trans_dip_mom_y = 10 + np.random.rand(500, 3) * 90 trans_dip_mom_z = 10 + np.random.rand(500, 3) * 90 -MYGEOM.read_data_direct(excit_e, trans_dip_mom_x, trans_dip_mom_y, trans_dip_mom_z) -MYGEOM.reduce_geoms() +MYGEOM.read_data_direct(excit_e, trans_dip_mom_x, trans_dip_mom_y, trans_dip_mom_z) #directly feed the generated data into the GeomReduction instance +MYGEOM.reduce_geoms() #start the geometry reduction process to select representative geometries diff --git a/Test_Module/src/test_module/repre_sample_2D.py b/Test_Module/src/test_module/repre_sample_2D.py index 0322117..1a2887c 100644 --- a/Test_Module/src/test_module/repre_sample_2D.py +++ b/Test_Module/src/test_module/repre_sample_2D.py @@ -202,15 +202,15 @@ def __init__(self, nsamples, nstates, subset, cycles, ncores, njobs, weighted, p def read_data_direct(self, excitation_energies, transition_dipole_moments_x, transition_dipole_moments_y, transition_dipole_moments_z): self.infile = "Test_Filename" #stores the filename - self.time = datetime.datetime.now() + self.time = datetime.datetime.now() #records the current date and time - self.exc = excitation_energies - self.trans = np.stack((transition_dipole_moments_x, transition_dipole_moments_y, transition_dipole_moments_z), axis=-1) + self.exc = excitation_energies #assign the provided excitation energies directly to the instance variable + self.trans = np.stack((transition_dipole_moments_x, transition_dipole_moments_y, transition_dipole_moments_z), axis=-1) #combine the separate transition dipole moment components (x, y, and z) into a single NumPy array. The np.stack() function creates a new dimension at the end, so that for each sample (and possibly state) you get a 3-element vector of [x, y, z] self.trans = np.power(self.trans,2) #post-processing: square the transition dipole moments self.trans = np.sum(self.trans, axis=2) #sum the squared components to obtain a single scalar value per transition self.weights = self.exc*self.trans #calculate the weight for each transition as the product of excitation energy and the (summed) dipole moment - self.wnorms = np.sum(self.weights, axis=0)/np.sum(self.weights) + self.wnorms = np.sum(self.weights, axis=0)/np.sum(self.weights) #provides a normalization factor for each state, ensuring that the weights are comparable across states def read_data(self, infile): From c61157d791a66759306f570ac03f23ad8dbdfca9 Mon Sep 17 00:00:00 2001 From: Hamish Ruthven Date: Thu, 27 Feb 2025 12:05:37 +0000 Subject: [PATCH 13/43] Added git.ignore, cleaned up repository --- .DS_Store | Bin 6148 -> 0 bytes .../src/Module_call.py => Module_call.py | 0 .../CalcSpectrumV2.sh | 0 .../calc_spectrum_v2.py | 0 osc2tdm.sh => Old_Implementation/osc2tdm.sh | 0 .../repre_sample_1D.py | 0 .../repre_sample_2D.py | 0 tdm2osc.sh => Old_Implementation/tdm2osc.sh | 0 Test_Module/.DS_Store | Bin 6148 -> 0 bytes Test_Module/README.md | 0 Test_Module/src/.DS_Store | Bin 6148 -> 0 bytes Test_Module/src/.idea/.gitignore | 8 - .../inspectionProfiles/profiles_settings.xml | 6 - Test_Module/src/.idea/misc.xml | 7 - Test_Module/src/.idea/modules.xml | 8 - Test_Module/src/.idea/src.iml | 12 -- Test_Module/src/.idea/vcs.xml | 6 - .../__pycache__/__init__.cpython-311.pyc | Bin 429 -> 0 bytes .../repre_sample_2D.cpython-311.pyc | Bin 38836 -> 0 bytes .../repre_sample_2D.cpython-313.pyc | Bin 36115 -> 0 bytes gitignore.txt | 158 ++++++++++++++++++ Test_Module/pyproject.toml => pyproject.toml | 0 .../__init__.py | 0 .../repre_sample_2D.py | 0 24 files changed, 158 insertions(+), 47 deletions(-) delete mode 100644 .DS_Store rename Test_Module/src/Module_call.py => Module_call.py (100%) rename CalcSpectrumV2.sh => Old_Implementation/CalcSpectrumV2.sh (100%) rename calc_spectrum_v2.py => Old_Implementation/calc_spectrum_v2.py (100%) rename osc2tdm.sh => Old_Implementation/osc2tdm.sh (100%) rename repre_sample_1D.py => Old_Implementation/repre_sample_1D.py (100%) rename repre_sample_2D.py => Old_Implementation/repre_sample_2D.py (100%) rename tdm2osc.sh => Old_Implementation/tdm2osc.sh (100%) delete mode 100644 Test_Module/.DS_Store delete mode 100644 Test_Module/README.md delete mode 100644 Test_Module/src/.DS_Store delete mode 100644 Test_Module/src/.idea/.gitignore delete mode 100644 Test_Module/src/.idea/inspectionProfiles/profiles_settings.xml delete mode 100644 Test_Module/src/.idea/misc.xml delete mode 100644 Test_Module/src/.idea/modules.xml delete mode 100644 Test_Module/src/.idea/src.iml delete mode 100644 Test_Module/src/.idea/vcs.xml delete mode 100644 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+lib/ +lib64/ +parts/ +sdist/ +var/ +wheels/ +share/python-wheels/ +*.egg-info/ +.installed.cfg +*.egg +MANIFEST + +# PyInstaller +# Usually these files are written by a python script from a template +# before PyInstaller builds the exe, so as to inject date/other infos into it. +*.manifest +*.spec + +# Installer logs +pip-log.txt +pip-delete-this-directory.txt + +# Unit test / coverage reports +htmlcov/ +.tox/ +.nox/ +.coverage +.coverage.* +.cache +nosetests.xml +coverage.xml +*.cover +*.py,cover +.hypothesis/ +.pytest_cache/ +cover/ + +# Translations +*.mo +*.pot + +# Django stuff: +*.log +local_settings.py +db.sqlite3 +db.sqlite3-journal + +# Flask stuff: +instance/ +.webassets-cache + +# Scrapy stuff: +.scrapy + +# Sphinx documentation +docs/_build/ + +# PyBuilder +.pybuilder/ +target/ + +# Jupyter Notebook +.ipynb_checkpoints + +# IPython +profile_default/ +ipython_config.py + +# pyenv +# For a library or package, you might want to ignore these files since the code is +# intended to run in multiple environments; otherwise, check them in: +# .python-version + +# pipenv +# According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control. +# However, in case of collaboration, if having platform-specific dependencies or dependencies +# having no cross-platform support, pipenv may install dependencies that don't work, or not +# install all needed dependencies. +#Pipfile.lock + +# PEP 582; used by e.g. github.com/David-OConnor/pyflow +__pypackages__/ + +# Celery stuff +celerybeat-schedule +celerybeat.pid + +# SageMath parsed files +*.sage.py + +# Environments +.env +.venv +env/ +venv/ +ENV/ +env.bak/ +venv.bak/ + +# Spyder project settings +.spyderproject +.spyproject + +# Rope project settings +.ropeproject + +# mkdocs documentation +/site + +# mypy +.mypy_cache/ +.dmypy.json +dmypy.json + +# Pyre type checker +.pyre/ + +# pytype static type analyzer +.pytype/ + +# Cython debug symbols +cython_debug/ + +# setuptools_scm +src/*/_version.py + + +# ruff +.ruff_cache/ + +# OS specific stuff +.DS_Store +.DS_Store? +._* +.Spotlight-V100 +.Trashes +ehthumbs.db +Thumbs.db + +# Common editor files +*~ +*.swp diff --git a/Test_Module/pyproject.toml b/pyproject.toml similarity index 100% rename from Test_Module/pyproject.toml rename to pyproject.toml diff --git a/Test_Module/src/test_module/__init__.py b/src_PyNEAppLES_Call/__init__.py similarity index 100% rename from Test_Module/src/test_module/__init__.py rename to src_PyNEAppLES_Call/__init__.py diff --git a/Test_Module/src/test_module/repre_sample_2D.py b/src_PyNEAppLES_Call/repre_sample_2D.py similarity index 100% rename from Test_Module/src/test_module/repre_sample_2D.py rename to src_PyNEAppLES_Call/repre_sample_2D.py From 959616a5a6ca35ef08bf73799636073458d37d42 Mon Sep 17 00:00:00 2001 From: Hamish Ruthven <151544419+hamruu@users.noreply.github.com> Date: Tue, 4 Mar 2025 17:51:11 +0000 Subject: [PATCH 14/43] Cleanup (#23) * Changed names and fixed naming conflicts * Basic cleanup and added acetoaldehyde molecular data * Cleaned up more * Added harmonic_samples and optfreq_mpq to acetaldehyde --- gitignore.txt => .gitignore | 2 +- acetaldehyde/README.md | 1 + acetaldehyde/harmonic_samples.xyz | 18000 ++++++++++++++++ acetaldehyde/optfreq_mp2_vtz (1).out | 5084 +++++ pyproject.toml | 4 +- Module_call.py => repsample_testcall.py | 2 +- .../pyneapples}/__init__.py | 0 .../pyneapples/rep_sampler_2d.py | 0 8 files changed, 23089 insertions(+), 4 deletions(-) rename gitignore.txt => .gitignore (98%) create mode 100644 acetaldehyde/README.md create mode 100644 acetaldehyde/harmonic_samples.xyz create mode 100644 acetaldehyde/optfreq_mp2_vtz (1).out rename Module_call.py => repsample_testcall.py (90%) rename {src_PyNEAppLES_Call => src/pyneapples}/__init__.py (100%) rename src_PyNEAppLES_Call/repre_sample_2D.py => src/pyneapples/rep_sampler_2d.py (100%) diff --git a/gitignore.txt b/.gitignore similarity index 98% rename from gitignore.txt rename to .gitignore 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12.01100000 +C 6.87493553 5.98948949 5.90812356 12.01100000 +O 7.61021451 7.02751863 5.88035454 15.99900000 +H 5.18288742 7.00248314 5.99380582 1.00800000 +H 4.93844084 5.61150973 6.81398792 1.00800000 +H 5.06099148 5.72336150 4.89914746 1.00800000 +H 7.22010653 5.02259768 5.93561895 1.00800000 diff --git a/acetaldehyde/optfreq_mp2_vtz (1).out b/acetaldehyde/optfreq_mp2_vtz (1).out new file mode 100644 index 0000000..aedecd6 --- /dev/null +++ b/acetaldehyde/optfreq_mp2_vtz (1).out @@ -0,0 +1,5084 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ###### ,####, + ## ## ## ,#' ## #' '# # #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# + '#######' ## ## '#######' #' '# #####' # '####' + + + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship and core code : Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 5.0.4 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Marcus Kettner : VPT2 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : Initial AUTO-CI + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 5.1.0 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED + Core in use : SkylakeX + Copyright (c) 2011-2014, The OpenBLAS Project + + + + +*************************************** +The coordinates will be read from file: aiida.coords.xyz +*************************************** + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: cc-pVTZ + H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989) + He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994) + Li-Be, Na-Mg : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011) + Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993) + Ca : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017 + J. Koput, K. A. Peterson, J. Phys. Chem. 106, 9595 (2002) + Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005) + N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006) + Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999) + Y : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + K. A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124101 (2007) + Ag, Au : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017 + K. A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005) + +----- AuxC basis set information ----- +Your calculation utilizes the auxiliary basis: cc-pVTZ/C + Obtained from the EMSL Basis Set Exchange (bse.pnl.gov) Feb. 2017 + H-He, B-F, Al-Ar, Ga-Kr : F. Weigend, A. Kohn, C. Hattig, J. Chem. Phys. 116, 3175 (2002) + Li-Be, Na-Mg : C. Haettig, Phys. Chem. Chem. Phys. 7, 59 (2005) + Ne : C. Haettig, Phys. Chem. Chem. Phys. 7, 59 (2005) + F. Weigend, A. Kohn, C. Hattig, J. Chem. Phys. 116, 3175 (2002) + Sc-Zn : J. G. Hill, J. A. Platts, J. Chem. Phys. 128, 044104 (2008) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + +INFO : the flag for use of the SHARK integral package has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = aiida.inp +| 1> ### Generated by AiiDA-ORCA Plugin ### +| 2> ! cc-pVTZ MP2 Opt AnFreq NoFrozenCore cc-pVTZ/C +| 3> %mp2 +| 4> maxcore 3000 +| 5> end +| 6> +| 7> %pal +| 8> nproc 4 +| 9> end +| 10> +| 11> %scf +| 12> ConvForced true +| 13> convergence tight +| 14> end +| 15> +| 16> * xyzfile 0 1 aiida.coords.xyz +| 17> +| 18> ****END OF INPUT**** +================================================================================ + + ***************************** + * Geometry Optimization Run * + ***************************** + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... Z-matrix Internals +Initial Hessian InHess .... Almoef's Model + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in new redundant internal coordinates +Making redundant internal coordinates ... (new redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +The first mode is .... 6 +The number of degrees of freedom .... 15 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.4976 0.420839 + 2. B(O 2,C 1) 1.2265 1.020163 + 3. B(H 3,C 0) 1.0928 0.356446 + 4. B(H 4,C 0) 1.0924 0.356884 + 5. B(H 5,C 0) 1.0924 0.356884 + 6. B(H 6,C 1) 1.1031 0.343233 + 7. A(H 3,C 0,H 4) 109.4376 0.289966 + 8. A(C 1,C 0,H 4) 109.1030 0.330260 + 9. A(C 1,C 0,H 3) 110.0680 0.330193 + 10. A(C 1,C 0,H 5) 109.1030 0.330260 + 11. A(H 3,C 0,H 5) 109.4376 0.289966 + 12. A(H 4,C 0,H 5) 109.6779 0.290021 + 13. A(O 2,C 1,H 6) 120.9545 0.378802 + 14. A(C 0,C 1,H 6) 115.5975 0.328140 + 15. A(C 0,C 1,O 2) 123.4480 0.439896 + 16. D(O 2,C 1,C 0,H 4) -120.0967 0.013094 + 17. D(O 2,C 1,C 0,H 5) 120.0967 0.013094 + 18. D(H 6,C 1,C 0,H 3) -180.0000 0.013094 + 19. D(H 6,C 1,C 0,H 4) 59.9033 0.013094 + 20. D(H 6,C 1,C 0,H 5) -59.9033 0.013094 + 21. D(O 2,C 1,C 0,H 3) 0.0000 0.013094 + ----------------------------------------------------------------- + +Number of atoms .... 7 +Number of degrees of freedom .... 21 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 5.382813 6.091710 5.893111 + C 6.878532 6.017258 5.893111 + O 7.604617 7.005789 5.893111 + H 5.059336 7.135512 5.893111 + H 5.000000 5.592475 6.786222 + H 5.000000 5.592474 5.000000 + H 7.305059 5.000000 5.893111 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 10.172042 11.511664 11.136366 + 1 C 6.0000 0 12.011 12.998541 11.370969 11.136366 + 2 O 8.0000 0 15.999 14.370644 13.239022 11.136366 + 3 H 1.0000 0 1.008 9.560759 13.484163 11.136365 + 4 H 1.0000 0 1.008 9.448631 10.568245 12.824101 + 5 H 1.0000 0 1.008 9.448631 10.568245 9.448631 + 6 H 1.0000 0 1.008 13.804561 9.448631 11.136366 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.497570912021 0.00000000 0.00000000 + O 2 1 0 1.226537296155 123.44798987 0.00000000 + H 1 2 3 1.092776268224 110.06800522 0.00000000 + H 1 2 3 1.092441785262 109.10295613 239.90330103 + H 1 2 3 1.092441792773 109.10295742 120.09672874 + H 2 1 3 1.103058825768 115.59751910 179.99999628 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.829998889847 0.00000000 0.00000000 + O 2 1 0 2.317819582774 123.44798987 0.00000000 + H 1 2 3 2.065047872592 110.06800522 0.00000000 + H 1 2 3 2.064415791397 109.10295613 239.90330103 + H 1 2 3 2.064415805592 109.10295742 120.09672874 + H 2 1 3 2.084479090305 115.59751910 179.99999628 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type C : 18s5p2d1f contracted to 4s3p2d1f pattern {8811/311/11/1} + Group 2 Type O : 18s5p2d1f contracted to 4s3p2d1f pattern {8811/311/11/1} + Group 3 Type H : 5s2p1d contracted to 3s2p1d pattern {311/11/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2O basis set group => 2 +Atom 3H basis set group => 3 +Atom 4H basis set group => 3 +Atom 5H basis set group => 3 +Atom 6H basis set group => 3 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type C : 8s6p5d3f1g contracted to 8s6p5d3f1g pattern {11111111/111111/11111/111/1} + Group 2 Type O : 8s6p5d3f1g contracted to 8s6p5d3f1g pattern {11111111/111111/11111/111/1} + Group 3 Type H : 4s3p2d1f contracted to 4s3p2d1f pattern {1111/111/11/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2O basis set group => 2 +Atom 3H basis set group => 3 +Atom 4H basis set group => 3 +Atom 5H basis set group => 3 +Atom 6H basis set group => 3 + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file aiida.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 164 +Number of shells ... 72 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 363 + # of shells in Aux-C ... 109 + Maximum angular momentum in Aux-C ... 4 +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 72 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 2628 +Shell pairs after pre-screening ... 2425 +Total number of primitive shell pairs ... 3762 +Primitive shell pairs kept ... 3247 + la=0 lb=0: 747 shell pairs + la=1 lb=0: 688 shell pairs + la=1 lb=1: 153 shell pairs + la=2 lb=0: 400 shell pairs + la=2 lb=1: 170 shell pairs + la=2 lb=2: 55 shell pairs + la=3 lb=0: 125 shell pairs + la=3 lb=1: 51 shell pairs + la=3 lb=2: 30 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 69.474369960715 Eh + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 19.1 MB + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... aiida + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 24 + Basis Dimension Dim .... 146 + Nuclear Repulsion ENuc .... 69.4743699607 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 20 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 16 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold I (grad. norm) .... 1.000e-05 + Converg. threshold II (energy diff.) .... 1.000e-08 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 0.010 + NR start threshold (gradient norm) .... 0.001 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Orbital update algorithm .... Taylor + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Quad. conv. algorithm .... NR + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 1 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.020e-03 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.007 sec + +Time for model grid setup = 0.025 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -152.8072114218 0.000000000000 0.03467103 0.00099895 0.3233833 0.7000 + 1 -152.8661110208 -0.058899599044 0.03032729 0.00078069 0.1977303 0.7000 + ***Turning on DIIS*** + 2 -152.9005714486 -0.034460427784 0.01568768 0.00047317 0.1139639 0.7000 + 3 -153.2390163861 -0.338444937492 0.03764453 0.00084526 0.0827330 0.0000 + 4 -152.9529540825 0.286062303554 0.01437050 0.00025455 0.0081194 0.0000 + 5 -152.9767724125 -0.023818330009 0.00777428 0.00015168 0.0040715 0.0000 + 6 -152.9723584791 0.004413933452 0.00365855 0.00007500 0.0035244 0.0000 + *** Initiating the SOSCF procedure *** + *** Shutting down DIIS *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 7 -152.97137763 0.0009808498 0.001044 0.001044 0.002076 0.000043 + *** Restarting incremental Fock matrix formation *** + 8 -152.97214361 -0.0007659790 0.000463 0.000728 0.000904 0.000020 + 9 -152.97214519 -0.0000015771 0.000219 0.000812 0.000939 0.000021 + 10 -152.97214589 -0.0000007090 0.000052 0.000077 0.000121 0.000003 + 11 -152.97214591 -0.0000000183 0.000038 0.000044 0.000031 0.000001 + 12 -152.97214592 -0.0000000091 0.000005 0.000009 0.000012 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -152.97214592 Eh -4162.58371 eV + +Components: +Nuclear Repulsion : 69.47436996 Eh 1890.49372 eV +Electronic Energy : -222.44651588 Eh -6053.07743 eV +One Electron Energy: -345.44587722 Eh -9400.06021 eV +Two Electron Energy: 122.99936134 Eh 3346.98278 eV + +Virial components: +Potential Energy : -305.66005058 Eh -8317.43283 eV +Kinetic Energy : 152.68790465 Eh 4154.84911 eV +Virial Ratio : 2.00186158 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -2.5426e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.3536e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.8595e-08 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 1.6675e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.7166e-06 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (aiida.gbw) **** + **** DENSITY aiida.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (aiida.en.tmp) **** + **** THE GBW FILE WAS UPDATED (aiida.gbw) **** + **** DENSITY aiida.scfp WAS UPDATED **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.556735 -559.3772 + 1 2.0000 -11.336791 -308.4898 + 2 2.0000 -11.242391 -305.9210 + 3 2.0000 -1.380682 -37.5703 + 4 2.0000 -1.023152 -27.8414 + 5 2.0000 -0.803525 -21.8650 + 6 2.0000 -0.670469 -18.2444 + 7 2.0000 -0.618937 -16.8421 + 8 2.0000 -0.608482 -16.5576 + 9 2.0000 -0.556872 -15.1532 + 10 2.0000 -0.497899 -13.5485 + 11 2.0000 -0.427632 -11.6365 + 12 0.0000 0.137664 3.7460 + 13 0.0000 0.138588 3.7712 + 14 0.0000 0.173419 4.7190 + 15 0.0000 0.198745 5.4081 + 16 0.0000 0.217107 5.9078 + 17 0.0000 0.289823 7.8865 + 18 0.0000 0.320446 8.7198 + 19 0.0000 0.383422 10.4334 + 20 0.0000 0.403029 10.9670 + 21 0.0000 0.469373 12.7723 + 22 0.0000 0.479888 13.0584 + 23 0.0000 0.509152 13.8547 + 24 0.0000 0.576905 15.6984 + 25 0.0000 0.615323 16.7438 + 26 0.0000 0.618743 16.8369 + 27 0.0000 0.624701 16.9990 + 28 0.0000 0.646213 17.5843 + 29 0.0000 0.711278 19.3549 + 30 0.0000 0.728908 19.8346 + 31 0.0000 0.745495 20.2859 + 32 0.0000 0.822839 22.3906 + 33 0.0000 0.848323 23.0840 + 34 0.0000 0.906643 24.6710 + 35 0.0000 0.923369 25.1261 + 36 0.0000 0.949681 25.8421 + 37 0.0000 1.044900 28.4332 + 38 0.0000 1.134085 30.8600 + 39 0.0000 1.136335 30.9212 + 40 0.0000 1.159453 31.5503 + 41 0.0000 1.162195 31.6249 + 42 0.0000 1.193578 32.4789 + 43 0.0000 1.256943 34.2032 + 44 0.0000 1.262930 34.3661 + 45 0.0000 1.314914 35.7806 + 46 0.0000 1.360785 37.0289 + 47 0.0000 1.396830 38.0097 + 48 0.0000 1.413210 38.4554 + 49 0.0000 1.454612 39.5820 + 50 0.0000 1.506966 41.0066 + 51 0.0000 1.510335 41.0983 + 52 0.0000 1.586073 43.1592 + 53 0.0000 1.641835 44.6766 + 54 0.0000 1.660440 45.1829 + 55 0.0000 1.776362 48.3373 + 56 0.0000 1.900550 51.7166 + 57 0.0000 1.989040 54.1245 + 58 0.0000 2.072046 56.3832 + 59 0.0000 2.169865 59.0450 + 60 0.0000 2.343722 63.7759 + 61 0.0000 2.422241 65.9125 + 62 0.0000 2.439237 66.3750 + 63 0.0000 2.454988 66.8036 + 64 0.0000 2.531488 68.8853 + 65 0.0000 2.534248 68.9604 + 66 0.0000 2.637218 71.7623 + 67 0.0000 2.801002 76.2191 + 68 0.0000 2.832288 77.0705 + 69 0.0000 2.845827 77.4389 + 70 0.0000 2.946444 80.1768 + 71 0.0000 2.988854 81.3308 + 72 0.0000 3.037263 82.6481 + 73 0.0000 3.072824 83.6158 + 74 0.0000 3.089215 84.0618 + 75 0.0000 3.126332 85.0718 + 76 0.0000 3.175082 86.3984 + 77 0.0000 3.214509 87.4712 + 78 0.0000 3.247306 88.3637 + 79 0.0000 3.281649 89.2982 + 80 0.0000 3.282230 89.3140 + 81 0.0000 3.380938 92.0000 + 82 0.0000 3.401963 92.5721 + 83 0.0000 3.424493 93.1852 + 84 0.0000 3.446504 93.7841 + 85 0.0000 3.537564 96.2620 + 86 0.0000 3.568451 97.1025 + 87 0.0000 3.582484 97.4843 + 88 0.0000 3.620590 98.5213 + 89 0.0000 3.691648 100.4549 + 90 0.0000 3.724245 101.3418 + 91 0.0000 3.747377 101.9713 + 92 0.0000 3.778315 102.8132 + 93 0.0000 3.784826 102.9903 + 94 0.0000 3.818537 103.9077 + 95 0.0000 3.980374 108.3115 + 96 0.0000 4.021832 109.4396 + 97 0.0000 4.072380 110.8151 + 98 0.0000 4.083696 111.1230 + 99 0.0000 4.130764 112.4038 + 100 0.0000 4.138608 112.6172 + 101 0.0000 4.199572 114.2762 + 102 0.0000 4.214057 114.6703 + 103 0.0000 4.292393 116.8020 + 104 0.0000 4.313313 117.3712 + 105 0.0000 4.351384 118.4072 + 106 0.0000 4.445044 120.9558 + 107 0.0000 4.463826 121.4669 + 108 0.0000 4.507364 122.6516 + 109 0.0000 4.517456 122.9262 + 110 0.0000 4.593611 124.9985 + 111 0.0000 4.661304 126.8405 + 112 0.0000 4.683030 127.4317 + 113 0.0000 4.761929 129.5787 + 114 0.0000 4.884787 132.9218 + 115 0.0000 4.991535 135.8266 + 116 0.0000 5.111476 139.0903 + 117 0.0000 5.134874 139.7270 + 118 0.0000 5.151702 140.1849 + 119 0.0000 5.242197 142.6474 + 120 0.0000 5.353639 145.6799 + 121 0.0000 5.421979 147.5395 + 122 0.0000 5.487650 149.3265 + 123 0.0000 5.507970 149.8795 + 124 0.0000 5.584643 151.9659 + 125 0.0000 5.596956 152.3009 + 126 0.0000 5.608303 152.6097 + 127 0.0000 5.641439 153.5113 + 128 0.0000 5.685188 154.7018 + 129 0.0000 5.745424 156.3409 + 130 0.0000 5.901606 160.5909 + 131 0.0000 6.053127 164.7140 + 132 0.0000 6.204749 168.8398 + 133 0.0000 6.207293 168.9090 + 134 0.0000 6.222548 169.3241 + 135 0.0000 6.645880 180.8436 + 136 0.0000 6.653253 181.0442 + 137 0.0000 6.883202 187.3014 + 138 0.0000 6.918990 188.2753 + 139 0.0000 7.227286 196.6644 + 140 0.0000 7.333358 199.5508 + 141 0.0000 7.496499 203.9901 + 142 0.0000 7.534299 205.0187 + 143 0.0000 10.508189 285.9424 + 144 0.0000 13.244345 360.3969 + 145 0.0000 13.976956 380.3323 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.249600 + 1 C : 0.211413 + 2 O : -0.356714 + 3 H : 0.118463 + 4 H : 0.096539 + 5 H : 0.096539 + 6 H : 0.083360 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.238383 s : 3.238383 + pz : 0.987083 p : 2.946298 + px : 0.908896 + py : 1.050319 + dz2 : 0.012876 d : 0.060575 + dxz : 0.007092 + dyz : 0.010894 + dx2y2 : 0.019546 + dxy : 0.010168 + f0 : 0.000103 f : 0.004344 + f+1 : 0.000810 + f-1 : 0.001196 + f+2 : 0.000189 + f-2 : -0.000025 + f+3 : 0.001449 + f-3 : 0.000623 + 1 C s : 3.232014 s : 3.232014 + pz : 0.631934 p : 2.357185 + px : 0.875403 + py : 0.849848 + dz2 : 0.010462 d : 0.183273 + dxz : 0.029001 + dyz : 0.027899 + dx2y2 : 0.073425 + dxy : 0.042485 + f0 : 0.001865 f : 0.016116 + f+1 : 0.000815 + f-1 : 0.000586 + f+2 : 0.000754 + f-2 : 0.002337 + f+3 : 0.004150 + f-3 : 0.005608 + 2 O s : 3.765889 s : 3.765889 + pz : 1.323847 p : 4.553254 + px : 1.692218 + py : 1.537189 + dz2 : 0.003259 d : 0.035269 + dxz : 0.004703 + dyz : 0.008658 + dx2y2 : 0.006902 + dxy : 0.011748 + f0 : 0.000167 f : 0.002302 + f+1 : 0.000120 + f-1 : 0.000195 + f+2 : 0.000049 + f-2 : 0.000483 + f+3 : 0.000752 + f-3 : 0.000536 + 3 H s : 0.852974 s : 0.852974 + pz : 0.008024 p : 0.026292 + px : 0.006811 + py : 0.011458 + dz2 : 0.000200 d : 0.002271 + dxz : 0.000039 + dyz : 0.000615 + dx2y2 : 0.000651 + dxy : 0.000767 + 4 H s : 0.870843 s : 0.870843 + pz : 0.009593 p : 0.030280 + px : 0.011651 + py : 0.009036 + dz2 : 0.000619 d : 0.002338 + dxz : 0.000636 + dyz : 0.000531 + dx2y2 : 0.000330 + dxy : 0.000221 + 5 H s : 0.870843 s : 0.870843 + pz : 0.009593 p : 0.030280 + px : 0.011651 + py : 0.009036 + dz2 : 0.000619 d : 0.002338 + dxz : 0.000636 + dyz : 0.000531 + dx2y2 : 0.000330 + dxy : 0.000221 + 6 H s : 0.894651 s : 0.894651 + pz : 0.003949 p : 0.019750 + px : 0.009087 + py : 0.006714 + dz2 : 0.000181 d : 0.002239 + dxz : 0.000041 + dyz : 0.000300 + dx2y2 : 0.000705 + dxy : 0.001013 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.103661 + 1 C : -0.129176 + 2 O : 0.122882 + 3 H : -0.014332 + 4 H : -0.018094 + 5 H : -0.018094 + 6 H : -0.046848 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.669039 s : 2.669039 + pz : 0.978599 p : 2.917819 + px : 0.949317 + py : 0.989903 + dz2 : 0.054547 d : 0.280992 + dxz : 0.045159 + dyz : 0.043250 + dx2y2 : 0.080531 + dxy : 0.057504 + f0 : 0.001277 f : 0.028489 + f+1 : 0.005089 + f-1 : 0.005047 + f+2 : 0.001968 + f-2 : 0.003295 + f+3 : 0.006381 + f-3 : 0.005432 + 1 C s : 2.772115 s : 2.772115 + pz : 0.611397 p : 2.578435 + px : 0.985534 + py : 0.981503 + dz2 : 0.041488 d : 0.679801 + dxz : 0.089997 + dyz : 0.062006 + dx2y2 : 0.284101 + dxy : 0.202209 + f0 : 0.006091 f : 0.098826 + f+1 : 0.005343 + f-1 : 0.007007 + f+2 : 0.005341 + f-2 : 0.013039 + f+3 : 0.019825 + f-3 : 0.042180 + 2 O s : 3.394748 s : 3.394748 + pz : 1.240299 p : 4.411214 + px : 1.617448 + py : 1.553468 + dz2 : 0.007311 d : 0.066273 + dxz : 0.004200 + dyz : 0.007706 + dx2y2 : 0.022069 + dxy : 0.024986 + f0 : 0.000243 f : 0.004882 + f+1 : 0.000326 + f-1 : 0.000460 + f+2 : 0.000046 + f-2 : 0.000495 + f+3 : 0.001454 + f-3 : 0.001858 + 3 H s : 0.837858 s : 0.837858 + pz : 0.037673 p : 0.148486 + px : 0.038542 + py : 0.072271 + dz2 : 0.002332 d : 0.027988 + dxz : 0.000517 + dyz : 0.008636 + dx2y2 : 0.007699 + dxy : 0.008804 + 4 H s : 0.835728 s : 0.835728 + pz : 0.061661 p : 0.154254 + px : 0.045210 + py : 0.047383 + dz2 : 0.008823 d : 0.028112 + dxz : 0.006418 + dyz : 0.006601 + dx2y2 : 0.003695 + dxy : 0.002575 + 5 H s : 0.835728 s : 0.835728 + pz : 0.061661 p : 0.154254 + px : 0.045210 + py : 0.047383 + dz2 : 0.008823 d : 0.028112 + dxz : 0.006418 + dyz : 0.006601 + dx2y2 : 0.003695 + dxy : 0.002575 + 6 H s : 0.885720 s : 0.885720 + pz : 0.020925 p : 0.137166 + px : 0.038933 + py : 0.077308 + dz2 : 0.002559 d : 0.023962 + dxz : 0.000445 + dyz : 0.004359 + dx2y2 : 0.008199 + dxy : 0.008400 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.2496 6.0000 -0.2496 3.7777 3.7777 0.0000 + 1 C 5.7886 6.0000 0.2114 3.9784 3.9784 0.0000 + 2 O 8.3567 8.0000 -0.3567 2.1017 2.1017 0.0000 + 3 H 0.8815 1.0000 0.1185 0.9932 0.9932 0.0000 + 4 H 0.9035 1.0000 0.0965 0.9857 0.9857 0.0000 + 5 H 0.9035 1.0000 0.0965 0.9857 0.9857 -0.0000 + 6 H 0.9166 1.0000 0.0834 0.9636 0.9636 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 0.9326 B( 0-C , 3-H ) : 0.9694 B( 0-C , 4-H ) : 0.9637 +B( 0-C , 5-H ) : 0.9637 B( 1-C , 2-O ) : 2.0747 B( 1-C , 6-H ) : 0.9571 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 12 sec + +Total time .... 12.108 sec +Sum of individual times .... 11.909 sec ( 98.4%) + +Fock matrix formation .... 11.706 sec ( 96.7%) +Diagonalization .... 0.054 sec ( 0.4%) +Density matrix formation .... 0.005 sec ( 0.0%) +Population analysis .... 0.006 sec ( 0.1%) +Initial guess .... 0.039 sec ( 0.3%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.037 sec ( 0.3%) +SOSCF solution .... 0.037 sec ( 0.3%) + +Maximum memory used throughout the entire SCF-calculation: 229.4 MB + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA MP2 +------------------------------------------------------------------------------ + +MP2 will be done in the AO integral direct mode +The Q1-step will be done using symmetric double matrices +Dimension of the basis ... 146 +Memory devoted for MP2 ... 3000 MB +Memory needed for all in one shot ... 37 MB +Number of MOs that can be treated together... 249 +MP2 density construction ... relaxed +The MP2 gradient is requested => amplitudes will be stored on disk +Total number of MOs ... 12 +Number of MOs treated per batch ... 3 +Number of batches necessary ... 1 +OPERATORS 0/ 0 PASS 0 +----------------------------------------------- + MP2 CORRELATION ENERGY : -0.613376415 Eh +----------------------------------------------- + + +--------------------- +MP2 DENSITY FORMATION +--------------------- + +Completing the external part of the density ... done +Storing the unrelaxed density ... done + +Calculating G(D) ... done +Completing the Lagrangian ... done +Solving the Z-vector equations ... + +------------------------------------------------------------------------------ + ORCA CP-SCF CALCULATION +------------------------------------------------------------------------------ + +Input orbitals are from ... aiida.gbw +Input Perturbation ... aiida.pin.tmp +Wavefunction output ... aiida.pout.tmp +Perturbation mode ... Real perturbation (singlet) +Solver ... POPLE +Max. number of iterations ... 128 +Convergence tolerance ... 1.000e-04 +Integral handling ... Direct +Number of perturbations ... 1 +Number of operators ... 1 +Orbital ranges used for CP-SCF: + Operator 0: Orbitals 0... 11 to 12...145 +Variables per perturbation ... 1608 +Memory available ... 1015.4 MB +Memory needed per perturbation ... 1.3 MB +Perturbations treated per batch... 1 +Number of batches ... 1 + CP-SCF ITERATION 0: 6.3839e-02 ( 1.3 sec) + CP-SCF ITERATION 1: 1.8914e-02 ( 1.4 sec) + CP-SCF ITERATION 2: 7.7078e-03 ( 1.4 sec) + CP-SCF ITERATION 3: 2.2679e-03 ( 1.4 sec) + CP-SCF ITERATION 4: 7.6046e-04 ( 1.4 sec) + CP-SCF ITERATION 5: 2.3101e-04 ( 1.4 sec) + CP-SCF ITERATION 6: 5.6142e-05 ( 1.4 sec) + *** THE CP-SCF HAS CONVERGED *** + ... done +Finalizing the relaxed density ... done +Transforming P to the AO basis ... done +Storing the relaxed density ... done + +------------------------------------ +ENERGY WEIGHTED DENSITY FINALIZATION +------------------------------------ + +Gathering the parts of the W-matrix ... done +Forming the Z-density ... done +Transforming Z to the AO basis ... done +Calculating G(Z) ... done +Finalizing the W-matrix ... done +Transforming W to the AO basis and storing ... done + + ********************************************* + * UNRELAXED MP2 DENSITY POPULATION ANALYSIS * + ********************************************* + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... aiida.pmp2ur +BaseName (.gbw .S,...) ... aiida + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.252706 + 1 C : 0.187718 + 2 O : -0.332700 + 3 H : 0.119069 + 4 H : 0.097832 + 5 H : 0.097832 + 6 H : 0.082956 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.232850 s : 3.232850 + pz : 0.981141 p : 2.927932 + px : 0.903071 + py : 1.043720 + dz2 : 0.017256 d : 0.083895 + dxz : 0.012665 + dyz : 0.015523 + dx2y2 : 0.023078 + dxy : 0.015371 + f0 : 0.000664 f : 0.008030 + f+1 : 0.001317 + f-1 : 0.001643 + f+2 : 0.000787 + f-2 : 0.000484 + f+3 : 0.001933 + f-3 : 0.001203 + 1 C s : 3.228154 s : 3.228154 + pz : 0.644701 p : 2.366498 + px : 0.873030 + py : 0.848767 + dz2 : 0.013715 d : 0.198297 + dxz : 0.032170 + dyz : 0.030359 + dx2y2 : 0.076807 + dxy : 0.045245 + f0 : 0.002085 f : 0.019333 + f+1 : 0.001159 + f-1 : 0.000900 + f+2 : 0.001342 + f-2 : 0.002652 + f+3 : 0.004857 + f-3 : 0.006338 + 2 O s : 3.759308 s : 3.759308 + pz : 1.307216 p : 4.507506 + px : 1.676754 + py : 1.523536 + dz2 : 0.008224 d : 0.060953 + dxz : 0.009873 + dyz : 0.013534 + dx2y2 : 0.012431 + dxy : 0.016891 + f0 : 0.000514 f : 0.004933 + f+1 : 0.000467 + f-1 : 0.000554 + f+2 : 0.000427 + f-2 : 0.000847 + f+3 : 0.001165 + f-3 : 0.000959 + 3 H s : 0.848826 s : 0.848826 + pz : 0.009477 p : 0.029277 + px : 0.008330 + py : 0.011471 + dz2 : 0.000294 d : 0.002828 + dxz : 0.000129 + dyz : 0.000741 + dx2y2 : 0.000773 + dxy : 0.000891 + 4 H s : 0.865995 s : 0.865995 + pz : 0.010002 p : 0.033266 + px : 0.013061 + py : 0.010204 + dz2 : 0.000746 d : 0.002906 + dxz : 0.000759 + dyz : 0.000652 + dx2y2 : 0.000423 + dxy : 0.000326 + 5 H s : 0.865995 s : 0.865995 + pz : 0.010002 p : 0.033266 + px : 0.013061 + py : 0.010204 + dz2 : 0.000746 d : 0.002906 + dxz : 0.000759 + dyz : 0.000652 + dx2y2 : 0.000423 + dxy : 0.000326 + 6 H s : 0.890699 s : 0.890699 + pz : 0.005827 p : 0.023484 + px : 0.010336 + py : 0.007321 + dz2 : 0.000272 d : 0.002861 + dxz : 0.000138 + dyz : 0.000471 + dx2y2 : 0.000845 + dxy : 0.001135 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.102357 + 1 C : -0.140588 + 2 O : 0.139649 + 3 H : -0.014877 + 4 H : -0.018569 + 5 H : -0.018569 + 6 H : -0.049404 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.666191 s : 2.666191 + pz : 0.970225 p : 2.893273 + px : 0.941216 + py : 0.981832 + dz2 : 0.059083 d : 0.304627 + dxz : 0.050994 + dyz : 0.047699 + dx2y2 : 0.084921 + dxy : 0.061929 + f0 : 0.001964 f : 0.033552 + f+1 : 0.005842 + f-1 : 0.005758 + f+2 : 0.002723 + f-2 : 0.003892 + f+3 : 0.007193 + f-3 : 0.006181 + 1 C s : 2.769218 s : 2.769218 + pz : 0.620462 p : 2.576078 + px : 0.979283 + py : 0.976333 + dz2 : 0.046037 d : 0.691152 + dxz : 0.091776 + dyz : 0.063544 + dx2y2 : 0.285088 + dxy : 0.204708 + f0 : 0.006705 f : 0.104139 + f+1 : 0.006064 + f-1 : 0.007707 + f+2 : 0.006052 + f-2 : 0.013427 + f+3 : 0.021600 + f-3 : 0.042583 + 2 O s : 3.389375 s : 3.389375 + pz : 1.225218 p : 4.367780 + px : 1.603024 + py : 1.539539 + dz2 : 0.012686 d : 0.095145 + dxz : 0.009823 + dyz : 0.013454 + dx2y2 : 0.027760 + dxy : 0.031422 + f0 : 0.000664 f : 0.008051 + f+1 : 0.000711 + f-1 : 0.000885 + f+2 : 0.000439 + f-2 : 0.000968 + f+3 : 0.002018 + f-3 : 0.002367 + 3 H s : 0.830661 s : 0.830661 + pz : 0.039141 p : 0.154739 + px : 0.040318 + py : 0.075280 + dz2 : 0.002624 d : 0.029477 + dxz : 0.000661 + dyz : 0.008834 + dx2y2 : 0.008176 + dxy : 0.009181 + 4 H s : 0.828380 s : 0.828380 + pz : 0.064299 p : 0.160601 + px : 0.047058 + py : 0.049245 + dz2 : 0.009158 d : 0.029587 + dxz : 0.006774 + dyz : 0.007022 + dx2y2 : 0.003842 + dxy : 0.002792 + 5 H s : 0.828380 s : 0.828380 + pz : 0.064299 p : 0.160601 + px : 0.047058 + py : 0.049245 + dz2 : 0.009158 d : 0.029587 + dxz : 0.006774 + dyz : 0.007022 + dx2y2 : 0.003842 + dxy : 0.002792 + 6 H s : 0.878630 s : 0.878630 + pz : 0.023354 p : 0.145021 + px : 0.040791 + py : 0.080876 + dz2 : 0.002841 d : 0.025753 + dxz : 0.000622 + dyz : 0.004791 + dx2y2 : 0.008663 + dxy : 0.008836 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.2527 6.0000 -0.2527 3.8838 3.5985 0.2852 + 1 C 5.8123 6.0000 0.1877 4.0651 3.7265 0.3386 + 2 O 8.3327 8.0000 -0.3327 2.3949 1.9375 0.4574 + 3 H 0.8809 1.0000 0.1191 1.0042 0.9494 0.0548 + 4 H 0.9022 1.0000 0.0978 0.9967 0.9403 0.0564 + 5 H 0.9022 1.0000 0.0978 0.9967 0.9403 0.0564 + 6 H 0.9170 1.0000 0.0830 0.9768 0.9194 0.0574 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 0.8801 B( 0-C , 3-H ) : 0.9282 B( 0-C , 4-H ) : 0.9223 +B( 0-C , 5-H ) : 0.9223 B( 1-C , 2-O ) : 1.9188 B( 1-C , 6-H ) : 0.9174 + + + + ******************************************* + * RELAXED MP2 DENSITY POPULATION ANALYSIS * + ******************************************* + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... aiida.pmp2re +BaseName (.gbw .S,...) ... aiida + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.334337 + 1 C : 0.105741 + 2 O : -0.236253 + 3 H : 0.134251 + 4 H : 0.124452 + 5 H : 0.124452 + 6 H : 0.081693 +Sum of atomic charges: 0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.249935 s : 3.249935 + pz : 1.007902 p : 3.001102 + px : 0.927996 + py : 1.065204 + dz2 : 0.015188 d : 0.075468 + dxz : 0.013045 + dyz : 0.014121 + dx2y2 : 0.018098 + dxy : 0.015016 + f0 : 0.000694 f : 0.007832 + f+1 : 0.001244 + f-1 : 0.001545 + f+2 : 0.000838 + f-2 : 0.000508 + f+3 : 0.001774 + f-3 : 0.001229 + 1 C s : 3.247158 s : 3.247158 + pz : 0.720774 p : 2.453426 + px : 0.880464 + py : 0.852189 + dz2 : 0.014133 d : 0.176202 + dxz : 0.028288 + dyz : 0.023006 + dx2y2 : 0.068075 + dxy : 0.042700 + f0 : 0.001766 f : 0.017472 + f+1 : 0.001092 + f-1 : 0.000869 + f+2 : 0.001267 + f-2 : 0.002212 + f+3 : 0.004429 + f-3 : 0.005838 + 2 O s : 3.746479 s : 3.746479 + pz : 1.250211 p : 4.425904 + px : 1.655579 + py : 1.520114 + dz2 : 0.008227 d : 0.059000 + dxz : 0.009288 + dyz : 0.012438 + dx2y2 : 0.013149 + dxy : 0.015898 + f0 : 0.000483 f : 0.004870 + f+1 : 0.000458 + f-1 : 0.000537 + f+2 : 0.000427 + f-2 : 0.000846 + f+3 : 0.001130 + f-3 : 0.000989 + 3 H s : 0.834836 s : 0.834836 + pz : 0.010196 p : 0.028127 + px : 0.008691 + py : 0.009240 + dz2 : 0.000270 d : 0.002785 + dxz : 0.000135 + dyz : 0.000750 + dx2y2 : 0.000756 + dxy : 0.000874 + 4 H s : 0.840342 s : 0.840342 + pz : 0.008883 p : 0.032322 + px : 0.013043 + py : 0.010397 + dz2 : 0.000762 d : 0.002884 + dxz : 0.000735 + dyz : 0.000632 + dx2y2 : 0.000426 + dxy : 0.000328 + 5 H s : 0.840342 s : 0.840342 + pz : 0.008883 p : 0.032322 + px : 0.013043 + py : 0.010397 + dz2 : 0.000762 d : 0.002884 + dxz : 0.000735 + dyz : 0.000632 + dx2y2 : 0.000426 + dxy : 0.000328 + 6 H s : 0.894165 s : 0.894165 + pz : 0.006725 p : 0.021261 + px : 0.010219 + py : 0.004317 + dz2 : 0.000262 d : 0.002881 + dxz : 0.000147 + dyz : 0.000520 + dx2y2 : 0.000845 + dxy : 0.001106 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.080943 + 1 C : -0.178574 + 2 O : 0.199109 + 3 H : -0.014588 + 4 H : -0.014616 + 5 H : -0.014616 + 6 H : -0.057657 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.670977 s : 2.670977 + pz : 0.978515 p : 2.922676 + px : 0.953795 + py : 0.990366 + dz2 : 0.055068 d : 0.291845 + dxz : 0.053068 + dyz : 0.043762 + dx2y2 : 0.078790 + dxy : 0.061157 + f0 : 0.002158 f : 0.033560 + f+1 : 0.005736 + f-1 : 0.005643 + f+2 : 0.003059 + f-2 : 0.003854 + f+3 : 0.006891 + f-3 : 0.006218 + 1 C s : 2.773158 s : 2.773158 + pz : 0.676234 p : 2.625786 + px : 0.975402 + py : 0.974150 + dz2 : 0.045892 d : 0.679835 + dxz : 0.087187 + dyz : 0.052935 + dx2y2 : 0.288621 + dxy : 0.205199 + f0 : 0.005807 f : 0.099795 + f+1 : 0.006020 + f-1 : 0.007814 + f+2 : 0.006011 + f-2 : 0.012427 + f+3 : 0.021164 + f-3 : 0.040552 + 2 O s : 3.390953 s : 3.390953 + pz : 1.183604 p : 4.306596 + px : 1.588760 + py : 1.534232 + dz2 : 0.012723 d : 0.095175 + dxz : 0.009960 + dyz : 0.013670 + dx2y2 : 0.028320 + dxy : 0.030503 + f0 : 0.000702 f : 0.008166 + f+1 : 0.000710 + f-1 : 0.000878 + f+2 : 0.000447 + f-2 : 0.001058 + f+3 : 0.001997 + f-3 : 0.002374 + 3 H s : 0.826172 s : 0.826172 + pz : 0.040595 p : 0.158276 + px : 0.042574 + py : 0.075106 + dz2 : 0.002693 d : 0.030140 + dxz : 0.000702 + dyz : 0.008928 + dx2y2 : 0.008347 + dxy : 0.009469 + 4 H s : 0.819919 s : 0.819919 + pz : 0.064604 p : 0.164463 + px : 0.049443 + py : 0.050415 + dz2 : 0.009293 d : 0.030234 + dxz : 0.007011 + dyz : 0.007207 + dx2y2 : 0.003816 + dxy : 0.002907 + 5 H s : 0.819919 s : 0.819919 + pz : 0.064604 p : 0.164463 + px : 0.049443 + py : 0.050415 + dz2 : 0.009293 d : 0.030234 + dxz : 0.007011 + dyz : 0.007207 + dx2y2 : 0.003816 + dxy : 0.002907 + 6 H s : 0.879312 s : 0.879312 + pz : 0.026798 p : 0.151436 + px : 0.041394 + py : 0.083243 + dz2 : 0.002920 d : 0.026909 + dxz : 0.000765 + dyz : 0.005509 + dx2y2 : 0.008902 + dxy : 0.008812 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.3343 6.0000 -0.3343 3.8424 3.5581 0.2843 + 1 C 5.8943 6.0000 0.1057 4.1424 3.8155 0.3269 + 2 O 8.2363 8.0000 -0.2363 2.5156 2.0734 0.4421 + 3 H 0.8657 1.0000 0.1343 1.0062 0.9528 0.0535 + 4 H 0.8755 1.0000 0.1245 0.9930 0.9379 0.0551 + 5 H 0.8755 1.0000 0.1245 0.9930 0.9379 0.0551 + 6 H 0.9183 1.0000 0.0817 0.9684 0.9132 0.0552 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 0.8794 B( 0-C , 3-H ) : 0.9175 B( 0-C , 4-H ) : 0.9110 +B( 0-C , 5-H ) : 0.9110 B( 1-C , 2-O ) : 2.0286 B( 1-C , 6-H ) : 0.8907 + + + +---------------------------------- +MP2 DERIVATIVE INTEGRAL GENERATION +---------------------------------- + + +Input Wavefunction Amplitudes ... aiida.mp2tsaa.tmp +Input Correlated Electron Density ... aiida.pmp2re +Input Energy Weighted Density ... aiida.wmp2.tmp +Input SCF Electron Density ... aiida.scfp + +One-Electron Terms ... + ... One-Electron Terms done +Prescreening matrices ... done + +Batch handling in the gradient evaluation: +Memory available ... 3000.0 MB +Memory per occupied orbital in Q2 ... 2.0 MB +Memory per occupied orbital in Q3 ... 0.1 MB +Total memory requirement per |i> ... 2.0 MB +Max. Number of orbitals possible ... 1495 +Number of orbitals treated per batch ... 12 +Number of batches to be done ... 1 +Batch 0: i= 0 ... 11 + +--------------------------------------- +MP2 TOTAL ENERGY: -153.585522337 Eh +--------------------------------------- + +The final MP2 gradient + 0: -0.00052759 -0.00521906 0.00000001 + 1: -0.00917961 -0.02051428 -0.00000001 + 2: 0.01239550 0.02205840 0.00000000 + 3: -0.00285281 0.00628108 -0.00000000 + 4: 0.00013159 0.00049288 0.00539132 + 5: 0.00013159 0.00049287 -0.00539132 + 6: -0.00009868 -0.00359189 0.00000000 + +----------------------------------- +NORM OF THE MP2 GRADIENT: 0.035944 +----------------------------------- + +Maximum memory used throughout the entire MP2-calculation: 141.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -153.585522337267 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 21 +Current Energy .... -153.585522337 Eh +Current gradient norm .... 0.035944322 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.998842230 +Lowest eigenvalues of augmented Hessian: + -0.001099108 0.013094490 0.013094490 0.138388560 0.140211235 +Length of the computed step .... 0.048161879 +The final length of the internal step .... 0.048161879 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0105097836 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0099880906 RMS(Int)= 0.0105194658 + Iter 1: RMS(Cart)= 0.0000601582 RMS(Int)= 0.0000560710 + Iter 2: RMS(Cart)= 0.0000005989 RMS(Int)= 0.0000005348 + Iter 3: RMS(Cart)= 0.0000000045 RMS(Int)= 0.0000000051 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0061195795 0.0001000000 NO + MAX gradient 0.0251159276 0.0003000000 NO + RMS step 0.0105097836 0.0020000000 NO + MAX step 0.0245930160 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0130 Max(Angles) 1.08 + Max(Dihed) 0.52 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.4976 0.003215 -0.0040 1.4935 + 2. B(O 2,C 1) 1.2265 0.025116 -0.0130 1.2135 + 3. B(H 3,C 0) 1.0928 0.006844 -0.0101 1.0826 + 4. B(H 4,C 0) 1.0924 0.004136 -0.0061 1.0863 + 5. B(H 5,C 0) 1.0924 0.004136 -0.0061 1.0863 + 6. B(H 6,C 1) 1.1031 0.003274 -0.0050 1.0980 + 7. A(H 3,C 0,H 4) 109.44 -0.000692 0.32 109.76 + 8. A(C 1,C 0,H 4) 109.10 -0.001710 0.23 109.33 + 9. A(C 1,C 0,H 3) 110.07 0.001098 -0.03 110.04 + 10. A(C 1,C 0,H 5) 109.10 -0.001710 0.23 109.33 + 11. A(H 3,C 0,H 5) 109.44 -0.000692 0.32 109.76 + 12. A(H 4,C 0,H 5) 109.68 0.003727 -1.08 108.60 + 13. A(O 2,C 1,H 6) 120.95 0.003399 -0.48 120.47 + 14. A(C 0,C 1,H 6) 115.60 0.000314 -0.02 115.58 + 15. A(C 0,C 1,O 2) 123.45 -0.003712 0.51 123.95 + 16. D(O 2,C 1,C 0,H 4) -120.10 0.001243 -0.52 -120.62 + 17. D(O 2,C 1,C 0,H 5) 120.10 -0.001243 0.52 120.62 + 18. D(H 6,C 1,C 0,H 3) -180.00 -0.000000 0.00 -180.00 + 19. D(H 6,C 1,C 0,H 4) 59.90 0.001243 -0.52 59.38 + 20. D(H 6,C 1,C 0,H 5) -59.90 -0.001243 0.52 -59.38 + 21. D(O 2,C 1,C 0,H 3) 0.00 0.000000 -0.00 0.00 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 5.384865 6.095352 5.893111 + C 6.876629 6.022579 5.893111 + O 7.602666 6.994952 5.893111 + H 5.063858 7.129315 5.893111 + H 5.000258 5.591400 6.775277 + H 5.000258 5.591400 5.010945 + H 7.301823 5.010219 5.893111 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 10.175920 11.518546 11.136366 + 1 C 6.0000 0 12.011 12.994946 11.381026 11.136366 + 2 O 8.0000 0 15.999 14.366957 13.218544 11.136366 + 3 H 1.0000 0 1.008 9.569305 13.472453 11.136365 + 4 H 1.0000 0 1.008 9.449118 10.566215 12.803418 + 5 H 1.0000 0 1.008 9.449118 10.566214 9.469314 + 6 H 1.0000 0 1.008 13.798446 9.467942 11.136366 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.493538588384 0.00000000 0.00000000 + O 2 1 0 1.213523232584 123.95456379 0.00000000 + H 1 2 3 1.082646881822 110.04043959 0.00000000 + H 1 2 3 1.086327503039 109.33064088 239.38162289 + H 1 2 3 1.086327501926 109.33064255 120.61839527 + H 2 1 3 1.098026775123 115.57537286 180.00000622 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.822378902488 0.00000000 0.00000000 + O 2 1 0 2.293226566734 123.95456379 0.00000000 + H 1 2 3 2.045906106388 110.04043959 0.00000000 + H 1 2 3 2.052861472489 109.33064088 239.38162289 + H 1 2 3 2.052861470387 109.33064255 120.61839527 + H 2 1 3 2.074969892696 115.57537286 180.00000622 + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file aiida.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 164 +Number of shells ... 72 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 363 + # of shells in Aux-C ... 109 + Maximum angular momentum in Aux-C ... 4 +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 72 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 2628 +Shell pairs after pre-screening ... 2425 +Total number of primitive shell pairs ... 3762 +Primitive shell pairs kept ... 3247 + la=0 lb=0: 747 shell pairs + la=1 lb=0: 688 shell pairs + la=1 lb=1: 153 shell pairs + la=2 lb=0: 400 shell pairs + la=2 lb=1: 170 shell pairs + la=2 lb=2: 55 shell pairs + la=3 lb=0: 125 shell pairs + la=3 lb=1: 51 shell pairs + la=3 lb=2: 30 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 69.908321768357 Eh + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 19.1 MB + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.000e-03 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.006 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -152.97398180 -152.9739818028 0.002220 0.002220 0.002845 0.000096 + *** Restarting incremental Fock matrix formation *** + 1 -152.97414894 -0.0001671373 0.000743 0.000592 0.001765 0.000048 + 2 -152.97416829 -0.0000193543 0.000300 0.000404 0.000537 0.000021 + 3 -152.97417080 -0.0000025062 0.000218 0.000215 0.000171 0.000005 + 4 -152.97417124 -0.0000004367 0.000037 0.000028 0.000033 0.000001 + 5 -152.97417127 -0.0000000281 0.000011 0.000018 0.000014 0.000000 + 6 -152.97417127 -0.0000000043 0.000007 0.000017 0.000009 0.000000 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 7 CYCLES * + ***************************************************** + +Total Energy : -152.97417127 Eh -4162.63882 eV + Last Energy change ... -6.0163e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.2850e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (aiida.gbw) **** + **** DENSITY aiida.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (aiida.en.tmp) **** + **** THE GBW FILE WAS UPDATED (aiida.gbw) **** + **** DENSITY aiida.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 6 sec + +Maximum memory used throughout the entire SCF-calculation: 229.3 MB + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA MP2 +------------------------------------------------------------------------------ + +MP2 will be done in the AO integral direct mode +The Q1-step will be done using symmetric double matrices +Dimension of the basis ... 146 +Memory devoted for MP2 ... 3000 MB +Memory needed for all in one shot ... 37 MB +Number of MOs that can be treated together... 249 +MP2 density construction ... relaxed +The MP2 gradient is requested => amplitudes will be stored on disk +Total number of MOs ... 12 +Number of MOs treated per batch ... 3 +Number of batches necessary ... 1 +OPERATORS 0/ 0 PASS 0 +----------------------------------------------- + MP2 CORRELATION ENERGY : -0.612027107 Eh +----------------------------------------------- + + +--------------------- +MP2 DENSITY FORMATION +--------------------- + +Completing the external part of the density ... done +Storing the unrelaxed density ... done + +Calculating G(D) ... done +Completing the Lagrangian ... done +Solving the Z-vector equations ... + +------------------------------------------------------------------------------ + ORCA CP-SCF CALCULATION +------------------------------------------------------------------------------ + +Input orbitals are from ... aiida.gbw +Input Perturbation ... aiida.pin.tmp +Wavefunction output ... aiida.pout.tmp +Perturbation mode ... Real perturbation (singlet) +Solver ... POPLE +Max. number of iterations ... 128 +Convergence tolerance ... 1.000e-04 +Integral handling ... Direct +Number of perturbations ... 1 +Number of operators ... 1 +Orbital ranges used for CP-SCF: + Operator 0: Orbitals 0... 11 to 12...145 +Variables per perturbation ... 1608 +Memory available ... 1015.4 MB +Memory needed per perturbation ... 1.3 MB +Perturbations treated per batch... 1 +Number of batches ... 1 + CP-SCF ITERATION 0: 6.1948e-02 ( 1.3 sec) + CP-SCF ITERATION 1: 1.7767e-02 ( 1.4 sec) + CP-SCF ITERATION 2: 7.1626e-03 ( 1.4 sec) + CP-SCF ITERATION 3: 1.9347e-03 ( 1.4 sec) + CP-SCF ITERATION 4: 6.5374e-04 ( 1.4 sec) + CP-SCF ITERATION 5: 2.0616e-04 ( 1.4 sec) + CP-SCF ITERATION 6: 4.9418e-05 ( 1.4 sec) + *** THE CP-SCF HAS CONVERGED *** + ... done +Finalizing the relaxed density ... done +Transforming P to the AO basis ... done +Storing the relaxed density ... done + +------------------------------------ +ENERGY WEIGHTED DENSITY FINALIZATION +------------------------------------ + +Gathering the parts of the W-matrix ... done +Forming the Z-density ... done +Transforming Z to the AO basis ... done +Calculating G(Z) ... done +Finalizing the W-matrix ... done +Transforming W to the AO basis and storing ... done + +---------------------------------- +MP2 DERIVATIVE INTEGRAL GENERATION +---------------------------------- + + +Input Wavefunction Amplitudes ... aiida.mp2tsaa.tmp +Input Correlated Electron Density ... aiida.pmp2re +Input Energy Weighted Density ... aiida.wmp2.tmp +Input SCF Electron Density ... aiida.scfp + +One-Electron Terms ... + ... One-Electron Terms done +Prescreening matrices ... done + +Batch handling in the gradient evaluation: +Memory available ... 3000.0 MB +Memory per occupied orbital in Q2 ... 2.0 MB +Memory per occupied orbital in Q3 ... 0.1 MB +Total memory requirement per |i> ... 2.0 MB +Max. Number of orbitals possible ... 1495 +Number of orbitals treated per batch ... 12 +Number of batches to be done ... 1 +Batch 0: i= 0 ... 11 + +--------------------------------------- +MP2 TOTAL ENERGY: -153.586198377 Eh +--------------------------------------- + +The final MP2 gradient + 0: -0.00167305 -0.00201527 -0.00000000 + 1: -0.00130885 -0.00687513 0.00000002 + 2: 0.00217477 0.00525437 -0.00000001 + 3: -0.00037287 0.00009253 -0.00000000 + 4: 0.00084951 0.00147453 0.00116129 + 5: 0.00084951 0.00147453 -0.00116129 + 6: -0.00051903 0.00059445 -0.00000001 + +----------------------------------- +NORM OF THE MP2 GRADIENT: 0.009871 +----------------------------------- + +Maximum memory used throughout the entire MP2-calculation: 141.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -153.586198377324 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 21 +Current Energy .... -153.586198377 Eh +Current gradient norm .... 0.009871087 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999643476 +Lowest eigenvalues of augmented Hessian: + -0.000135582 0.013094490 0.013094490 0.124140778 0.138388560 +Length of the computed step .... 0.026710094 +The final length of the internal step .... 0.026710094 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0058286203 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0049752354 RMS(Int)= 1.3711157485 + Iter 1: RMS(Cart)= 0.0000251581 RMS(Int)= 0.0000239752 + Iter 2: RMS(Cart)= 0.0000001597 RMS(Int)= 0.0000001950 + Iter 3: RMS(Cart)= 0.0000000014 RMS(Int)= 0.0000000014 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0006760401 0.0000050000 NO + RMS gradient 0.0014786153 0.0001000000 NO + MAX gradient 0.0055113952 0.0003000000 NO + RMS step 0.0058286203 0.0020000000 NO + MAX step 0.0156404069 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0045 Max(Angles) 0.90 + Max(Dihed) 0.46 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.4935 0.000396 -0.0009 1.4927 + 2. B(O 2,C 1) 1.2135 0.005511 -0.0045 1.2091 + 3. B(H 3,C 0) 1.0826 0.000199 -0.0010 1.0817 + 4. B(H 4,C 0) 1.0863 -0.000042 -0.0003 1.0860 + 5. B(H 5,C 0) 1.0863 -0.000042 -0.0003 1.0860 + 6. B(H 6,C 1) 1.0980 -0.000749 0.0012 1.0992 + 7. A(H 3,C 0,H 4) 109.76 -0.000380 0.27 110.03 + 8. A(C 1,C 0,H 4) 109.33 -0.000817 0.14 109.47 + 9. A(C 1,C 0,H 3) 110.04 0.000288 0.07 110.11 + 10. A(C 1,C 0,H 5) 109.33 -0.000817 0.14 109.47 + 11. A(H 3,C 0,H 5) 109.76 -0.000380 0.27 110.03 + 12. A(H 4,C 0,H 5) 108.60 0.002125 -0.90 107.70 + 13. A(O 2,C 1,H 6) 120.47 0.001243 -0.25 120.22 + 14. A(C 0,C 1,H 6) 115.58 0.000728 -0.14 115.44 + 15. A(C 0,C 1,O 2) 123.95 -0.001970 0.38 124.34 + 16. D(O 2,C 1,C 0,H 4) -120.62 0.000806 -0.46 -121.08 + 17. D(O 2,C 1,C 0,H 5) 120.62 -0.000806 0.46 121.08 + 18. D(H 6,C 1,C 0,H 3) -180.00 0.000000 -0.00 -180.00 + 19. D(H 6,C 1,C 0,H 4) 59.38 0.000806 -0.46 58.92 + 20. D(H 6,C 1,C 0,H 5) -59.38 -0.000806 0.46 -58.92 + 21. D(O 2,C 1,C 0,H 3) 0.00 -0.000000 0.00 0.00 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 5.385854 6.098393 5.893111 + C 6.876790 6.026718 5.893111 + O 7.605906 6.991209 5.893111 + H 5.063175 7.130806 5.893111 + H 4.998938 5.587765 6.770062 + H 4.998938 5.587764 5.016160 + H 7.300758 5.012563 5.893111 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 10.177788 11.524293 11.136366 + 1 C 6.0000 0 12.011 12.995249 11.388847 11.136365 + 2 O 8.0000 0 15.999 14.373079 13.211470 11.136366 + 3 H 1.0000 0 1.008 9.568013 13.475270 11.136365 + 4 H 1.0000 0 1.008 9.446623 10.559345 12.793562 + 5 H 1.0000 0 1.008 9.446623 10.559344 9.479169 + 6 H 1.0000 0 1.008 13.796433 9.472371 11.136366 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.492657966748 0.00000000 0.00000000 + O 2 1 0 1.209071005157 124.33548891 0.00000000 + H 1 2 3 1.081664162341 110.10887304 0.00000000 + H 1 2 3 1.086042426704 109.46762765 238.91878753 + H 1 2 3 1.086042424531 109.46762917 121.08127969 + H 2 1 3 1.099208672121 115.43971257 179.99995967 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.820714768770 0.00000000 0.00000000 + O 2 1 0 2.284813076212 124.33548891 0.00000000 + H 1 2 3 2.044049035702 110.10887304 0.00000000 + H 1 2 3 2.052322756289 109.46762765 238.91878753 + H 1 2 3 2.052322752184 109.46762917 121.08127969 + H 2 1 3 2.077203354339 115.43971257 179.99995967 + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file aiida.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 164 +Number of shells ... 72 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 363 + # of shells in Aux-C ... 109 + Maximum angular momentum in Aux-C ... 4 +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 72 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 2628 +Shell pairs after pre-screening ... 2425 +Total number of primitive shell pairs ... 3762 +Primitive shell pairs kept ... 3247 + la=0 lb=0: 747 shell pairs + la=1 lb=0: 688 shell pairs + la=1 lb=1: 153 shell pairs + la=2 lb=0: 400 shell pairs + la=2 lb=1: 170 shell pairs + la=2 lb=2: 55 shell pairs + la=3 lb=0: 125 shell pairs + la=3 lb=1: 51 shell pairs + la=3 lb=2: 30 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 69.998919642342 Eh + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 19.1 MB + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.959e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.006 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -152.97462062 -152.9746206217 0.000846 0.000846 0.001284 0.000041 + *** Restarting incremental Fock matrix formation *** + 1 -152.97465637 -0.0000357498 0.000383 0.000325 0.000800 0.000023 + 2 -152.97466160 -0.0000052304 0.000148 0.000240 0.000314 0.000012 + 3 -152.97466226 -0.0000006617 0.000117 0.000107 0.000083 0.000003 + 4 -152.97466241 -0.0000001503 0.000011 0.000008 0.000015 0.000001 + 5 -152.97466242 -0.0000000031 0.000004 0.000005 0.000004 0.000000 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 6 CYCLES * + ***************************************************** + +Total Energy : -152.97466242 Eh -4162.65219 eV + Last Energy change ... -5.2168e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.6715e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (aiida.gbw) **** + **** DENSITY aiida.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (aiida.en.tmp) **** + **** THE GBW FILE WAS UPDATED (aiida.gbw) **** + **** DENSITY aiida.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +Maximum memory used throughout the entire SCF-calculation: 229.3 MB + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA MP2 +------------------------------------------------------------------------------ + +MP2 will be done in the AO integral direct mode +The Q1-step will be done using symmetric double matrices +Dimension of the basis ... 146 +Memory devoted for MP2 ... 3000 MB +Memory needed for all in one shot ... 37 MB +Number of MOs that can be treated together... 249 +MP2 density construction ... relaxed +The MP2 gradient is requested => amplitudes will be stored on disk +Total number of MOs ... 12 +Number of MOs treated per batch ... 3 +Number of batches necessary ... 1 +OPERATORS 0/ 0 PASS 0 +----------------------------------------------- + MP2 CORRELATION ENERGY : -0.611615155 Eh +----------------------------------------------- + + +--------------------- +MP2 DENSITY FORMATION +--------------------- + +Completing the external part of the density ... done +Storing the unrelaxed density ... done + +Calculating G(D) ... done +Completing the Lagrangian ... done +Solving the Z-vector equations ... + +------------------------------------------------------------------------------ + ORCA CP-SCF CALCULATION +------------------------------------------------------------------------------ + +Input orbitals are from ... aiida.gbw +Input Perturbation ... aiida.pin.tmp +Wavefunction output ... aiida.pout.tmp +Perturbation mode ... Real perturbation (singlet) +Solver ... POPLE +Max. number of iterations ... 128 +Convergence tolerance ... 1.000e-04 +Integral handling ... Direct +Number of perturbations ... 1 +Number of operators ... 1 +Orbital ranges used for CP-SCF: + Operator 0: Orbitals 0... 11 to 12...145 +Variables per perturbation ... 1608 +Memory available ... 1015.4 MB +Memory needed per perturbation ... 1.3 MB +Perturbations treated per batch... 1 +Number of batches ... 1 + CP-SCF ITERATION 0: 6.1482e-02 ( 1.3 sec) + CP-SCF ITERATION 1: 1.7434e-02 ( 1.4 sec) + CP-SCF ITERATION 2: 7.0132e-03 ( 1.4 sec) + CP-SCF ITERATION 3: 1.8283e-03 ( 1.3 sec) + CP-SCF ITERATION 4: 6.1680e-04 ( 1.4 sec) + CP-SCF ITERATION 5: 1.9912e-04 ( 1.4 sec) + CP-SCF ITERATION 6: 4.7820e-05 ( 1.3 sec) + *** THE CP-SCF HAS CONVERGED *** + ... done +Finalizing the relaxed density ... done +Transforming P to the AO basis ... done +Storing the relaxed density ... done + +------------------------------------ +ENERGY WEIGHTED DENSITY FINALIZATION +------------------------------------ + +Gathering the parts of the W-matrix ... done +Forming the Z-density ... done +Transforming Z to the AO basis ... done +Calculating G(Z) ... done +Finalizing the W-matrix ... done +Transforming W to the AO basis and storing ... done + +---------------------------------- +MP2 DERIVATIVE INTEGRAL GENERATION +---------------------------------- + + +Input Wavefunction Amplitudes ... aiida.mp2tsaa.tmp +Input Correlated Electron Density ... aiida.pmp2re +Input Energy Weighted Density ... aiida.wmp2.tmp +Input SCF Electron Density ... aiida.scfp + +One-Electron Terms ... + ... One-Electron Terms done +Prescreening matrices ... done + +Batch handling in the gradient evaluation: +Memory available ... 3000.0 MB +Memory per occupied orbital in Q2 ... 2.0 MB +Memory per occupied orbital in Q3 ... 0.1 MB +Total memory requirement per |i> ... 2.0 MB +Max. Number of orbitals possible ... 1495 +Number of orbitals treated per batch ... 12 +Number of batches to be done ... 1 +Batch 0: i= 0 ... 11 + +--------------------------------------- +MP2 TOTAL ENERGY: -153.586277573 Eh +--------------------------------------- + +The final MP2 gradient + 0: -0.00095935 -0.00102586 0.00000003 + 1: 0.00091518 0.00003357 -0.00000008 + 2: -0.00094110 -0.00079637 0.00000003 + 3: 0.00015617 -0.00035087 0.00000000 + 4: 0.00039245 0.00080065 0.00019512 + 5: 0.00039246 0.00080065 -0.00019512 + 6: 0.00004418 0.00053823 0.00000003 + +----------------------------------- +NORM OF THE MP2 GRADIENT: 0.002537 +----------------------------------- + +Maximum memory used throughout the entire MP2-calculation: 141.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -153.586277572548 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 21 +Current Energy .... -153.586277573 Eh +Current gradient norm .... 0.002537070 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999917356 +Lowest eigenvalues of augmented Hessian: + -0.000018396 0.013094490 0.013094490 0.089595393 0.138388560 +Length of the computed step .... 0.012857234 +The final length of the internal step .... 0.012857234 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0028056785 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0025781554 RMS(Int)= 1.3711059627 + Iter 1: RMS(Cart)= 0.0000059229 RMS(Int)= 0.0000060317 + Iter 2: RMS(Cart)= 0.0000000189 RMS(Int)= 0.0000000246 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000791952 0.0000050000 NO + RMS gradient 0.0004439049 0.0001000000 NO + MAX gradient 0.0012027769 0.0003000000 NO + RMS step 0.0028056785 0.0020000000 NO + MAX step 0.0076677972 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0008 Max(Angles) 0.44 + Max(Dihed) 0.25 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.4927 0.000029 -0.0002 1.4924 + 2. B(O 2,C 1) 1.2091 -0.001203 -0.0000 1.2090 + 3. B(H 3,C 0) 1.0817 -0.000381 0.0003 1.0820 + 4. B(H 4,C 0) 1.0860 -0.000359 0.0004 1.0865 + 5. B(H 5,C 0) 1.0860 -0.000359 0.0004 1.0865 + 6. B(H 6,C 1) 1.0992 -0.000480 0.0008 1.1001 + 7. A(H 3,C 0,H 4) 110.03 -0.000118 0.13 110.16 + 8. A(C 1,C 0,H 4) 109.47 -0.000175 0.03 109.50 + 9. A(C 1,C 0,H 3) 110.11 -0.000211 0.11 110.22 + 10. A(C 1,C 0,H 5) 109.47 -0.000175 0.03 109.50 + 11. A(H 3,C 0,H 5) 110.03 -0.000118 0.13 110.16 + 12. A(H 4,C 0,H 5) 107.70 0.000816 -0.44 107.26 + 13. A(O 2,C 1,H 6) 120.22 0.000034 -0.03 120.19 + 14. A(C 0,C 1,H 6) 115.44 0.000550 -0.12 115.32 + 15. A(C 0,C 1,O 2) 124.34 -0.000584 0.15 124.48 + 16. D(O 2,C 1,C 0,H 4) -121.08 0.000392 -0.25 -121.33 + 17. D(O 2,C 1,C 0,H 5) 121.08 -0.000392 0.25 121.33 + 18. D(H 6,C 1,C 0,H 3) 180.00 -0.000000 0.00 180.00 + 19. D(H 6,C 1,C 0,H 4) 58.92 0.000392 -0.25 58.67 + 20. D(H 6,C 1,C 0,H 5) -58.92 -0.000392 0.25 -58.67 + 21. D(O 2,C 1,C 0,H 3) 0.00 0.000000 -0.00 -0.00 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 5.386385 6.100094 5.893111 + C 6.877078 6.028355 5.893112 + O 7.608729 6.990893 5.893111 + H 5.061690 7.132187 5.893111 + H 4.998610 5.585577 6.767947 + H 4.998610 5.585577 5.018275 + H 7.299255 5.012535 5.893110 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 10.178793 11.527507 11.136366 + 1 C 6.0000 0 12.011 12.995794 11.391939 11.136367 + 2 O 8.0000 0 15.999 14.378413 13.210874 11.136365 + 3 H 1.0000 0 1.008 9.565208 13.477880 11.136365 + 4 H 1.0000 0 1.008 9.446004 10.555211 12.789565 + 5 H 1.0000 0 1.008 9.446005 10.555210 9.483166 + 6 H 1.0000 0 1.008 13.793593 9.472319 11.136365 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.492418178850 0.00000000 0.00000000 + O 2 1 0 1.209046340246 124.48417632 0.00000000 + H 1 2 3 1.081962136156 110.21873898 0.00000000 + H 1 2 3 1.086478105772 109.49554809 238.66867204 + H 1 2 3 1.086478107069 109.49555328 121.33120963 + H 2 1 3 1.100055543891 115.32310778 180.00014522 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.820261635312 0.00000000 0.00000000 + O 2 1 0 2.284766466285 124.48417632 0.00000000 + H 1 2 3 2.044612124607 110.21873898 0.00000000 + H 1 2 3 2.053146070411 109.49554809 238.66867204 + H 1 2 3 2.053146072862 109.49555328 121.33120963 + H 2 1 3 2.078803710055 115.32310778 180.00014522 + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file aiida.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 164 +Number of shells ... 72 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 363 + # of shells in Aux-C ... 109 + Maximum angular momentum in Aux-C ... 4 +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 72 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 2628 +Shell pairs after pre-screening ... 2425 +Total number of primitive shell pairs ... 3762 +Primitive shell pairs kept ... 3247 + la=0 lb=0: 747 shell pairs + la=1 lb=0: 688 shell pairs + la=1 lb=1: 153 shell pairs + la=2 lb=0: 400 shell pairs + la=2 lb=1: 170 shell pairs + la=2 lb=2: 55 shell pairs + la=3 lb=0: 125 shell pairs + la=3 lb=1: 51 shell pairs + la=3 lb=2: 30 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 69.983424581904 Eh + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 19.1 MB + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.952e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.006 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -152.97465381 -152.9746538118 0.000327 0.000327 0.000407 0.000014 + *** Restarting incremental Fock matrix formation *** + 1 -152.97465913 -0.0000053180 0.000133 0.000110 0.000173 0.000007 + 2 -152.97465992 -0.0000007874 0.000042 0.000086 0.000088 0.000003 + 3 -152.97466001 -0.0000000921 0.000023 0.000025 0.000029 0.000001 + 4 -152.97466002 -0.0000000060 0.000015 0.000011 0.000008 0.000000 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + +Total Energy : -152.97466002 Eh -4162.65212 eV + Last Energy change ... -1.8142e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.7226e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (aiida.gbw) **** + **** DENSITY aiida.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (aiida.en.tmp) **** + **** THE GBW FILE WAS UPDATED (aiida.gbw) **** + **** DENSITY aiida.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 5 sec + +Maximum memory used throughout the entire SCF-calculation: 229.3 MB + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA MP2 +------------------------------------------------------------------------------ + +MP2 will be done in the AO integral direct mode +The Q1-step will be done using symmetric double matrices +Dimension of the basis ... 146 +Memory devoted for MP2 ... 3000 MB +Memory needed for all in one shot ... 37 MB +Number of MOs that can be treated together... 249 +MP2 density construction ... relaxed +The MP2 gradient is requested => amplitudes will be stored on disk +Total number of MOs ... 12 +Number of MOs treated per batch ... 3 +Number of batches necessary ... 1 +OPERATORS 0/ 0 PASS 0 +----------------------------------------------- + MP2 CORRELATION ENERGY : -0.611629705 Eh +----------------------------------------------- + + +--------------------- +MP2 DENSITY FORMATION +--------------------- + +Completing the external part of the density ... done +Storing the unrelaxed density ... done + +Calculating G(D) ... done +Completing the Lagrangian ... done +Solving the Z-vector equations ... + +------------------------------------------------------------------------------ + ORCA CP-SCF CALCULATION +------------------------------------------------------------------------------ + +Input orbitals are from ... aiida.gbw +Input Perturbation ... aiida.pin.tmp +Wavefunction output ... aiida.pout.tmp +Perturbation mode ... Real perturbation (singlet) +Solver ... POPLE +Max. number of iterations ... 128 +Convergence tolerance ... 1.000e-04 +Integral handling ... Direct +Number of perturbations ... 1 +Number of operators ... 1 +Orbital ranges used for CP-SCF: + Operator 0: Orbitals 0... 11 to 12...145 +Variables per perturbation ... 1608 +Memory available ... 1015.4 MB +Memory needed per perturbation ... 1.3 MB +Perturbations treated per batch... 1 +Number of batches ... 1 + CP-SCF ITERATION 0: 6.1529e-02 ( 1.3 sec) + CP-SCF ITERATION 1: 1.7444e-02 ( 1.3 sec) + CP-SCF ITERATION 2: 7.0195e-03 ( 1.4 sec) + CP-SCF ITERATION 3: 1.8254e-03 ( 1.3 sec) + CP-SCF ITERATION 4: 6.1581e-04 ( 1.4 sec) + CP-SCF ITERATION 5: 1.9934e-04 ( 1.4 sec) + CP-SCF ITERATION 6: 4.7905e-05 ( 1.4 sec) + *** THE CP-SCF HAS CONVERGED *** + ... done +Finalizing the relaxed density ... done +Transforming P to the AO basis ... done +Storing the relaxed density ... done + +------------------------------------ +ENERGY WEIGHTED DENSITY FINALIZATION +------------------------------------ + +Gathering the parts of the W-matrix ... done +Forming the Z-density ... done +Transforming Z to the AO basis ... done +Calculating G(Z) ... done +Finalizing the W-matrix ... done +Transforming W to the AO basis and storing ... done + +---------------------------------- +MP2 DERIVATIVE INTEGRAL GENERATION +---------------------------------- + + +Input Wavefunction Amplitudes ... aiida.mp2tsaa.tmp +Input Correlated Electron Density ... aiida.pmp2re +Input Energy Weighted Density ... aiida.wmp2.tmp +Input SCF Electron Density ... aiida.scfp + +One-Electron Terms ... + ... One-Electron Terms done +Prescreening matrices ... done + +Batch handling in the gradient evaluation: +Memory available ... 3000.0 MB +Memory per occupied orbital in Q2 ... 2.0 MB +Memory per occupied orbital in Q3 ... 0.1 MB +Total memory requirement per |i> ... 2.0 MB +Max. Number of orbitals possible ... 1495 +Number of orbitals treated per batch ... 12 +Number of batches to be done ... 1 +Batch 0: i= 0 ... 11 + +--------------------------------------- +MP2 TOTAL ENERGY: -153.586289722 Eh +--------------------------------------- + +The final MP2 gradient + 0: -0.00044228 -0.00061869 -0.00000010 + 1: 0.00051753 0.00086105 0.00000031 + 2: -0.00059047 -0.00088260 -0.00000010 + 3: 0.00016915 -0.00005813 -0.00000000 + 4: 0.00008383 0.00029238 0.00002705 + 5: 0.00008379 0.00029238 -0.00002705 + 6: 0.00017845 0.00011361 -0.00000011 + +----------------------------------- +NORM OF THE MP2 GRADIENT: 0.001726 +----------------------------------- + +Maximum memory used throughout the entire MP2-calculation: 141.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -153.586289722091 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 21 +Current Energy .... -153.586289722 Eh +Current gradient norm .... 0.001725834 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999972124 +Lowest eigenvalues of augmented Hessian: + -0.000005071 0.013094490 0.013094491 0.063329428 0.138388560 +Length of the computed step .... 0.007466915 +The final length of the internal step .... 0.007466915 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0016294144 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0015935514 RMS(Int)= 1.3711027921 + Iter 1: RMS(Cart)= 0.0000021591 RMS(Int)= 0.0000021629 + Iter 2: RMS(Cart)= 0.0000000034 RMS(Int)= 0.0000000046 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000121495 0.0000050000 NO + RMS gradient 0.0002708679 0.0001000000 NO + MAX gradient 0.0010599959 0.0003000000 NO + RMS step 0.0016294144 0.0020000000 YES + MAX step 0.0039971143 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0005 Max(Angles) 0.23 + Max(Dihed) 0.15 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.4924 0.000101 -0.0003 1.4921 + 2. B(O 2,C 1) 1.2090 -0.001060 0.0005 1.2096 + 3. B(H 3,C 0) 1.0820 -0.000106 0.0001 1.0821 + 4. B(H 4,C 0) 1.0865 -0.000147 0.0003 1.0868 + 5. B(H 5,C 0) 1.0865 -0.000147 0.0003 1.0868 + 6. B(H 6,C 1) 1.1001 -0.000036 0.0002 1.1002 + 7. A(H 3,C 0,H 4) 110.16 -0.000007 0.07 110.23 + 8. A(C 1,C 0,H 4) 109.50 0.000056 -0.02 109.48 + 9. A(C 1,C 0,H 3) 110.22 -0.000302 0.12 110.34 + 10. A(C 1,C 0,H 5) 109.50 0.000056 -0.02 109.48 + 11. A(H 3,C 0,H 5) 110.16 -0.000007 0.07 110.23 + 12. A(H 4,C 0,H 5) 107.26 0.000219 -0.23 107.03 + 13. A(O 2,C 1,H 6) 120.19 -0.000193 0.03 120.22 + 14. A(C 0,C 1,H 6) 115.32 0.000240 -0.08 115.25 + 15. A(C 0,C 1,O 2) 124.48 -0.000047 0.05 124.53 + 16. D(O 2,C 1,C 0,H 4) -121.33 0.000165 -0.15 -121.48 + 17. D(O 2,C 1,C 0,H 5) 121.33 -0.000165 0.15 121.48 + 18. D(H 6,C 1,C 0,H 3) -180.00 0.000000 -0.00 -180.00 + 19. D(H 6,C 1,C 0,H 4) 58.67 0.000165 -0.15 58.52 + 20. D(H 6,C 1,C 0,H 5) -58.67 -0.000165 0.15 -58.52 + 21. D(O 2,C 1,C 0,H 3) -0.00 -0.000000 0.00 0.00 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 5.386841 6.101270 5.893110 + C 6.877218 6.028962 5.893108 + O 7.610367 6.991016 5.893112 + H 5.060279 7.132909 5.893111 + H 4.998980 5.584404 6.766895 + H 4.998977 5.584404 5.019327 + H 7.297695 5.012251 5.893113 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 10.179655 11.529730 11.136365 + 1 C 6.0000 0 12.011 12.996058 11.393088 11.136360 + 2 O 8.0000 0 15.999 14.381509 13.211105 11.136368 + 3 H 1.0000 0 1.008 9.562542 13.479245 11.136366 + 4 H 1.0000 0 1.008 9.446703 10.552994 12.787579 + 5 H 1.0000 0 1.008 9.446698 10.552994 9.485153 + 6 H 1.0000 0 1.008 13.790645 9.471783 11.136369 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.492129116455 0.00000000 0.00000000 + O 2 1 0 1.209567754654 124.53220827 0.00000000 + H 1 2 3 1.082091558778 110.34265797 0.00000000 + H 1 2 3 1.086778391504 109.47684996 238.51946119 + H 1 2 3 1.086778365372 109.47683661 121.48122707 + H 2 1 3 1.100228336325 115.24598196 179.99931161 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.819715386551 0.00000000 0.00000000 + O 2 1 0 2.285751796717 124.53220827 0.00000000 + H 1 2 3 2.044856697918 110.34265797 0.00000000 + H 1 2 3 2.053713528205 109.47684996 238.51946119 + H 1 2 3 2.053713478823 109.47683661 121.48122707 + H 2 1 3 2.079130240435 115.24598196 179.99931161 + + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file aiida.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 164 +Number of shells ... 72 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 363 + # of shells in Aux-C ... 109 + Maximum angular momentum in Aux-C ... 4 +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 72 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 2628 +Shell pairs after pre-screening ... 2425 +Total number of primitive shell pairs ... 3762 +Primitive shell pairs kept ... 3247 + la=0 lb=0: 747 shell pairs + la=1 lb=0: 688 shell pairs + la=1 lb=1: 153 shell pairs + la=2 lb=0: 400 shell pairs + la=2 lb=1: 170 shell pairs + la=2 lb=2: 55 shell pairs + la=3 lb=0: 125 shell pairs + la=3 lb=1: 51 shell pairs + la=3 lb=2: 30 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 69.967576515492 Eh + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 19.1 MB + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.946e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.002 sec +Total time needed ... 0.006 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -152.97460237 -152.9746023745 0.000196 0.000196 0.000174 0.000008 + *** Restarting incremental Fock matrix formation *** + 1 -152.97460417 -0.0000017956 0.000078 0.000076 0.000091 0.000004 + 2 -152.97460444 -0.0000002693 0.000028 0.000040 0.000046 0.000002 + 3 -152.97460447 -0.0000000342 0.000020 0.000028 0.000017 0.000000 + 4 -152.97460448 -0.0000000022 0.000006 0.000005 0.000006 0.000000 + ***Gradient check signals convergence*** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 5 CYCLES * + ***************************************************** + +Total Energy : -152.97460448 Eh -4162.65061 eV + Last Energy change ... -4.9585e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.0796e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (aiida.gbw) **** + **** DENSITY aiida.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (aiida.en.tmp) **** + **** THE GBW FILE WAS UPDATED (aiida.gbw) **** + **** DENSITY aiida.scfp WAS UPDATED **** +Total SCF time: 0 days 0 hours 0 min 4 sec + +Maximum memory used throughout the entire SCF-calculation: 229.3 MB + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA MP2 +------------------------------------------------------------------------------ + +MP2 will be done in the AO integral direct mode +The Q1-step will be done using symmetric double matrices +Dimension of the basis ... 146 +Memory devoted for MP2 ... 3000 MB +Memory needed for all in one shot ... 37 MB +Number of MOs that can be treated together... 249 +MP2 density construction ... relaxed +The MP2 gradient is requested => amplitudes will be stored on disk +Total number of MOs ... 12 +Number of MOs treated per batch ... 3 +Number of batches necessary ... 1 +OPERATORS 0/ 0 PASS 0 +----------------------------------------------- + MP2 CORRELATION ENERGY : -0.611688205 Eh +----------------------------------------------- + + +--------------------- +MP2 DENSITY FORMATION +--------------------- + +Completing the external part of the density ... done +Storing the unrelaxed density ... done + +Calculating G(D) ... done +Completing the Lagrangian ... done +Solving the Z-vector equations ... + +------------------------------------------------------------------------------ + ORCA CP-SCF CALCULATION +------------------------------------------------------------------------------ + +Input orbitals are from ... aiida.gbw +Input Perturbation ... aiida.pin.tmp +Wavefunction output ... aiida.pout.tmp +Perturbation mode ... Real perturbation (singlet) +Solver ... POPLE +Max. number of iterations ... 128 +Convergence tolerance ... 1.000e-04 +Integral handling ... Direct +Number of perturbations ... 1 +Number of operators ... 1 +Orbital ranges used for CP-SCF: + Operator 0: Orbitals 0... 11 to 12...145 +Variables per perturbation ... 1608 +Memory available ... 1015.4 MB +Memory needed per perturbation ... 1.3 MB +Perturbations treated per batch... 1 +Number of batches ... 1 + CP-SCF ITERATION 0: 6.1609e-02 ( 1.3 sec) + CP-SCF ITERATION 1: 1.7488e-02 ( 1.3 sec) + CP-SCF ITERATION 2: 7.0411e-03 ( 1.4 sec) + CP-SCF ITERATION 3: 1.8363e-03 ( 1.4 sec) + CP-SCF ITERATION 4: 6.1980e-04 ( 1.4 sec) + CP-SCF ITERATION 5: 2.0033e-04 ( 1.4 sec) + CP-SCF ITERATION 6: 4.8137e-05 ( 1.4 sec) + *** THE CP-SCF HAS CONVERGED *** + ... done +Finalizing the relaxed density ... done +Transforming P to the AO basis ... done +Storing the relaxed density ... done + +------------------------------------ +ENERGY WEIGHTED DENSITY FINALIZATION +------------------------------------ + +Gathering the parts of the W-matrix ... done +Forming the Z-density ... done +Transforming Z to the AO basis ... done +Calculating G(Z) ... done +Finalizing the W-matrix ... done +Transforming W to the AO basis and storing ... done + +---------------------------------- +MP2 DERIVATIVE INTEGRAL GENERATION +---------------------------------- + + +Input Wavefunction Amplitudes ... aiida.mp2tsaa.tmp +Input Correlated Electron Density ... aiida.pmp2re +Input Energy Weighted Density ... aiida.wmp2.tmp +Input SCF Electron Density ... aiida.scfp + +One-Electron Terms ... + ... One-Electron Terms done +Prescreening matrices ... done + +Batch handling in the gradient evaluation: +Memory available ... 3000.0 MB +Memory per occupied orbital in Q2 ... 2.0 MB +Memory per occupied orbital in Q3 ... 0.1 MB +Total memory requirement per |i> ... 2.0 MB +Max. Number of orbitals possible ... 1495 +Number of orbitals treated per batch ... 12 +Number of batches to be done ... 1 +Batch 0: i= 0 ... 11 + +--------------------------------------- +MP2 TOTAL ENERGY: -153.586292682 Eh +--------------------------------------- + +The final MP2 gradient + 0: -0.00008052 -0.00022773 0.00000047 + 1: -0.00000557 0.00035842 -0.00000148 + 2: -0.00002774 -0.00018578 0.00000048 + 3: 0.00009879 0.00007452 0.00000001 + 4: -0.00004395 0.00001054 -0.00001861 + 5: -0.00004375 0.00001054 0.00001861 + 6: 0.00010274 -0.00004051 0.00000051 + +----------------------------------- +NORM OF THE MP2 GRADIENT: 0.000504 +----------------------------------- + +Maximum memory used throughout the entire MP2-calculation: 141.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -153.586292681501 +------------------------- -------------------- + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 21 +Current Energy .... -153.586292682 Eh +Current gradient norm .... 0.000504374 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999998523 +Lowest eigenvalues of augmented Hessian: + -0.000000456 0.013094490 0.013094552 0.058546164 0.138388561 +Length of the computed step .... 0.001718795 +The final length of the internal step .... 0.001718795 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0003750718 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0004627222 RMS(Int)= 1.3710973968 + Iter 1: RMS(Cart)= 0.0000001674 RMS(Int)= 0.0000001676 + Iter 2: RMS(Cart)= 0.0000000001 RMS(Int)= 0.0000000001 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000029594 0.0000050000 YES + RMS gradient 0.0000787864 0.0001000000 YES + MAX gradient 0.0002050636 0.0003000000 YES + RMS step 0.0003750718 0.0020000000 YES + MAX step 0.0010003706 0.0040000000 YES + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 0.06 + Max(Dihed) 0.03 Max(Improp) 0.00 + --------------------------------------------------------------------- + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.4921 0.000063 -0.0001 1.4920 + 2. B(O 2,C 1) 1.2096 -0.000165 0.0001 1.2097 + 3. B(H 3,C 0) 1.0821 0.000041 -0.0000 1.0820 + 4. B(H 4,C 0) 1.0868 -0.000004 0.0000 1.0868 + 5. B(H 5,C 0) 1.0868 -0.000004 0.0000 1.0868 + 6. B(H 6,C 1) 1.1002 0.000077 -0.0001 1.1001 + 7. A(H 3,C 0,H 4) 110.23 0.000032 0.01 110.23 + 8. A(C 1,C 0,H 4) 109.48 0.000096 -0.02 109.45 + 9. A(C 1,C 0,H 3) 110.34 -0.000205 0.06 110.40 + 10. A(C 1,C 0,H 5) 109.48 0.000096 -0.02 109.45 + 11. A(H 3,C 0,H 5) 110.23 0.000033 0.01 110.23 + 12. A(H 4,C 0,H 5) 107.03 -0.000044 -0.03 107.00 + 13. A(O 2,C 1,H 6) 120.22 -0.000124 0.02 120.24 + 14. A(C 0,C 1,H 6) 115.25 0.000041 -0.02 115.23 + 15. A(C 0,C 1,O 2) 124.53 0.000083 -0.01 124.53 + 16. D(O 2,C 1,C 0,H 4) -121.48 0.000029 -0.03 -121.51 + 17. D(O 2,C 1,C 0,H 5) 121.48 -0.000028 0.03 121.51 + 18. D(H 6,C 1,C 0,H 3) 180.00 -0.000000 0.00 180.00 + 19. D(H 6,C 1,C 0,H 4) 58.52 0.000028 -0.03 58.49 + 20. D(H 6,C 1,C 0,H 5) -58.52 -0.000029 0.03 -58.49 + 21. D(O 2,C 1,C 0,H 3) 0.00 0.000000 -0.00 -0.00 + ---------------------------------------------------------------------------- + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 5 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C 5.386994 6.101610 5.893113 + C 6.877238 6.028952 5.893122 + O 7.610601 6.991016 5.893105 + H 5.059664 7.132956 5.893110 + H 4.999358 5.584288 6.766782 + H 4.999368 5.584287 5.019440 + H 7.297134 5.012108 5.893104 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 10.179943 11.530373 11.136369 + 1 C 6.0000 0 12.011 12.996096 11.393068 11.136387 + 2 O 8.0000 0 15.999 14.381952 13.211105 11.136355 + 3 H 1.0000 0 1.008 9.561380 13.479334 11.136364 + 4 H 1.0000 0 1.008 9.447418 10.552775 12.787365 + 5 H 1.0000 0 1.008 9.447436 10.552772 9.485367 + 6 H 1.0000 0 1.008 13.789585 9.471512 11.136352 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.492013966090 0.00000000 0.00000000 + O 2 1 0 1.209706177028 124.52628082 0.00000000 + H 1 2 3 1.082043938369 110.39976132 0.00000000 + H 1 2 3 1.086821917410 109.45465158 238.48927249 + H 1 2 3 1.086822004388 109.45470788 121.50834489 + H 2 1 3 1.100129219320 115.22904314 180.00246636 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.819497783895 0.00000000 0.00000000 + O 2 1 0 2.286013377097 124.52628082 0.00000000 + H 1 2 3 2.044766708387 110.39976132 0.00000000 + H 1 2 3 2.053795780248 109.45465158 238.48927249 + H 1 2 3 2.053795944612 109.45470788 121.50834489 + H 2 1 3 2.078942936439 115.22904314 180.00246636 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type C : 18s5p2d1f contracted to 4s3p2d1f pattern {8811/311/11/1} + Group 2 Type O : 18s5p2d1f contracted to 4s3p2d1f pattern {8811/311/11/1} + Group 3 Type H : 5s2p1d contracted to 3s2p1d pattern {311/11/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2O basis set group => 2 +Atom 3H basis set group => 3 +Atom 4H basis set group => 3 +Atom 5H basis set group => 3 +Atom 6H basis set group => 3 +--------------------------------- +AUXILIARY/C BASIS SET INFORMATION +--------------------------------- +There are 3 groups of distinct atoms + + Group 1 Type C : 8s6p5d3f1g contracted to 8s6p5d3f1g pattern {11111111/111111/11111/111/1} + Group 2 Type O : 8s6p5d3f1g contracted to 8s6p5d3f1g pattern {11111111/111111/11111/111/1} + Group 3 Type H : 4s3p2d1f contracted to 4s3p2d1f pattern {1111/111/11/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2O basis set group => 2 +Atom 3H basis set group => 3 +Atom 4H basis set group => 3 +Atom 5H basis set group => 3 +Atom 6H basis set group => 3 + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file aiida.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 164 +Number of shells ... 72 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... PARTIAL GENERAL contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 363 + # of shells in Aux-C ... 109 + Maximum angular momentum in Aux-C ... 4 +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 72 +Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 2628 +Shell pairs after pre-screening ... 2425 +Total number of primitive shell pairs ... 3762 +Primitive shell pairs kept ... 3247 + la=0 lb=0: 747 shell pairs + la=1 lb=0: 688 shell pairs + la=1 lb=1: 153 shell pairs + la=2 lb=0: 400 shell pairs + la=2 lb=1: 170 shell pairs + la=2 lb=2: 55 shell pairs + la=3 lb=0: 125 shell pairs + la=3 lb=1: 51 shell pairs + la=3 lb=2: 30 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 69.966296592821 Eh + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 19.1 MB + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... aiida + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 24 + Basis Dimension Dim .... 146 + Nuclear Repulsion ENuc .... 69.9662965928 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 1 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 16 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold I (grad. norm) .... 1.000e-05 + Converg. threshold II (energy diff.) .... 1.000e-08 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 0.010 + NR start threshold (gradient norm) .... 0.001 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Orbital update algorithm .... Taylor + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Quad. conv. algorithm .... NR + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 1 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.944e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.008 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: aiida.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + *** Initiating the SOSCF procedure *** + *** Re-Reading the Fockian *** + *** Removing any level shift *** +ITER Energy Delta-E Grad Rot Max-DP RMS-DP + 0 -152.97459107 -152.9745910723 0.000050 0.000050 0.000055 0.000002 + *** Restarting incremental Fock matrix formation *** + 1 -152.97459118 -0.0000001093 0.000020 0.000024 0.000035 0.000001 + 2 -152.97459120 -0.0000000176 0.000008 0.000014 0.000014 0.000001 + 3 -152.97459120 -0.0000000025 0.000008 0.000007 0.000005 0.000000 + **** Energy Check signals convergence **** + ***Rediagonalizing the Fockian in SOSCF/NRSCF*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 4 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -152.97459120 Eh -4162.65025 eV + +Components: +Nuclear Repulsion : 69.96629659 Eh 1903.87972 eV +Electronic Energy : -222.94088780 Eh -6066.52997 eV +One Electron Energy: -346.39101223 Eh -9425.77864 eV +Two Electron Energy: 123.45012444 Eh 3359.24867 eV + +Virial components: +Potential Energy : -305.77533685 Eh -8320.56993 eV +Kinetic Energy : 152.80074565 Eh 4157.91967 eV +Virial Ratio : 2.00113773 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -5.6718e-10 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.6770e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.9860e-08 Tolerance : 5.0000e-09 + Last Orbital Gradient ... 8.6220e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 5.6775e-07 Tolerance : 1.0000e-05 + + **** THE GBW FILE WAS UPDATED (aiida.gbw) **** + **** DENSITY aiida.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (aiida.en.tmp) **** + **** THE GBW FILE WAS UPDATED (aiida.gbw) **** + **** DENSITY aiida.scfp WAS UPDATED **** +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -20.555843 -559.3529 + 1 2.0000 -11.332634 -308.3766 + 2 2.0000 -11.238728 -305.8213 + 3 2.0000 -1.391413 -37.8623 + 4 2.0000 -1.025585 -27.9076 + 5 2.0000 -0.803094 -21.8533 + 6 2.0000 -0.675507 -18.3815 + 7 2.0000 -0.624235 -16.9863 + 8 2.0000 -0.607081 -16.5195 + 9 2.0000 -0.562686 -15.3115 + 10 2.0000 -0.502507 -13.6739 + 11 2.0000 -0.426070 -11.5939 + 12 0.0000 0.138925 3.7803 + 13 0.0000 0.142901 3.8885 + 14 0.0000 0.174936 4.7603 + 15 0.0000 0.200429 5.4539 + 16 0.0000 0.217782 5.9261 + 17 0.0000 0.291838 7.9413 + 18 0.0000 0.321133 8.7385 + 19 0.0000 0.380230 10.3466 + 20 0.0000 0.407195 11.0803 + 21 0.0000 0.468692 12.7538 + 22 0.0000 0.482048 13.1172 + 23 0.0000 0.509172 13.8553 + 24 0.0000 0.578218 15.7341 + 25 0.0000 0.615921 16.7601 + 26 0.0000 0.621545 16.9131 + 27 0.0000 0.628493 17.1022 + 28 0.0000 0.652961 17.7680 + 29 0.0000 0.708417 19.2770 + 30 0.0000 0.735168 20.0049 + 31 0.0000 0.753474 20.5031 + 32 0.0000 0.829688 22.5770 + 33 0.0000 0.848925 23.1004 + 34 0.0000 0.906292 24.6614 + 35 0.0000 0.928212 25.2579 + 36 0.0000 0.948343 25.8057 + 37 0.0000 1.048501 28.5312 + 38 0.0000 1.137896 30.9637 + 39 0.0000 1.139109 30.9967 + 40 0.0000 1.163048 31.6481 + 41 0.0000 1.165853 31.7245 + 42 0.0000 1.191609 32.4253 + 43 0.0000 1.257683 34.2233 + 44 0.0000 1.268336 34.5132 + 45 0.0000 1.318077 35.8667 + 46 0.0000 1.366981 37.1975 + 47 0.0000 1.393433 37.9172 + 48 0.0000 1.414989 38.5038 + 49 0.0000 1.464847 39.8605 + 50 0.0000 1.512916 41.1685 + 51 0.0000 1.514461 41.2106 + 52 0.0000 1.587944 43.2102 + 53 0.0000 1.648958 44.8704 + 54 0.0000 1.675689 45.5978 + 55 0.0000 1.786343 48.6089 + 56 0.0000 1.909191 51.9517 + 57 0.0000 1.997819 54.3634 + 58 0.0000 2.083392 56.6920 + 59 0.0000 2.177332 59.2482 + 60 0.0000 2.347402 63.8761 + 61 0.0000 2.424389 65.9710 + 62 0.0000 2.436963 66.3131 + 63 0.0000 2.451446 66.7072 + 64 0.0000 2.536595 69.0243 + 65 0.0000 2.542611 69.1880 + 66 0.0000 2.633595 71.6638 + 67 0.0000 2.800138 76.1956 + 68 0.0000 2.833396 77.1006 + 69 0.0000 2.855564 77.7039 + 70 0.0000 2.949349 80.2559 + 71 0.0000 2.979673 81.0810 + 72 0.0000 3.039701 82.7145 + 73 0.0000 3.076715 83.7217 + 74 0.0000 3.100532 84.3698 + 75 0.0000 3.124360 85.0182 + 76 0.0000 3.173437 86.3536 + 77 0.0000 3.216831 87.5344 + 78 0.0000 3.249879 88.4337 + 79 0.0000 3.282733 89.3277 + 80 0.0000 3.293163 89.6115 + 81 0.0000 3.378652 91.9378 + 82 0.0000 3.405350 92.6643 + 83 0.0000 3.423869 93.1682 + 84 0.0000 3.460620 94.1682 + 85 0.0000 3.552455 96.6672 + 86 0.0000 3.571182 97.1768 + 87 0.0000 3.594956 97.8237 + 88 0.0000 3.634414 98.8974 + 89 0.0000 3.707878 100.8965 + 90 0.0000 3.742318 101.8336 + 91 0.0000 3.752815 102.1193 + 92 0.0000 3.784715 102.9873 + 93 0.0000 3.804520 103.5262 + 94 0.0000 3.833458 104.3137 + 95 0.0000 3.986911 108.4894 + 96 0.0000 4.040889 109.9582 + 97 0.0000 4.085735 111.1785 + 98 0.0000 4.093256 111.3832 + 99 0.0000 4.116280 112.0097 + 100 0.0000 4.146772 112.8394 + 101 0.0000 4.211047 114.5884 + 102 0.0000 4.220654 114.8498 + 103 0.0000 4.306280 117.1798 + 104 0.0000 4.324647 117.6796 + 105 0.0000 4.372004 118.9683 + 106 0.0000 4.455717 121.2462 + 107 0.0000 4.491262 122.2134 + 108 0.0000 4.517618 122.9306 + 109 0.0000 4.540164 123.5441 + 110 0.0000 4.606568 125.3511 + 111 0.0000 4.679302 127.3303 + 112 0.0000 4.703209 127.9808 + 113 0.0000 4.794860 130.4748 + 114 0.0000 4.917335 133.8075 + 115 0.0000 4.999403 136.0407 + 116 0.0000 5.132533 139.6633 + 117 0.0000 5.132917 139.6738 + 118 0.0000 5.173483 140.7776 + 119 0.0000 5.270514 143.4180 + 120 0.0000 5.377239 146.3221 + 121 0.0000 5.422680 147.5586 + 122 0.0000 5.501214 149.6956 + 123 0.0000 5.528562 150.4398 + 124 0.0000 5.595880 152.2716 + 125 0.0000 5.605554 152.5349 + 126 0.0000 5.643012 153.5542 + 127 0.0000 5.676766 154.4727 + 128 0.0000 5.692084 154.8895 + 129 0.0000 5.769434 156.9943 + 130 0.0000 5.922394 161.1565 + 131 0.0000 6.077834 165.3863 + 132 0.0000 6.211198 169.0153 + 133 0.0000 6.238781 169.7659 + 134 0.0000 6.258175 170.2936 + 135 0.0000 6.685201 181.9136 + 136 0.0000 6.710299 182.5965 + 137 0.0000 6.888827 187.4545 + 138 0.0000 6.926696 188.4850 + 139 0.0000 7.290268 198.3783 + 140 0.0000 7.340114 199.7346 + 141 0.0000 7.506804 204.2705 + 142 0.0000 7.546861 205.3605 + 143 0.0000 10.592702 288.2421 + 144 0.0000 13.557054 368.9062 + 145 0.0000 14.120029 384.2255 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.254625 + 1 C : 0.209940 + 2 O : -0.346656 + 3 H : 0.119932 + 4 H : 0.097108 + 5 H : 0.097109 + 6 H : 0.077193 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.238276 s : 3.238276 + pz : 0.990773 p : 2.952228 + px : 0.911833 + py : 1.049622 + dz2 : 0.011853 d : 0.059802 + dxz : 0.006953 + dyz : 0.011322 + dx2y2 : 0.019229 + dxy : 0.010445 + f0 : 0.000112 f : 0.004320 + f+1 : 0.000788 + f-1 : 0.001174 + f+2 : 0.000188 + f-2 : -0.000026 + f+3 : 0.001464 + f-3 : 0.000622 + 1 C s : 3.231278 s : 3.231278 + pz : 0.634990 p : 2.356049 + px : 0.871198 + py : 0.849861 + dz2 : 0.010564 d : 0.186162 + dxz : 0.030221 + dyz : 0.027789 + dx2y2 : 0.075647 + dxy : 0.041941 + f0 : 0.001924 f : 0.016571 + f+1 : 0.000835 + f-1 : 0.000584 + f+2 : 0.000712 + f-2 : 0.002472 + f+3 : 0.004323 + f-3 : 0.005723 + 2 O s : 3.758444 s : 3.758444 + pz : 1.319698 p : 4.549912 + px : 1.680505 + py : 1.549710 + dz2 : 0.003230 d : 0.035918 + dxz : 0.005116 + dyz : 0.008730 + dx2y2 : 0.007006 + dxy : 0.011836 + f0 : 0.000180 f : 0.002382 + f+1 : 0.000127 + f-1 : 0.000192 + f+2 : 0.000040 + f-2 : 0.000521 + f+3 : 0.000746 + f-3 : 0.000575 + 3 H s : 0.851332 s : 0.851332 + pz : 0.008273 p : 0.026429 + px : 0.007046 + py : 0.011110 + dz2 : 0.000196 d : 0.002308 + dxz : 0.000043 + dyz : 0.000638 + dx2y2 : 0.000652 + dxy : 0.000779 + 4 H s : 0.870363 s : 0.870363 + pz : 0.008989 p : 0.030170 + px : 0.011903 + py : 0.009278 + dz2 : 0.000618 d : 0.002360 + dxz : 0.000627 + dyz : 0.000527 + dx2y2 : 0.000346 + dxy : 0.000242 + 5 H s : 0.870362 s : 0.870362 + pz : 0.008989 p : 0.030170 + px : 0.011903 + py : 0.009278 + dz2 : 0.000618 d : 0.002360 + dxz : 0.000627 + dyz : 0.000527 + dx2y2 : 0.000346 + dxy : 0.000242 + 6 H s : 0.901813 s : 0.901813 + pz : 0.003992 p : 0.018692 + px : 0.009128 + py : 0.005573 + dz2 : 0.000182 d : 0.002302 + dxz : 0.000041 + dyz : 0.000313 + dx2y2 : 0.000713 + dxy : 0.001053 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.108628 + 1 C : -0.149363 + 2 O : 0.146365 + 3 H : -0.019254 + 4 H : -0.018627 + 5 H : -0.018626 + 6 H : -0.049125 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.663702 s : 2.663702 + pz : 0.978863 p : 2.916062 + px : 0.948957 + py : 0.988242 + dz2 : 0.051884 d : 0.282642 + dxz : 0.045258 + dyz : 0.045262 + dx2y2 : 0.080820 + dxy : 0.059419 + f0 : 0.001203 f : 0.028966 + f+1 : 0.005052 + f-1 : 0.005134 + f+2 : 0.002053 + f-2 : 0.003603 + f+3 : 0.006451 + f-3 : 0.005471 + 1 C s : 2.765979 s : 2.765979 + pz : 0.614918 p : 2.583811 + px : 0.986215 + py : 0.982679 + dz2 : 0.042182 d : 0.696750 + dxz : 0.093646 + dyz : 0.062004 + dx2y2 : 0.294867 + dxy : 0.204050 + f0 : 0.006395 f : 0.102823 + f+1 : 0.005572 + f-1 : 0.007030 + f+2 : 0.005175 + f-2 : 0.013932 + f+3 : 0.021238 + f-3 : 0.043480 + 2 O s : 3.380766 s : 3.380766 + pz : 1.233099 p : 4.398978 + px : 1.607096 + py : 1.558783 + dz2 : 0.007411 d : 0.068669 + dxz : 0.004614 + dyz : 0.007839 + dx2y2 : 0.023406 + dxy : 0.025400 + f0 : 0.000269 f : 0.005222 + f+1 : 0.000352 + f-1 : 0.000473 + f+2 : 0.000040 + f-2 : 0.000550 + f+3 : 0.001534 + f-3 : 0.002003 + 3 H s : 0.838151 s : 0.838151 + pz : 0.039246 p : 0.152078 + px : 0.040240 + py : 0.072591 + dz2 : 0.002390 d : 0.029024 + dxz : 0.000563 + dyz : 0.009004 + dx2y2 : 0.007965 + dxy : 0.009104 + 4 H s : 0.833548 s : 0.833548 + pz : 0.062072 p : 0.156280 + px : 0.045885 + py : 0.048324 + dz2 : 0.009087 d : 0.028799 + dxz : 0.006358 + dyz : 0.006578 + dx2y2 : 0.003947 + dxy : 0.002828 + 5 H s : 0.833547 s : 0.833547 + pz : 0.062072 p : 0.156280 + px : 0.045884 + py : 0.048324 + dz2 : 0.009087 d : 0.028799 + dxz : 0.006358 + dyz : 0.006578 + dx2y2 : 0.003947 + dxy : 0.002828 + 6 H s : 0.887312 s : 0.887312 + pz : 0.021194 p : 0.137477 + px : 0.038757 + py : 0.077526 + dz2 : 0.002561 d : 0.024336 + dxz : 0.000437 + dyz : 0.004512 + dx2y2 : 0.008328 + dxy : 0.008498 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.2546 6.0000 -0.2546 3.7716 3.7716 -0.0000 + 1 C 5.7901 6.0000 0.2099 3.9898 3.9898 -0.0000 + 2 O 8.3467 8.0000 -0.3467 2.1126 2.1126 0.0000 + 3 H 0.8801 1.0000 0.1199 0.9936 0.9936 -0.0000 + 4 H 0.9029 1.0000 0.0971 0.9851 0.9851 -0.0000 + 5 H 0.9029 1.0000 0.0971 0.9851 0.9851 -0.0000 + 6 H 0.9228 1.0000 0.0772 0.9621 0.9621 -0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 0.9299 B( 0-C , 3-H ) : 0.9688 B( 0-C , 4-H ) : 0.9636 +B( 0-C , 5-H ) : 0.9636 B( 1-C , 2-O ) : 2.0872 B( 1-C , 6-H ) : 0.9580 + + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 4 sec + +Total time .... 4.209 sec +Sum of individual times .... 3.997 sec ( 95.0%) + +Fock matrix formation .... 3.947 sec ( 93.8%) +Diagonalization .... 0.007 sec ( 0.2%) +Density matrix formation .... 0.002 sec ( 0.0%) +Population analysis .... 0.008 sec ( 0.2%) +Initial guess .... 0.006 sec ( 0.1%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.004 sec ( 0.1%) +DIIS solution .... 0.003 sec ( 0.1%) +SOSCF solution .... 0.025 sec ( 0.6%) + +Maximum memory used throughout the entire SCF-calculation: 229.3 MB + + + ************************************************************ + * Program running with 4 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA MP2 +------------------------------------------------------------------------------ + +MP2 will be done in the AO integral direct mode +The Q1-step will be done using symmetric double matrices +Dimension of the basis ... 146 +Memory devoted for MP2 ... 3000 MB +Memory needed for all in one shot ... 37 MB +Number of MOs that can be treated together... 249 +MP2 density construction ... relaxed +The MP2 gradient is requested => amplitudes will be stored on disk +Total number of MOs ... 12 +Number of MOs treated per batch ... 3 +Number of batches necessary ... 1 +OPERATORS 0/ 0 PASS 0 +----------------------------------------------- + MP2 CORRELATION ENERGY : -0.611701808 Eh +----------------------------------------------- + + +--------------------- +MP2 DENSITY FORMATION +--------------------- + +Completing the external part of the density ... done +Storing the unrelaxed density ... done + +Calculating G(D) ... done +Completing the Lagrangian ... done +Solving the Z-vector equations ... + +------------------------------------------------------------------------------ + ORCA CP-SCF CALCULATION +------------------------------------------------------------------------------ + +Input orbitals are from ... aiida.gbw +Input Perturbation ... aiida.pin.tmp +Wavefunction output ... aiida.pout.tmp +Perturbation mode ... Real perturbation (singlet) +Solver ... POPLE +Max. number of iterations ... 128 +Convergence tolerance ... 1.000e-04 +Integral handling ... Direct +Number of perturbations ... 1 +Number of operators ... 1 +Orbital ranges used for CP-SCF: + Operator 0: Orbitals 0... 11 to 12...145 +Variables per perturbation ... 1608 +Memory available ... 1015.4 MB +Memory needed per perturbation ... 1.3 MB +Perturbations treated per batch... 1 +Number of batches ... 1 + CP-SCF ITERATION 0: 6.1624e-02 ( 1.3 sec) + CP-SCF ITERATION 1: 1.7499e-02 ( 1.3 sec) + CP-SCF ITERATION 2: 7.0464e-03 ( 1.4 sec) + CP-SCF ITERATION 3: 1.8396e-03 ( 1.4 sec) + CP-SCF ITERATION 4: 6.2101e-04 ( 1.4 sec) + CP-SCF ITERATION 5: 2.0059e-04 ( 1.4 sec) + CP-SCF ITERATION 6: 4.8193e-05 ( 1.4 sec) + *** THE CP-SCF HAS CONVERGED *** + ... done +Finalizing the relaxed density ... done +Transforming P to the AO basis ... done +Storing the relaxed density ... done + +------------------------------------ +ENERGY WEIGHTED DENSITY FINALIZATION +------------------------------------ + +Gathering the parts of the W-matrix ... done +Forming the Z-density ... done +Transforming Z to the AO basis ... done +Calculating G(Z) ... done +Finalizing the W-matrix ... done +Transforming W to the AO basis and storing ... done + + ********************************************* + * UNRELAXED MP2 DENSITY POPULATION ANALYSIS * + ********************************************* + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... aiida.pmp2ur +BaseName (.gbw .S,...) ... aiida + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.257568 + 1 C : 0.187010 + 2 O : -0.323506 + 3 H : 0.120532 + 4 H : 0.098362 + 5 H : 0.098363 + 6 H : 0.076807 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.232712 s : 3.232712 + pz : 0.984780 p : 2.933646 + px : 0.905904 + py : 1.042962 + dz2 : 0.016311 d : 0.083183 + dxz : 0.012515 + dyz : 0.015903 + dx2y2 : 0.022803 + dxy : 0.015651 + f0 : 0.000665 f : 0.008027 + f+1 : 0.001291 + f-1 : 0.001622 + f+2 : 0.000791 + f-2 : 0.000489 + f+3 : 0.001956 + f-3 : 0.001213 + 1 C s : 3.227388 s : 3.227388 + pz : 0.647104 p : 2.364725 + px : 0.868842 + py : 0.848779 + dz2 : 0.013821 d : 0.201064 + dxz : 0.033340 + dyz : 0.030272 + dx2y2 : 0.078972 + dxy : 0.044659 + f0 : 0.002140 f : 0.019813 + f+1 : 0.001184 + f-1 : 0.000901 + f+2 : 0.001313 + f-2 : 0.002778 + f+3 : 0.005040 + f-3 : 0.006457 + 2 O s : 3.751938 s : 3.751938 + pz : 1.303699 p : 4.504967 + px : 1.665235 + py : 1.536034 + dz2 : 0.008186 d : 0.061573 + dxz : 0.010259 + dyz : 0.013607 + dx2y2 : 0.012540 + dxy : 0.016981 + f0 : 0.000528 f : 0.005028 + f+1 : 0.000477 + f-1 : 0.000552 + f+2 : 0.000421 + f-2 : 0.000887 + f+3 : 0.001163 + f-3 : 0.001000 + 3 H s : 0.847189 s : 0.847189 + pz : 0.009722 p : 0.029409 + px : 0.008544 + py : 0.011143 + dz2 : 0.000291 d : 0.002869 + dxz : 0.000134 + dyz : 0.000764 + dx2y2 : 0.000775 + dxy : 0.000904 + 4 H s : 0.865547 s : 0.865547 + pz : 0.009432 p : 0.033163 + px : 0.013308 + py : 0.010423 + dz2 : 0.000741 d : 0.002928 + dxz : 0.000749 + dyz : 0.000648 + dx2y2 : 0.000442 + dxy : 0.000348 + 5 H s : 0.865546 s : 0.865546 + pz : 0.009432 p : 0.033163 + px : 0.013308 + py : 0.010423 + dz2 : 0.000741 d : 0.002928 + dxz : 0.000749 + dyz : 0.000648 + dx2y2 : 0.000442 + dxy : 0.000348 + 6 H s : 0.897772 s : 0.897772 + pz : 0.005890 p : 0.022497 + px : 0.010395 + py : 0.006212 + dz2 : 0.000275 d : 0.002924 + dxz : 0.000138 + dyz : 0.000484 + dx2y2 : 0.000852 + dxy : 0.001175 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.107404 + 1 C : -0.159726 + 2 O : 0.162049 + 3 H : -0.019771 + 4 H : -0.019124 + 5 H : -0.019123 + 6 H : -0.051708 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.660835 s : 2.660835 + pz : 0.970488 p : 2.891501 + px : 0.940844 + py : 0.980170 + dz2 : 0.056421 d : 0.306215 + dxz : 0.051088 + dyz : 0.049717 + dx2y2 : 0.085176 + dxy : 0.063813 + f0 : 0.001877 f : 0.034044 + f+1 : 0.005798 + f-1 : 0.005839 + f+2 : 0.002817 + f-2 : 0.004213 + f+3 : 0.007274 + f-3 : 0.006227 + 1 C s : 2.763049 s : 2.763049 + pz : 0.623289 p : 2.580769 + px : 0.979977 + py : 0.977503 + dz2 : 0.046698 d : 0.707716 + dxz : 0.095355 + dyz : 0.063603 + dx2y2 : 0.295524 + dxy : 0.206535 + f0 : 0.007024 f : 0.108193 + f+1 : 0.006309 + f-1 : 0.007728 + f+2 : 0.005910 + f-2 : 0.014334 + f+3 : 0.022979 + f-3 : 0.043909 + 2 O s : 3.375483 s : 3.375483 + pz : 1.218615 p : 4.356521 + px : 1.592890 + py : 1.545016 + dz2 : 0.012765 d : 0.097519 + dxz : 0.010247 + dyz : 0.013591 + dx2y2 : 0.029078 + dxy : 0.031838 + f0 : 0.000695 f : 0.008428 + f+1 : 0.000742 + f-1 : 0.000900 + f+2 : 0.000434 + f-2 : 0.001031 + f+3 : 0.002102 + f-3 : 0.002523 + 3 H s : 0.830971 s : 0.830971 + pz : 0.040694 p : 0.158278 + px : 0.041998 + py : 0.075586 + dz2 : 0.002682 d : 0.030523 + dxz : 0.000711 + dyz : 0.009204 + dx2y2 : 0.008437 + dxy : 0.009489 + 4 H s : 0.826238 s : 0.826238 + pz : 0.064646 p : 0.162614 + px : 0.047742 + py : 0.050226 + dz2 : 0.009393 d : 0.030272 + dxz : 0.006714 + dyz : 0.007011 + dx2y2 : 0.004099 + dxy : 0.003055 + 5 H s : 0.826238 s : 0.826238 + pz : 0.064646 p : 0.162614 + px : 0.047742 + py : 0.050226 + dz2 : 0.009393 d : 0.030272 + dxz : 0.006714 + dyz : 0.007011 + dx2y2 : 0.004099 + dxy : 0.003055 + 6 H s : 0.880218 s : 0.880218 + pz : 0.023610 p : 0.145375 + px : 0.040626 + py : 0.081140 + dz2 : 0.002844 d : 0.026114 + dxz : 0.000613 + dyz : 0.004938 + dx2y2 : 0.008789 + dxy : 0.008930 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.2576 6.0000 -0.2576 3.8777 3.5942 0.2834 + 1 C 5.8130 6.0000 0.1870 4.0752 3.7430 0.3322 + 2 O 8.3235 8.0000 -0.3235 2.4020 1.9528 0.4492 + 3 H 0.8795 1.0000 0.1205 1.0046 0.9505 0.0541 + 4 H 0.9016 1.0000 0.0984 0.9961 0.9399 0.0562 + 5 H 0.9016 1.0000 0.0984 0.9961 0.9399 0.0562 + 6 H 0.9232 1.0000 0.0768 0.9756 0.9180 0.0576 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 0.8780 B( 0-C , 3-H ) : 0.9284 B( 0-C , 4-H ) : 0.9224 +B( 0-C , 5-H ) : 0.9224 B( 1-C , 2-O ) : 1.9355 B( 1-C , 6-H ) : 0.9185 + + + + ******************************************* + * RELAXED MP2 DENSITY POPULATION ANALYSIS * + ******************************************* + +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... aiida.pmp2re +BaseName (.gbw .S,...) ... aiida + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 C : -0.339793 + 1 C : 0.106884 + 2 O : -0.229806 + 3 H : 0.136182 + 4 H : 0.125397 + 5 H : 0.125398 + 6 H : 0.075738 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 C s : 3.250192 s : 3.250192 + pz : 1.011595 p : 3.007026 + px : 0.930236 + py : 1.065195 + dz2 : 0.014403 d : 0.074745 + dxz : 0.012833 + dyz : 0.014472 + dx2y2 : 0.017782 + dxy : 0.015256 + f0 : 0.000693 f : 0.007830 + f+1 : 0.001220 + f-1 : 0.001524 + f+2 : 0.000842 + f-2 : 0.000515 + f+3 : 0.001795 + f-3 : 0.001242 + 1 C s : 3.246228 s : 3.246228 + pz : 0.718642 p : 2.449876 + px : 0.876986 + py : 0.854248 + dz2 : 0.014200 d : 0.179101 + dxz : 0.029371 + dyz : 0.023167 + dx2y2 : 0.070056 + dxy : 0.042307 + f0 : 0.001820 f : 0.017912 + f+1 : 0.001113 + f-1 : 0.000868 + f+2 : 0.001249 + f-2 : 0.002325 + f+3 : 0.004594 + f-3 : 0.005943 + 2 O s : 3.738324 s : 3.738324 + pz : 1.251571 p : 4.426808 + px : 1.644167 + py : 1.531069 + dz2 : 0.008204 d : 0.059707 + dxz : 0.009630 + dyz : 0.012523 + dx2y2 : 0.013345 + dxy : 0.016005 + f0 : 0.000497 f : 0.004967 + f+1 : 0.000468 + f-1 : 0.000537 + f+2 : 0.000421 + f-2 : 0.000885 + f+3 : 0.001131 + f-3 : 0.001029 + 3 H s : 0.832678 s : 0.832678 + pz : 0.010466 p : 0.028310 + px : 0.008850 + py : 0.008994 + dz2 : 0.000268 d : 0.002830 + dxz : 0.000142 + dyz : 0.000775 + dx2y2 : 0.000760 + dxy : 0.000886 + 4 H s : 0.839369 s : 0.839369 + pz : 0.008549 p : 0.032327 + px : 0.013257 + py : 0.010521 + dz2 : 0.000759 d : 0.002907 + dxz : 0.000726 + dyz : 0.000627 + dx2y2 : 0.000446 + dxy : 0.000349 + 5 H s : 0.839368 s : 0.839368 + pz : 0.008549 p : 0.032327 + px : 0.013257 + py : 0.010521 + dz2 : 0.000759 d : 0.002907 + dxz : 0.000726 + dyz : 0.000627 + dx2y2 : 0.000446 + dxy : 0.000349 + 6 H s : 0.900929 s : 0.900929 + pz : 0.006726 p : 0.020385 + px : 0.010361 + py : 0.003298 + dz2 : 0.000266 d : 0.002948 + dxz : 0.000147 + dyz : 0.000531 + dx2y2 : 0.000853 + dxy : 0.001151 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 C : 0.086676 + 1 C : -0.195364 + 2 O : 0.218111 + 3 H : -0.019433 + 4 H : -0.015097 + 5 H : -0.015096 + 6 H : -0.059798 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 C s : 2.665541 s : 2.665541 + pz : 0.979039 p : 2.920452 + px : 0.952878 + py : 0.988535 + dz2 : 0.052643 d : 0.293288 + dxz : 0.052884 + dyz : 0.045647 + dx2y2 : 0.079065 + dxy : 0.063049 + f0 : 0.002063 f : 0.034043 + f+1 : 0.005703 + f-1 : 0.005724 + f+2 : 0.003138 + f-2 : 0.004166 + f+3 : 0.006976 + f-3 : 0.006273 + 1 C s : 2.767068 s : 2.767068 + pz : 0.675112 p : 2.628228 + px : 0.976662 + py : 0.976454 + dz2 : 0.046522 d : 0.696407 + dxz : 0.090718 + dyz : 0.053469 + dx2y2 : 0.298716 + dxy : 0.206981 + f0 : 0.006140 f : 0.103662 + f+1 : 0.006256 + f-1 : 0.007807 + f+2 : 0.005892 + f-2 : 0.013345 + f+3 : 0.022380 + f-3 : 0.041842 + 2 O s : 3.376755 s : 3.376755 + pz : 1.181369 p : 4.298944 + px : 1.578833 + py : 1.538742 + dz2 : 0.012819 d : 0.097635 + dxz : 0.010375 + dyz : 0.013777 + dx2y2 : 0.029697 + dxy : 0.030968 + f0 : 0.000735 f : 0.008555 + f+1 : 0.000742 + f-1 : 0.000895 + f+2 : 0.000441 + f-2 : 0.001125 + f+3 : 0.002087 + f-3 : 0.002531 + 3 H s : 0.826371 s : 0.826371 + pz : 0.042177 p : 0.161865 + px : 0.044237 + py : 0.075452 + dz2 : 0.002752 d : 0.031197 + dxz : 0.000756 + dyz : 0.009307 + dx2y2 : 0.008607 + dxy : 0.009775 + 4 H s : 0.817620 s : 0.817620 + pz : 0.065033 p : 0.166560 + px : 0.050134 + py : 0.051393 + dz2 : 0.009502 d : 0.030917 + dxz : 0.006954 + dyz : 0.007206 + dx2y2 : 0.004078 + dxy : 0.003176 + 5 H s : 0.817620 s : 0.817620 + pz : 0.065033 p : 0.166560 + px : 0.050134 + py : 0.051393 + dz2 : 0.009502 d : 0.030917 + dxz : 0.006954 + dyz : 0.007206 + dx2y2 : 0.004078 + dxy : 0.003176 + 6 H s : 0.880650 s : 0.880650 + pz : 0.026843 p : 0.151890 + px : 0.041313 + py : 0.083735 + dz2 : 0.002929 d : 0.027258 + dxz : 0.000748 + dyz : 0.005620 + dx2y2 : 0.009045 + dxy : 0.008917 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.3398 6.0000 -0.3398 3.8354 3.5528 0.2826 + 1 C 5.8931 6.0000 0.1069 4.1509 3.8294 0.3215 + 2 O 8.2298 8.0000 -0.2298 2.5219 2.0869 0.4350 + 3 H 0.8638 1.0000 0.1362 1.0064 0.9537 0.0528 + 4 H 0.8746 1.0000 0.1254 0.9923 0.9374 0.0549 + 5 H 0.8746 1.0000 0.1254 0.9923 0.9374 0.0549 + 6 H 0.9243 1.0000 0.0757 0.9674 0.9119 0.0554 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 0.8768 B( 0-C , 3-H ) : 0.9176 B( 0-C , 4-H ) : 0.9108 +B( 0-C , 5-H ) : 0.9108 B( 1-C , 2-O ) : 2.0434 B( 1-C , 6-H ) : 0.8915 + + + +---------------------------------- +MP2 DERIVATIVE INTEGRAL GENERATION +---------------------------------- + + +Input Wavefunction Amplitudes ... aiida.mp2tsaa.tmp +Input Correlated Electron Density ... aiida.pmp2re +Input Energy Weighted Density ... aiida.wmp2.tmp +Input SCF Electron Density ... aiida.scfp + +One-Electron Terms ... + ... One-Electron Terms done +Prescreening matrices ... done + +Batch handling in the gradient evaluation: +Memory available ... 3000.0 MB +Memory per occupied orbital in Q2 ... 2.0 MB +Memory per occupied orbital in Q3 ... 0.1 MB +Total memory requirement per |i> ... 2.0 MB +Max. Number of orbitals possible ... 1495 +Number of orbitals treated per batch ... 12 +Number of batches to be done ... 1 +Batch 0: i= 0 ... 11 + +--------------------------------------- +MP2 TOTAL ENERGY: -153.586293011 Eh +--------------------------------------- + +The final MP2 gradient + 0: 0.00000296 -0.00006036 -0.00000166 + 1: -0.00007732 0.00004676 0.00000531 + 2: 0.00005244 0.00002285 -0.00000176 + 3: 0.00004930 0.00004443 -0.00000005 + 4: -0.00003208 -0.00002013 -0.00001506 + 5: -0.00003276 -0.00002012 0.00001507 + 6: 0.00003747 -0.00001343 -0.00000185 + +----------------------------------- +NORM OF THE MP2 GRADIENT: 0.000156 +----------------------------------- + +Maximum memory used throughout the entire MP2-calculation: 141.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -153.586293010707 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... aiida.gbw +Electron density ... aiida.scfp +The origin for moment calculation is the CENTER OF MASS = (12.508752, 12.056086 11.136368) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 2.95877 1.17996 0.00002 +Nuclear contribution : -3.85237 -2.06019 -0.00001 + ----------------------------------------- +Total Dipole Moment : -0.89360 -0.88023 0.00001 + ----------------------------------------- +Magnitude (a.u.) : 1.25432 +Magnitude (Debye) : 3.18824 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 1.920611 0.341354 0.306034 +Rotational constants in MHz : 57578.467006 10233.547290 9174.674717 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -1.143326 0.515881 -0.000001 +x,y,z [Debye]: -2.906104 1.311265 -0.000002 + + + + *** MP2 UNRELAXED DENSITY *** + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... aiida.gbw +Electron density ... aiida.pmp2ur +The origin for moment calculation is the CENTER OF MASS = (12.508752, 12.056086 11.136368) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 2.98942 1.22153 0.00002 +Nuclear contribution : -3.85237 -2.06019 -0.00001 + ----------------------------------------- +Total Dipole Moment : -0.86295 -0.83865 0.00001 + ----------------------------------------- +Magnitude (a.u.) : 1.20334 +Magnitude (Debye) : 3.05865 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 1.920611 0.341354 0.306034 +Rotational constants in MHz : 57578.467006 10233.547290 9174.674717 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -1.100165 0.487507 -0.000001 +x,y,z [Debye]: -2.796398 1.239145 -0.000004 + + + + *** MP2 RELAXED DENSITY *** + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... aiida.gbw +Electron density ... aiida.pmp2re +The origin for moment calculation is the CENTER OF MASS = (12.508752, 12.056086 11.136368) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: 3.09938 1.35082 0.00002 +Nuclear contribution : -3.85237 -2.06019 -0.00001 + ----------------------------------------- +Total Dipole Moment : -0.75299 -0.70937 0.00000 + ----------------------------------------- +Magnitude (a.u.) : 1.03451 +Magnitude (Debye) : 2.62951 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 1.920611 0.341354 0.306034 +Rotational constants in MHz : 57578.467006 10233.547290 9174.674717 + + Dipole components along the rotational axes: +x,y,z [a.u.] : -0.952208 0.404358 -0.000002 +x,y,z [Debye]: -2.420321 1.027795 -0.000005 + + +------------------------------------------------------------------------------ + ORCA MP2 H E S S I A N CALCULATION +------------------------------------------------------------------------------ + +Calculating analytic MP2 second derivatives ... (>aiida.last_mp2) done + +----------------------- +VIBRATIONAL FREQUENCIES +----------------------- + +Scaling factor for frequencies = 1.000000000 (already applied!) + + 0: 0.00 cm**-1 + 1: 0.00 cm**-1 + 2: 0.00 cm**-1 + 3: 0.00 cm**-1 + 4: 0.00 cm**-1 + 5: 0.00 cm**-1 + 6: 170.67 cm**-1 + 7: 510.72 cm**-1 + 8: 792.82 cm**-1 + 9: 912.59 cm**-1 + 10: 1149.76 cm**-1 + 11: 1151.25 cm**-1 + 12: 1394.77 cm**-1 + 13: 1452.57 cm**-1 + 14: 1486.77 cm**-1 + 15: 1500.51 cm**-1 + 16: 1794.14 cm**-1 + 17: 2970.31 cm**-1 + 18: 3093.04 cm**-1 + 19: 3159.96 cm**-1 + 20: 3207.61 cm**-1 + + +------------ +NORMAL MODES +------------ + +These modes are the Cartesian displacements weighted by the diagonal matrix +M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom +Thus, these vectors are normalized but *not* orthogonal + + 0 1 2 3 4 5 + 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 + 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 7 8 9 10 11 + 0 0.000000 0.145123 -0.000001 0.218258 -0.091745 -0.000093 + 1 -0.000000 0.074582 0.000000 0.104264 0.171159 0.000171 + 2 0.003693 -0.000001 0.074335 0.000001 -0.000167 0.136874 + 3 0.000000 0.082527 0.000001 -0.130503 0.198650 0.000198 + 4 -0.000002 -0.189036 0.000000 0.030138 -0.146589 -0.000148 + 5 -0.109651 0.000004 0.059727 -0.000003 0.000263 -0.217089 + 6 -0.000000 -0.217433 0.000001 -0.095468 -0.047456 -0.000046 + 7 0.000001 0.036541 -0.000000 -0.063369 0.021190 0.000022 + 8 0.082790 -0.000002 -0.027266 0.000001 -0.000056 0.046305 + 9 0.000007 0.710047 -0.000004 -0.251773 -0.843832 -0.000841 + 10 0.000001 0.256006 -0.000002 -0.060352 -0.074530 -0.000074 + 11 -0.431793 -0.000002 -0.283558 -0.000004 0.000347 -0.291815 + 12 0.147804 -0.123532 -0.498220 0.544617 0.068363 -0.388329 + 13 0.456980 0.312955 0.043597 -0.227842 -0.196498 -0.077023 + 14 0.344752 0.017286 -0.135217 -0.048471 -0.128978 -0.101793 + 15 -0.147813 -0.123516 0.498227 0.544615 0.067417 0.388463 + 16 -0.456977 0.312954 -0.043602 -0.227843 -0.196686 0.076631 + 17 0.344751 -0.017297 -0.135210 0.048478 0.129229 -0.101529 + 18 0.000001 0.275493 -0.000007 -0.367846 0.187423 0.000196 + 19 0.000002 -0.098091 0.000006 -0.079644 -0.161399 -0.000171 + 20 -0.309197 0.000002 -0.610686 0.000001 -0.000860 0.716002 + 12 13 14 15 16 17 + 0 -0.161209 -0.029312 -0.015542 0.000001 -0.052146 -0.000041 + 1 0.019466 -0.035070 0.048855 -0.000001 -0.032702 0.003856 + 2 -0.000001 -0.000001 -0.000001 -0.051880 -0.000001 -0.000000 + 3 0.020290 0.067358 -0.013285 0.000000 0.447873 0.036403 + 4 -0.014008 -0.044873 -0.010361 -0.000000 0.486182 -0.074547 + 5 0.000000 0.000001 -0.000000 -0.027950 -0.000008 -0.000001 + 6 -0.001492 0.013026 0.019968 -0.000000 -0.263493 -0.001399 + 7 -0.006745 0.080305 0.024879 -0.000000 -0.338067 -0.001065 + 8 0.000000 -0.000000 -0.000000 0.002842 0.000006 -0.000000 + 9 0.422837 0.101328 0.405557 -0.000015 0.260883 0.002235 + 10 0.200221 0.009248 0.167867 -0.000004 0.090075 -0.014798 + 11 0.000002 -0.000002 0.000021 0.717881 0.000002 -0.000000 + 12 0.542769 0.048397 -0.148996 -0.300928 -0.168235 -0.005201 + 13 -0.104136 0.062359 -0.493082 0.379425 -0.088354 -0.017918 + 14 0.226826 0.093499 -0.363959 0.055366 -0.087600 0.031665 + 15 0.542769 0.048397 -0.148984 0.300936 -0.168234 -0.005200 + 16 -0.104137 0.062359 -0.493100 -0.379399 -0.088356 -0.017919 + 17 -0.226818 -0.093499 0.363960 0.055352 0.087598 -0.031665 + 18 0.194448 -0.858209 -0.081021 0.000002 -0.457599 -0.402901 + 19 0.050058 -0.455982 -0.035243 -0.000001 0.048928 0.909860 + 20 0.000000 0.000006 0.000003 0.077523 0.000001 0.000013 + 18 19 20 + 0 -0.048822 -0.000001 0.005571 + 1 -0.014130 0.000000 -0.092853 + 2 -0.000001 0.090855 0.000000 + 3 0.002973 -0.000000 0.000090 + 4 -0.003215 -0.000000 -0.004543 + 5 0.000000 0.001050 -0.000000 + 6 0.000125 0.000000 0.000317 + 7 0.000381 0.000000 0.000810 + 8 -0.000000 0.000198 -0.000000 + 9 0.126343 0.000000 -0.273777 + 10 -0.422147 -0.000001 0.856001 + 11 0.000001 0.018643 -0.000002 + 12 0.218271 0.258035 0.108645 + 13 0.295996 0.342990 0.130086 + 14 -0.515471 -0.558100 -0.249934 + 15 0.218265 -0.258027 0.108642 + 16 0.295999 -0.342990 0.130085 + 17 0.515475 -0.558100 0.249934 + 18 -0.018544 0.000000 -0.016002 + 19 0.030786 -0.000000 0.031507 + 20 0.000000 -0.000705 0.000001 + + +----------- +IR SPECTRUM +----------- + + Mode freq eps Int T**2 TX TY TZ + cm**-1 L/(mol*cm) km/mol a.u. +---------------------------------------------------------------------------- + 6: 170.67 0.000166 0.84 0.000303 ( 0.000001 0.000002 -0.017401) + 7: 510.72 0.002580 13.04 0.001577 ( 0.036772 -0.014983 0.000000) + 8: 792.82 0.000207 1.04 0.000081 (-0.000000 0.000001 -0.009016) + 9: 912.59 0.001368 6.91 0.000468 (-0.021600 0.001115 0.000000) + 10: 1149.76 0.004276 21.61 0.001161 ( 0.032212 -0.011089 0.000002) + 11: 1151.25 0.000008 0.04 0.000002 ( 0.000035 -0.000013 -0.001495) + 12: 1394.77 0.004866 24.59 0.001089 ( 0.032906 0.002415 0.000000) + 13: 1452.57 0.001578 7.97 0.000339 ( 0.017057 -0.006933 0.000000) + 14: 1486.77 0.004104 20.74 0.000861 (-0.011334 -0.027072 0.000001) + 15: 1500.51 0.001941 9.81 0.000404 (-0.000000 0.000001 0.020092) + 16: 1794.14 0.023570 119.11 0.004100 ( 0.049433 0.040694 0.000000) + 17: 2970.31 0.022252 112.45 0.002338 ( 0.020524 -0.043779 0.000000) + 18: 3093.04 0.000345 1.74 0.000035 (-0.003488 -0.004758 0.000000) + 19: 3159.96 0.000820 4.15 0.000081 (-0.000000 -0.000000 0.009001) + 20: 3207.61 0.001015 5.13 0.000099 ( 0.004268 -0.008976 0.000000) + +* The epsilon (eps) is given for a Dirac delta lineshape. +** The dipole moment derivative (T) already includes vibrational overlap. + +The first frequency considered to be a vibration is 6 +The total number of vibrations considered is 15 + + +-------------------------- +THERMOCHEMISTRY AT 298.15K +-------------------------- + +Temperature ... 298.15 K +Pressure ... 1.00 atm +Total Mass ... 44.05 AMU + +Throughout the following assumptions are being made: + (1) The electronic state is orbitally nondegenerate + (2) There are no thermally accessible electronically excited states + (3) Hindered rotations indicated by low frequency modes are not + treated as such but are treated as vibrations and this may + cause some error + (4) All equations used are the standard statistical mechanics + equations for an ideal gas + (5) All vibrations are strictly harmonic + +freq. 170.67 E(vib) ... 0.38 +freq. 510.72 E(vib) ... 0.14 +freq. 792.82 E(vib) ... 0.05 +freq. 912.59 E(vib) ... 0.03 +freq. 1149.76 E(vib) ... 0.01 +freq. 1151.25 E(vib) ... 0.01 +freq. 1394.77 E(vib) ... 0.00 +freq. 1452.57 E(vib) ... 0.00 +freq. 1486.77 E(vib) ... 0.00 +freq. 1500.51 E(vib) ... 0.00 +freq. 1794.14 E(vib) ... 0.00 +freq. 2970.31 E(vib) ... 0.00 +freq. 3093.04 E(vib) ... 0.00 +freq. 3159.96 E(vib) ... 0.00 +freq. 3207.61 E(vib) ... 0.00 + +------------ +INNER ENERGY +------------ + +The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) + E(el) - is the total energy from the electronic structure calculation + = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) + E(ZPE) - the the zero temperature vibrational energy from the frequency calculation + E(vib) - the the finite temperature correction to E(ZPE) due to population + of excited vibrational states + E(rot) - is the rotational thermal energy + E(trans)- is the translational thermal energy + +Summary of contributions to the inner energy U: +Electronic energy ... -153.58629301 Eh +Zero point energy ... 0.05637896 Eh 35.38 kcal/mol +Thermal vibrational correction ... 0.00102243 Eh 0.64 kcal/mol +Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol +Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol +----------------------------------------------------------------------- +Total thermal energy -153.52605908 Eh + + +Summary of corrections to the electronic energy: +(perhaps to be used in another calculation) +Total thermal correction 0.00385497 Eh 2.42 kcal/mol +Non-thermal (ZPE) correction 0.05637896 Eh 35.38 kcal/mol +----------------------------------------------------------------------- +Total correction 0.06023393 Eh 37.80 kcal/mol + + +-------- +ENTHALPY +-------- + +The enthalpy is H = U + kB*T + kB is Boltzmann's constant +Total free energy ... -153.52605908 Eh +Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol +----------------------------------------------------------------------- +Total Enthalpy ... -153.52511487 Eh + + +Note: Rotational entropy computed according to Herzberg +Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 +Point Group: Cs, Symmetry Number: 1 +Rotational constants in cm-1: 1.920611 0.341354 0.306034 + +Vibrational entropy computed according to the QRRHO of S. Grimme +Chem.Eur.J. 2012 18 9955 + + +------- +ENTROPY +------- + +The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) + S(el) - electronic entropy + S(vib) - vibrational entropy + S(rot) - rotational entropy + S(trans)- translational entropy +The entropies will be listed as multiplied by the temperature to get +units of energy + +Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol +Vibrational entropy ... 0.00169050 Eh 1.06 kcal/mol +Rotational entropy ... 0.01026911 Eh 6.44 kcal/mol +Translational entropy ... 0.01771022 Eh 11.11 kcal/mol +----------------------------------------------------------------------- +Final entropy term ... 0.02966983 Eh 18.62 kcal/mol + +In case the symmetry of your molecule has not been determined correctly +or in case you have a reason to use a different symmetry number we print +out the resulting rotational entropy values for sn=1,12 : + -------------------------------------------------------- +| sn= 1 | S(rot)= 0.01026911 Eh 6.44 kcal/mol| +| sn= 2 | S(rot)= 0.00961465 Eh 6.03 kcal/mol| +| sn= 3 | S(rot)= 0.00923182 Eh 5.79 kcal/mol| +| sn= 4 | S(rot)= 0.00896019 Eh 5.62 kcal/mol| +| sn= 5 | S(rot)= 0.00874950 Eh 5.49 kcal/mol| +| sn= 6 | S(rot)= 0.00857736 Eh 5.38 kcal/mol| +| sn= 7 | S(rot)= 0.00843181 Eh 5.29 kcal/mol| +| sn= 8 | S(rot)= 0.00830574 Eh 5.21 kcal/mol| +| sn= 9 | S(rot)= 0.00819453 Eh 5.14 kcal/mol| +| sn=10 | S(rot)= 0.00809505 Eh 5.08 kcal/mol| +| sn=11 | S(rot)= 0.00800506 Eh 5.02 kcal/mol| +| sn=12 | S(rot)= 0.00792290 Eh 4.97 kcal/mol| + -------------------------------------------------------- + + +------------------- +GIBBS FREE ENERGY +------------------- + +The Gibbs free energy is G = H - T*S + +Total enthalpy ... -153.52511487 Eh +Total entropy correction ... -0.02966983 Eh -18.62 kcal/mol +----------------------------------------------------------------------- +Final Gibbs free energy ... -153.55478470 Eh + +For completeness - the Gibbs free energy minus the electronic energy +G-E(el) ... 0.03150831 Eh 19.77 kcal/mol + + +Timings for individual modules: + +Sum of individual times ... 942.269 sec (= 15.704 min) +GTO integral calculation ... 2.746 sec (= 0.046 min) 0.3 % +SCF iterations ... 40.501 sec (= 0.675 min) 4.3 % +MP2 module ... 141.018 sec (= 2.350 min) 15.0 % +Geometry relaxation ... 0.200 sec (= 0.003 min) 0.0 % +Analytical frequency calculation... 757.804 sec (= 12.630 min) 80.4 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 15 minutes 43 seconds 925 msec \ No newline at end of file diff --git a/pyproject.toml b/pyproject.toml index 601210e..614c7ea 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,10 +1,10 @@ [project] -name = "test-module" +name = "PyNEAppLES_Call" version = "0.1.0" description = "Add your description here" readme = "README.md" authors = [ - { name = "Hamish Ruthven", email = "hamishruthven@gmail.com" } + { name = "Hamish Ruthven", email = "nn22529@bristol.ac.uk" } ] requires-python = ">=3.13" dependencies = ['numpy', diff --git a/Module_call.py b/repsample_testcall.py similarity index 90% rename from Module_call.py rename to repsample_testcall.py index fbb1561..bdf6c95 100644 --- a/Module_call.py +++ b/repsample_testcall.py @@ -11,7 +11,7 @@ import numpy as np -import test_module.repre_sample_2D as rstd #import the GeomReduction class from the repre_sample_2D module within the test_module package +import rep_sampler_2d as rstd #import the GeomReduction class from the repre_sample_2D module within the test_module package MYGEOM = rstd.GeomReduction(500, 3, 20, 100, 1, 1, weighted=False, pdfcomp = "KLdiv", intweights=0, verbose=False) #create an instance of GeomReduction with specified parameters: 500 samples, 3 states, 20 representative molecules, 100 cycles, 1 core, 1 job, without weighting, using KL divergence for PDF comparison, no integer weights, and verbose off diff --git a/src_PyNEAppLES_Call/__init__.py b/src/pyneapples/__init__.py similarity index 100% rename from src_PyNEAppLES_Call/__init__.py rename to src/pyneapples/__init__.py diff --git a/src_PyNEAppLES_Call/repre_sample_2D.py b/src/pyneapples/rep_sampler_2d.py similarity index 100% rename from src_PyNEAppLES_Call/repre_sample_2D.py rename to src/pyneapples/rep_sampler_2d.py From 2dc6873cf5ad47a66c5b6cc6bf1de461179c2c30 Mon Sep 17 00:00:00 2001 From: Hamish Ruthven <151544419+hamruu@users.noreply.github.com> Date: Thu, 6 Mar 2025 12:46:08 +0000 Subject: [PATCH 15/43] Acetaldehyde implementation (#24) * Changed the toml and way the module was called. Made sure file structuring is clean * Delete acetaldehyde/acetaldehyde.json:Zone.Identifier Not necessary * Delete uv.lock Again, not necessary * Delete acetaldehyde.json There is already a copy in acetaldehyde folder * Implemented optional dev dependencies into the toml and rebased * Ignored uv.lock --------- Co-authored-by: Fel1-x <150053138+Fel1-x@users.noreply.github.com> --- .gitignore | 2 + acetaldehyde/acetaldehyde_source.json | 28002 ++++++++++++++++ ...eq_mp2_vtz (1).out => optfreq_mp2_vtz.out} | 0 pyproject.toml | 10 +- repsample_acetylcall.py | 47 + repsample_testcall.py | 2 +- 6 files changed, 28059 insertions(+), 4 deletions(-) create mode 100644 acetaldehyde/acetaldehyde_source.json rename acetaldehyde/{optfreq_mp2_vtz (1).out => optfreq_mp2_vtz.out} (100%) create mode 100644 repsample_acetylcall.py diff --git a/.gitignore b/.gitignore index 3e543f6..942e291 100644 --- a/.gitignore +++ b/.gitignore @@ -156,3 +156,5 @@ Thumbs.db # Common editor files *~ *.swp + +uv.lock 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[project.scripts] -test-module = "test_module:main" +rep_sampler_2D = "rep_sampler_2D:main" [build-system] requires = ["hatchling"] diff --git a/repsample_acetylcall.py b/repsample_acetylcall.py new file mode 100644 index 0000000..06fcc2d --- /dev/null +++ b/repsample_acetylcall.py @@ -0,0 +1,47 @@ +# /// script +# requires-python = ">=3.13" +# dependencies = [ +# "joblib", +# "matplotlib", +# "numpy", +# "scipy", +# ] +# /// +from tabnanny import verbose + +import numpy as np +import json + +from src.pyneapples import rep_sampler_2d as rstd #import the GeomReduction class from the repre_sample_2D module within the test_module package + +file_path = 'acetaldehyde/acetaldehyde_source.json' + +#Read the JSON file +with open(file_path, 'r') as json_file: + acetalydehyde = json.load(json_file) + +oscillator_strengths = [] +excitation_energies_cm = [] + +for entry in acetalydehyde: + for item in entry: + oscillator_strengths.append(item['oscillator_strengths']) + excitation_energies_cm.append(item['excitation_energies_cm']) + +oscillator_strengths_array = np.array(oscillator_strengths) +excitation_energies_cm_array = np.array(excitation_energies_cm) +excitation_energies_ev_array = excitation_energies_cm_array*(0.0001239841984) + +excitation_energies_help_array = excitation_energies_ev_array/27.211396 +tdpx = np.sqrt((3*oscillator_strengths_array)/(2*excitation_energies_help_array)) + +trans_dip_mom_y = np.zeros((2000,3)) +trans_dip_mom_z = np.zeros((2000,3)) + +MYGEOM = rstd.GeomReduction(2000, 3, 20, 1000, 8, 16, weighted=True, pdfcomp = "KLdiv", intweights=False, verbose=False, dim1=False) #create an instance of GeomReduction with specified parameters: 500 samples, 3 states, 20 representative molecules, 100 cycles, 1 core, 1 job, without weighting, using KL divergence for PDF comparison, no integer weights, and verbose off + +np.random.seed(42) #set the seed for reproducibility + + +MYGEOM.read_data_direct(excitation_energies_ev_array, tdpx, trans_dip_mom_y, trans_dip_mom_z) #directly feed the generated data into the GeomReduction instance +MYGEOM.reduce_geoms() #start the geometry reduction process to select representative geometries diff --git a/repsample_testcall.py b/repsample_testcall.py index bdf6c95..719562b 100644 --- a/repsample_testcall.py +++ b/repsample_testcall.py @@ -11,7 +11,7 @@ import numpy as np -import rep_sampler_2d as rstd #import the GeomReduction class from the repre_sample_2D module within the test_module package +from src.pyneapples import rep_sampler_2d as rstd #import the GeomReduction class from the repre_sample_2D module within the test_module package MYGEOM = rstd.GeomReduction(500, 3, 20, 100, 1, 1, weighted=False, pdfcomp = "KLdiv", intweights=0, verbose=False) #create an instance of GeomReduction with specified parameters: 500 samples, 3 states, 20 representative molecules, 100 cycles, 1 core, 1 job, without weighting, using KL divergence for PDF comparison, no integer weights, and verbose off From 24fa0a77e02fea68fa107339640f66dcc131b6b6 Mon Sep 17 00:00:00 2001 From: nickhardman3 <152222799+nickhardman3@users.noreply.github.com> Date: Fri, 7 Mar 2025 10:56:14 +0000 Subject: [PATCH 16/43] Pytesting (#25) * small pytest that checks the correct amount of configurations in the subset are made, and creates random transition dipole moment components * small pytest that checks the correct amount of configurations in the subset are made, and creates random transition dipole moment components. * moved pytest into tests file * Delete test_module_call.py --------- Co-authored-by: Fel1-x <150053138+Fel1-x@users.noreply.github.com> --- tests/test_module_call.py | 41 +++++++++++++++++++++++++++++++++++++++ 1 file changed, 41 insertions(+) create mode 100644 tests/test_module_call.py diff --git a/tests/test_module_call.py b/tests/test_module_call.py new file mode 100644 index 0000000..eb05263 --- /dev/null +++ b/tests/test_module_call.py @@ -0,0 +1,41 @@ +import numpy as np +import pytest +from src.pyneapples.rep_sampler_2d import GeomReduction + +@pytest.fixture +def geom_reduction_instance(): + np.random.seed(42) + gr = GeomReduction(500, 3, 20, 100, 1, 1, weighted=False, pdfcomp="KLdiv", intweights=0, verbose=False) + + excit_e = 2 + (np.random.rand(500, 3) - 0.5) * 4 + excit_e = np.clip(excit_e, 0, 4) + + trans_dip_mom_x = 10 + np.random.rand(500, 3) * 90 + trans_dip_mom_y = 10 + np.random.rand(500, 3) * 90 + trans_dip_mom_z = 10 + np.random.rand(500, 3) * 90 + + gr._trans_dip_mom_x = trans_dip_mom_x + gr._trans_dip_mom_y = trans_dip_mom_y + gr._trans_dip_mom_z = trans_dip_mom_z + + gr.read_data_direct(excit_e, trans_dip_mom_x, trans_dip_mom_y, trans_dip_mom_z) + return gr + +def test_reduction_count(geom_reduction_instance): + gr = geom_reduction_instance + gr.reduce_geoms() + reduced = gr.subsamples + expected_count = 20 + assert len(reduced) == expected_count, f"Expected {expected_count} reduced geometries, got {len(reduced)} " + +def test_transition_dipole_components_range(geom_reduction_instance): + gr = geom_reduction_instance + for comp, label in zip( + [gr._trans_dip_mom_x, gr._trans_dip_mom_y, gr._trans_dip_mom_z], + ['x', 'y', 'z'] + ): + min_val = comp.min() + max_val = comp.max() + assert min_val >= 10, f"Transition dipole moment component '{label}' has a minimum value {min_val} which is less than 10." + assert max_val <= 100, f"Transition dipole moment component '{label}' has a maximum value {max_val} which is greater than 100." + From 26f681899e4570776a1adc1ae2e0c08dd76ee1de Mon Sep 17 00:00:00 2001 From: Fel1-x <150053138+Fel1-x@users.noreply.github.com> Date: Fri, 7 Mar 2025 10:57:46 +0000 Subject: [PATCH 17/43] Added geometry subsample outputs (#26) --- acetaldehyde/subsamples/reduced_samples_1.xyz | 9 + .../subsamples/reduced_samples_10.xyz | 90 ++++ acetaldehyde/subsamples/reduced_samples_3.xyz | 27 ++ .../subsamples/reduced_samples_30.xyz | 270 +++++++++++ acetaldehyde/subsamples/reduced_samples_5.xyz | 45 ++ .../subsamples/reduced_samples_50.xyz | 450 ++++++++++++++++++ 6 files changed, 891 insertions(+) create mode 100644 acetaldehyde/subsamples/reduced_samples_1.xyz create mode 100644 acetaldehyde/subsamples/reduced_samples_10.xyz create mode 100644 acetaldehyde/subsamples/reduced_samples_3.xyz create mode 100644 acetaldehyde/subsamples/reduced_samples_30.xyz create mode 100644 acetaldehyde/subsamples/reduced_samples_5.xyz create mode 100644 acetaldehyde/subsamples/reduced_samples_50.xyz diff --git a/acetaldehyde/subsamples/reduced_samples_1.xyz b/acetaldehyde/subsamples/reduced_samples_1.xyz new file mode 100644 index 0000000..8363b9a --- /dev/null +++ b/acetaldehyde/subsamples/reduced_samples_1.xyz @@ -0,0 +1,9 @@ +7 +Properties=species:S:1:pos:R:3:masses:R:1 pbc="F F F" +C 5.38915910 6.08862264 5.88899784 12.01100000 +C 6.87095448 6.00668223 5.82169703 12.01100000 +O 7.61627439 7.02319618 5.92952577 15.99900000 +H 5.11844758 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<151544419+hamruu@users.noreply.github.com> Date: Fri, 7 Mar 2025 11:28:32 +0000 Subject: [PATCH 18/43] Added workflow to .github, namely ci.yml (#27) --- .github/ci.yml | 44 ++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 44 insertions(+) create mode 100644 .github/ci.yml diff --git a/.github/ci.yml b/.github/ci.yml new file mode 100644 index 0000000..06b384e --- /dev/null +++ b/.github/ci.yml @@ -0,0 +1,44 @@ +name: Test + +on: + pull_request: + push: + branches: + - main + +concurrency: + group: ${{ github.workflow }}-${{ github.ref }} + cancel-in-progress: true + +env: + FORCE_COLOR: 3 + +jobs: + test: + name: Python ${{ matrix.python-version }} on ${{ matrix.runs-on }} + runs-on: ${{ matrix.runs-on }} + strategy: + fail-fast: false + matrix: + python-version: ["3.9", "3.12"] + runs-on: [windows-latest, ubuntu-latest, macos-latest] + + steps: + - uses: actions/checkout@v4 + with: + fetch-depth: 0 + + - uses: actions/setup-python@v5 + with: + python-version: ${{ matrix.python-version }} + + - name: Install uv (Unix) + if: runner.os != 'Windows' + run: curl -LsSf https://astral.sh/uv/install.sh | sh + + - name: Install uv (Windows) + if: runner.os == 'Windows' + run: powershell -c "irm https://astral.sh/uv/install.ps1 | iex" + + - name: Install package + run: uv pip install --system "pyneapples[dev] @ ." 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6.99880524 5.72668740 1.00800000 +H 5.10113960 5.56375296 6.76161150 1.00800000 +H 5.13894227 5.54028514 4.87836781 1.00800000 +H 7.16936914 4.92112143 5.87602951 1.00800000 +7 +Properties=species:S:1:pos:R:3:masses:R:1 pbc="F F F" +C 5.40623550 6.10263092 5.89743067 12.01100000 +C 6.85454271 6.00061333 5.86211293 12.01100000 +O 7.61009681 7.01756833 5.91711230 15.99900000 +H 5.04230121 7.13802827 5.73820407 1.00800000 +H 4.92363093 5.68961081 6.94175038 1.00800000 +H 4.97321056 5.40712934 5.09084530 1.00800000 +H 7.34503153 4.96693361 5.73858724 1.00800000 From b23d46ee4caf8781caa930ac9db771c9c7c0329f Mon Sep 17 00:00:00 2001 From: nickhardman3 <152222799+nickhardman3@users.noreply.github.com> Date: Mon, 17 Mar 2025 18:56:12 +0000 Subject: [PATCH 20/43] added pytest to the ci file (#32) * added pytest to the ci file * added workflows file, moved ci.yml inside in order to automatically run * removed src. from calling function in the pytest * Delete .github/ci.yml duplicated file --- .github/{ => workflows}/ci.yml | 3 +++ tests/test_module_call.py | 2 +- 2 files changed, 4 insertions(+), 1 deletion(-) rename .github/{ => workflows}/ci.yml (95%) diff --git a/.github/ci.yml b/.github/workflows/ci.yml similarity index 95% rename from .github/ci.yml rename to .github/workflows/ci.yml index 06b384e..0351db3 100644 --- a/.github/ci.yml +++ b/.github/workflows/ci.yml @@ -42,3 +42,6 @@ jobs: - name: Install package run: uv pip install --system "pyneapples[dev] @ ." + + - name: Test package + run: pytest diff --git a/tests/test_module_call.py b/tests/test_module_call.py index eb05263..e02a27c 100644 --- a/tests/test_module_call.py +++ b/tests/test_module_call.py @@ -1,6 +1,6 @@ import numpy as np import pytest -from src.pyneapples.rep_sampler_2d import GeomReduction +from pyneapples.rep_sampler_2d import GeomReduction @pytest.fixture def geom_reduction_instance(): From bbc701c9c8fbbfa8a3d183b57c590c261c251207 Mon Sep 17 00:00:00 2001 From: nickhardman3 <152222799+nickhardman3@users.noreply.github.com> Date: Tue, 18 Mar 2025 12:02:58 +0000 Subject: [PATCH 21/43] Testing (#33) * added pytest to the ci file * added workflows file, moved ci.yml inside in order to automatically run * removed src. from calling function in the pytest * Delete .github/ci.yml duplicated file * tests for reduce geoms function and read data direct * Testing the github pytesting --- tests/test_module_call.py | 48 +++++++++++++++++++++++++++++++-------- 1 file changed, 39 insertions(+), 9 deletions(-) diff --git a/tests/test_module_call.py b/tests/test_module_call.py index e02a27c..2b8cbb0 100644 --- a/tests/test_module_call.py +++ b/tests/test_module_call.py @@ -1,41 +1,71 @@ +import os import numpy as np import pytest +import matplotlib.pyplot as plt from pyneapples.rep_sampler_2d import GeomReduction @pytest.fixture def geom_reduction_instance(): np.random.seed(42) gr = GeomReduction(500, 3, 20, 100, 1, 1, weighted=False, pdfcomp="KLdiv", intweights=0, verbose=False) - excit_e = 2 + (np.random.rand(500, 3) - 0.5) * 4 excit_e = np.clip(excit_e, 0, 4) - trans_dip_mom_x = 10 + np.random.rand(500, 3) * 90 trans_dip_mom_y = 10 + np.random.rand(500, 3) * 90 trans_dip_mom_z = 10 + np.random.rand(500, 3) * 90 - gr._trans_dip_mom_x = trans_dip_mom_x gr._trans_dip_mom_y = trans_dip_mom_y gr._trans_dip_mom_z = trans_dip_mom_z - gr.read_data_direct(excit_e, trans_dip_mom_x, trans_dip_mom_y, trans_dip_mom_z) return gr def test_reduction_count(geom_reduction_instance): gr = geom_reduction_instance - gr.reduce_geoms() + gr.reduce_geoms() reduced = gr.subsamples expected_count = 20 assert len(reduced) == expected_count, f"Expected {expected_count} reduced geometries, got {len(reduced)} " def test_transition_dipole_components_range(geom_reduction_instance): gr = geom_reduction_instance - for comp, label in zip( - [gr._trans_dip_mom_x, gr._trans_dip_mom_y, gr._trans_dip_mom_z], - ['x', 'y', 'z'] - ): + for comp, label in zip([gr._trans_dip_mom_x, gr._trans_dip_mom_y, gr._trans_dip_mom_z], ['x', 'y', 'z']): min_val = comp.min() max_val = comp.max() assert min_val >= 10, f"Transition dipole moment component '{label}' has a minimum value {min_val} which is less than 10." assert max_val <= 100, f"Transition dipole moment component '{label}' has a maximum value {max_val} which is greater than 100." +def test_read_data_direct_calculations(): + ns = 2 + nstates = 2 + gr = GeomReduction(ns, nstates, subset=1, cycles=1, ncores=1, njobs=1, weighted=False, pdfcomp="KLdiv", intweights=0, verbose=False) + excitation = np.array([[1.0, 2.0], [3.0, 4.0]]) + dip_x = np.array([[1.0, 0.0], [0.0, 1.0]]) + dip_y = np.array([[0.0, 1.0], [1.0, 0.0]]) + dip_z = np.array([[1.0, 1.0], [1.0, 1.0]]) + gr.read_data_direct(excitation, dip_x, dip_y, dip_z) + expected_trans = np.array([[2.0, 2.0], [2.0, 2.0]]) + np.testing.assert_allclose(gr.exc, excitation, err_msg="Excitation energies not set correctly.") + np.testing.assert_allclose(gr.trans, expected_trans, err_msg="Transition dipole moment processing failed.") + expected_weights = excitation * expected_trans + np.testing.assert_allclose(gr.weights, expected_weights, err_msg="Computed weights do not match expected values.") + expected_wnorms = np.sum(expected_weights, axis=0) / np.sum(expected_weights) + np.testing.assert_allclose(gr.wnorms, expected_wnorms, err_msg="Normalized weights are incorrect.") + +def test_reduce_geoms(monkeypatch): + ns = 20 + nstates = 1 + subset = 5 + cycles = 1 + gr = GeomReduction(ns, nstates, subset, cycles, ncores=1, njobs=1, weighted=False, pdfcomp="KLdiv", intweights=0, verbose=False) + np.random.seed(0) + excitation = np.random.rand(ns, nstates) * 4 + dip_x = np.random.rand(ns, nstates) * 90 + 10 + dip_y = np.random.rand(ns, nstates) * 90 + 10 + dip_z = np.random.rand(ns, nstates) * 90 + 10 + gr.read_data_direct(excitation, dip_x, dip_y, dip_z) + monkeypatch.setattr(os, "mkdir", lambda x: None) + monkeypatch.setattr(os, "chdir", lambda x: None) + monkeypatch.setattr(np, "savetxt", lambda *args, **kwargs: None) + monkeypatch.setattr(plt, "savefig", lambda *args, **kwargs: None) + gr.reduce_geoms() + assert len(gr.subsamples) == subset, f"Expected {subset} reduced geometries, got {len(gr.subsamples)}." From 3e6478ea916f49c018ee1294cef0533d90ba322e Mon Sep 17 00:00:00 2001 From: Hamish Ruthven <151544419+hamruu@users.noreply.github.com> Date: Tue, 18 Mar 2025 15:25:14 +0000 Subject: [PATCH 22/43] Added all authors to toml, overhauled README.md (#34) * Added all authors to toml, overhauled README.md * Fixed commas in toml --- README.md | 87 ++++++++++++++++---------------------------------- pyproject.toml | 5 ++- 2 files changed, 31 insertions(+), 61 deletions(-) diff --git a/README.md b/README.md index ec8845b..70c208a 100644 --- a/README.md +++ b/README.md @@ -1,75 +1,42 @@ -## Python Nuclear Ensemble Approach for Linear Electronic Spectroscopy (PyNEAppLES) +# Optimal Sampling Tool for PyNEAPPles -### About -This repository contains several tools for electronic spectra simulations using the nuclear ensemble approach/method (NEA/NEM). Look into references [1] and [2] for the general description of the NEA. The main program has options for the automatic setting of the broadening parameter (the bandwidth), decomposition of the spectrum into electronic states, calculation of error bars (see ref. [2]), etc. +## About +This repository contains a representative sampler tool, `rep_sampler_2d.py`, for the selection of the most representative molecular geometries for spectra modeling. This uses a simulated annealing algorithm to iteratively converge on an optimal subset of geometries that minimizes Kullback-Leibler divergence between itself and the full ensemble. -This repository also includes a program for so-called representative sampling (see ref. [3]) allowing selection of a small number of geometries representing the initial-state density by employing a fast exploratory ab initio method. Representative sampling can be used to speed up spectra simulations by reducing the number of expensive high-level calculations. +It has been designed for use with the `uv` Python package manager. -### Tools description +This builds on previous work by Stepan Sršeň and Petr Slavíček.[1][2] -#### calc_spectrum_v2.py +## Installation +To install and run `rep_sampler_2d` from PyNEAPPles, run the following commands from the top directory: -The main program for spectra modelling. It has many features such as automatic broadening of the spectrum, confidence intervals (error bars), decomposition to adiabatic states, etc. Help can be invoked by calling the program with the `-h` switch. It can model the spectra by histogramming or by Gaussian and/or Lorenzian broadening. Example call for spectra modelling using the default automatic Gaussian broadening for 1000 geometries and 5 states can be invoked by: +```sh +uv venv +uv pip install -e . +uv run python ``` -calc_spectrum_v2.py -n 1000 -N 5 input.txt -``` - -It expects an input file with one excitation (or in general transition) energy [eV] per line followed by another line with the corresponding transition dipole moment [a.u.]. Alternatively, transition dipole moments can be omitted when signalized by the corresponding switch. For all the features to work properly, the transitions should be ordered by geometry and by state index, that is, data for ordered states of the 1st geometry should be followed by all transitions for the 2nd geometry etc. For example for 2 geometries and 3 states, it might look like this: -``` -2.4 -0.01 0.015 0.01 -3.0 -0.2 0.1 0.15 -4.0 -0.05 0.04 0.06 -2.5 -0.02 0.01 0.015 -2.9 -0.15 0.15 0.10 -3.8 -0.04 0.04 0.05 -``` -This input file format was chosen to be compatible with tools in the [PHOTOX repository](https://github.com/PHOTOX/photoxrepo), which can be used to run a set of single-point excited-state calculations and to generate such a file. - -#### CalcSpectrumV2.sh - -Bash wrapper around the `calc_spectrum_v2.py` python code with basic features only. - -#### tdm2osc.sh - -A simple bash script replacing transition dipole moments in the input file for `calc_spectrum_v2.py` program with oscillator strengths. -#### osc2tdm.sh +Then, in the Python environment: -A simple bash script transforming a file with interlaced energies and oscillator strengths into the input format for `calc_spectrum_v2.py` program. It does the exact opposite of the previous script. The resulting transition dipole moments are aligned with the `x` axis (the orientation does not influence the spectrum modelled with the `calc_spectrum_v2.py` program). - -#### repre_sample_1D.py - -An older version of representative sampling. It optimizes directly the electronic spectrum at the exploratory level of theory. This code is dependent on `calc_spectrum_v2.py`. Help can be invoked by calling the program with the `-h` switch. - -Example call for 1000 samples and 5 states asking for the optimization of a representative sample of 20 geometries using KL divergence and 32 optimization jobs with 2000 cycles on 16 CPU cores. Parameters `--mine` and `--maxe` define the optimized region of the spectrum. -``` -repre_sample_1D.py -n 1000 -N 5 -S 20 --mine 1.7 --maxe 5.4 -c 2000 -j 16 -J 32 --pdfcomp KLdiv input.txt > output.txt +```python +import pyneapples ``` -The program expects the same input file as the `calc_spectrum_v2.py` program. The program then prints a file with the indices of the selected geometries (non-pythonic indexing, that is, 1st geometry has index 1) which can be further recalculated at a higher level of theory and processed with the `calc_spectrum_v2.py` script. The program also prints the full spectrum and the spectrum of the representative subset. Overall sample statistics of the optimization jobs such as divergences are written to the standard output, that is, to `output.txt` in the example above. The results of the individual optimization jobs are stored in a subfolder. +## Using `rep_sampler_2d` +An example of how to use this tool is shown in `repsample_testcall.py`. -The `repre_sample_2D.py` program will replace this program as it should be in principle able to also perform optimization in 1D but it has not been properly tested for this use case. Note that while the optimization in 1D is in principle a bit less accurate, it is significantly faster. +Essentially, an instance of the class `GeomReduction` is created, specifying: +- The number of geometries to expect +- The number of excited states per geometry +- The number of geometries to be included in the optimal subset +- The number of cores to be used +- The number of reduction jobs to be carried out +- Whether or not the geometries should be weighted according to spectroscopic significance -#### repre_sample_2D.py - -A newer version of representative sampling code. As opposed to `repre_sample_1D.py`, it is a standalone program and it performs the optimization in the 2D space of excitation energies and transition probabilities calculated at the exploratory level of theory. Help can be invoked by calling the program with the `-h` switch. - -Example call for 1000 samples and 5 states asking for the optimization of a representative sample of 20 geometries using KL divergence and 32 optimization jobs with 2000 cycles on 16 CPU cores. The `-w` switch turns on the weighting of the distribution by spectroscopic significance (~E*tdm^2) during the optimization. -``` -repre_sample_2D.py -n 1000 -N 5 -S 20 -c 2000 -j 16 -J 32 -w --pdfcomp KLdiv input.txt > output.txt -``` +The data is then read into the instance, and `reduce_geoms` is called. The data can be read in numerous ways, as seen in `repsample_testcall.py` and `repsample_acetylcall.py`. -The program expects the same input file as the `calc_spectrum_v2.py` program. The program then prints a file with the indices of the selected geometries (non-pythonic indexing, that is, 1st geometry has index 1) which can be further recalculated at a higher level of theory and processed with the `calc_spectrum_v2.py` script. The program also prints the full 2D distribution and the distribution of the representative subset both as a data file and in the form image file. Overall sample statistics of the optimization jobs such as divergences are written to the standard output, that is, to `output.txt` in the example above. The results of the individual optimization jobs are stored in a subfolder. +## References -Note that PDF divergences based on cumulative distribution functions are not (currently) suitable for optimization in the 2D case. Therefore, Kullback-Leibler divergence (`KLdiv`), Jensen-Shannon divergence (`JSdiv`) or Residual sum of squares (`RSS`) are currently recommended. While KL divergence has a nice interpretation (information loss when approximating one PDF with another) and corresponds to maximum likelihood estimation, it is a bit difficult to work with as both PDFs have to be defined on the same space. +[1] Š. Sršeň and P. Slavíček, *J. Chem. Theory Comput.*, 2021, **17**, 6395–6404, DOI: [10.1021/acs.jctc.1c00749](https://doi.org/10.1021/acs.jctc.1c00749) -### References -[1] Š. Sršeň, D. Hollas and P. Slavíček, Phys. Chem. Chem. Phys., 2018, 20, 6421–6430, DOI: [10.1039/C8CP00199E](https://doi.org/10.1039/C8CP00199E) -[2] Š. Sršeň, J. Sita, P. Slavíček, V. Ladányi and D. Heger, J. Chem. Theory Comput., 2020, 16, 6428–6438, DOI: [10.1021/acs.jctc.0c00579](https://doi.org/10.1021/acs.jctc.0c00579) -[3] Š. Sršeň and P. Slavíček, J. Chem. Theory Comput., 2021, 17, 6395–6404, DOI: [10.1021/acs.jctc.1c00749](https://doi.org/10.1021/acs.jctc.1c00749) +[2] Stepan Sršeň GitHub: [PyNEAppLES Repository](https://github.com/stepan-srsen/PyNEAppLES), accessed 18/03/2025. diff --git a/pyproject.toml b/pyproject.toml index 7acfaa3..890e177 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -4,7 +4,10 @@ version = "0.1.0" description = "Add your description here" readme = "README.md" authors = [ - { name = "Hamish Ruthven", email = "nn22529@bristol.ac.uk" } + { name = "Hamish Ruthven", email = "nn22529@bristol.ac.uk" }, + { name = "Felix Mac-Fall", email = "qo22303@bristol.ac.uk" }, + { name = "Marija Miloshevka", email = "marija.miloshevska.2022@bristol.ac.uk" }, + { name = "Nick Hardman", email = "kp22738@bristol.ac.uk" } ] requires-python = ">=3.9" dependencies = ['numpy', From 1eaa8c920d45e21b941f4950ed1db2f5f72e12e9 Mon Sep 17 00:00:00 2001 From: Fel1-x <150053138+Fel1-x@users.noreply.github.com> Date: Thu, 20 Mar 2025 12:06:17 +0000 Subject: [PATCH 23/43] Update README.md Added a detailed description of what is contained in the acetaldehyde folder --- acetaldehyde/README.md | 42 +++++++++++++++++++++++++++++++++++++++++- 1 file changed, 41 insertions(+), 1 deletion(-) diff --git a/acetaldehyde/README.md b/acetaldehyde/README.md index 61a6e53..fce999e 100644 --- a/acetaldehyde/README.md +++ b/acetaldehyde/README.md @@ -1 +1,41 @@ -Placeholer +# Acetaldehyde Module: Example Usage + +This folder contains all the necessary data to reproduce an exemplar usage of the module for the photoabsorption cross-section calculation of acetaldehyde. + +## Files and Their Descriptions + +### `optfreq_mp2_vtz.out` +- Output file from an ORCA 5 optimization frequency calculation of acetaldehyde. +- This file was inputted into the **Harmonwig** program to generate a Wigner sample of geometries. + +### `harmonix_samples.xyz` +- Contains 2000 Wigner-sampled acetaldehyde geometries. +- This file serves as an input for the **AtmoSpec** program. + +### `acetaldehyde_course.json` +- A `.json` file containing oscillator strengths and excitation energies for each geometry. +- Extracted from **AtmoSpec**. + +### `repsample_acetylcall.py` +- Script used to select subsets of representative geometries from the `acetaldehyde_course.json` data. +- Allows for varying subset sizes and selection considering either 3 states or 1 state. + +### `subsamples/subsamples_1state` +- Directory containing `.xyz` files of subset geometries. +- These geometries were prepared using the **PyNEAppLES** module and are ready for input back into **AtmoSpec**. + +### `Results_1state` and `Results_3states` +- Contain `.tsv` files with the resultant photoabsorption cross-sections. + - **High Theory Level:** EOM-CCSD. + - **Low Theory Level:** TDA/TDDFT. +- These results are provided for each tested geometry count. + +--- + +## Workflow Overview + +1. **Geometry Optimization:** Start with the `optfreq_mp2_vtz.out` output file from ORCA 5. +2. **Wigner Sampling:** Use the **Harmonwig** program to create a Wigner sample (`harmonix_samples.xyz`). +3. **Spectral Analysis:** Input Wigner-sampled geometries into **AtmoSpec** to generate oscillator strength data (`acetaldehyde_course.json`). +4. **Subset Selection:** Run `repsample_acetylcall.py` to select representative subsets of geometries. +5. **Cross-Section Calculation:** Analyze the subsets using **AtmoSpec** at both EOM-CCSD and TDA/TDDFT theory levels, saving results into `.tsv` files. From fd8e7e3cb6ba20c0331328d9ff431f5b86db3f79 Mon Sep 17 00:00:00 2001 From: Fel1-x <150053138+Fel1-x@users.noreply.github.com> Date: Thu, 20 Mar 2025 12:07:51 +0000 Subject: [PATCH 24/43] Update README.md Just a small tweak to README.md wording --- acetaldehyde/README.md | 6 +----- 1 file changed, 1 insertion(+), 5 deletions(-) diff --git a/acetaldehyde/README.md b/acetaldehyde/README.md index fce999e..208adf3 100644 --- a/acetaldehyde/README.md +++ b/acetaldehyde/README.md @@ -16,13 +16,9 @@ This folder contains all the necessary data to reproduce an exemplar usage of th - A `.json` file containing oscillator strengths and excitation energies for each geometry. - Extracted from **AtmoSpec**. -### `repsample_acetylcall.py` -- Script used to select subsets of representative geometries from the `acetaldehyde_course.json` data. -- Allows for varying subset sizes and selection considering either 3 states or 1 state. - ### `subsamples/subsamples_1state` - Directory containing `.xyz` files of subset geometries. -- These geometries were prepared using the **PyNEAppLES** module and are ready for input back into **AtmoSpec**. +- These geometries were prepared using the **PyNEAppLES** module in `repsample_acetylcall.py` and are ready for input back into **AtmoSpec**. ### `Results_1state` and `Results_3states` - Contain `.tsv` files with the resultant photoabsorption cross-sections. From 9937ab045860aba52eb6216979f1e20d875f0a4d Mon Sep 17 00:00:00 2001 From: Fel1-x <150053138+Fel1-x@users.noreply.github.com> Date: Thu, 20 Mar 2025 12:09:41 +0000 Subject: [PATCH 25/43] Update README.md Added a link to harmonwig repo --- acetaldehyde/README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/acetaldehyde/README.md b/acetaldehyde/README.md index 208adf3..0f5c11f 100644 --- a/acetaldehyde/README.md +++ b/acetaldehyde/README.md @@ -6,7 +6,7 @@ This folder contains all the necessary data to reproduce an exemplar usage of th ### `optfreq_mp2_vtz.out` - Output file from an ORCA 5 optimization frequency calculation of acetaldehyde. -- This file was inputted into the **Harmonwig** program to generate a Wigner sample of geometries. +- This file was inputted into the [**Harmonwig**](https://github.com/ispg-group/harmonwig) program to generate a Wigner sample of geometries. ### `harmonix_samples.xyz` - Contains 2000 Wigner-sampled acetaldehyde geometries. From 9f8e4c609685ba3dd90c18d1dafac23f11f07cf3 Mon Sep 17 00:00:00 2001 From: Fel1-x <150053138+Fel1-x@users.noreply.github.com> Date: Mon, 24 Mar 2025 16:33:37 +0000 Subject: [PATCH 26/43] Oscillator strength direct additions (#28) * added a new method to represample where oscillator strengths can be used directly * cleaned up rep_resampler, ensuring eV units are used and constants are defined. * Update src/pyneapples/rep_sampler_2d.py Co-authored-by: Daniel Hollas --------- Co-authored-by: Daniel Hollas --- repsample_acetylcall.py | 13 +++---------- src/pyneapples/rep_sampler_2d.py | 13 +++++++++++++ 2 files changed, 16 insertions(+), 10 deletions(-) diff --git a/repsample_acetylcall.py b/repsample_acetylcall.py index 06fcc2d..fdc7722 100644 --- a/repsample_acetylcall.py +++ b/repsample_acetylcall.py @@ -30,18 +30,11 @@ oscillator_strengths_array = np.array(oscillator_strengths) excitation_energies_cm_array = np.array(excitation_energies_cm) -excitation_energies_ev_array = excitation_energies_cm_array*(0.0001239841984) +excitation_energies_ev_array = excitation_energies_cm_array * 0.0001239841984 -excitation_energies_help_array = excitation_energies_ev_array/27.211396 -tdpx = np.sqrt((3*oscillator_strengths_array)/(2*excitation_energies_help_array)) - -trans_dip_mom_y = np.zeros((2000,3)) -trans_dip_mom_z = np.zeros((2000,3)) - -MYGEOM = rstd.GeomReduction(2000, 3, 20, 1000, 8, 16, weighted=True, pdfcomp = "KLdiv", intweights=False, verbose=False, dim1=False) #create an instance of GeomReduction with specified parameters: 500 samples, 3 states, 20 representative molecules, 100 cycles, 1 core, 1 job, without weighting, using KL divergence for PDF comparison, no integer weights, and verbose off +MYGEOM = rstd.GeomReduction(2000, 3, 5, 1000, 8, 16, weighted=True, pdfcomp = "KLdiv", intweights=False, verbose=False, dim1=False) #create an instance of GeomReduction with specified parameters: 500 samples, 3 states, 20 representative molecules, 100 cycles, 1 core, 1 job, without weighting, using KL divergence for PDF comparison, no integer weights, and verbose off np.random.seed(42) #set the seed for reproducibility - -MYGEOM.read_data_direct(excitation_energies_ev_array, tdpx, trans_dip_mom_y, trans_dip_mom_z) #directly feed the generated data into the GeomReduction instance +MYGEOM.read_data_direct_osc(excitation_energies_ev_array, oscillator_strengths_array) #directly feed the generated data into the GeomReduction instance MYGEOM.reduce_geoms() #start the geometry reduction process to select representative geometries diff --git a/src/pyneapples/rep_sampler_2d.py b/src/pyneapples/rep_sampler_2d.py index 1a2887c..08f2209 100644 --- a/src/pyneapples/rep_sampler_2d.py +++ b/src/pyneapples/rep_sampler_2d.py @@ -212,6 +212,19 @@ def read_data_direct(self, excitation_energies, transition_dipole_moments_x, tra self.weights = self.exc*self.trans #calculate the weight for each transition as the product of excitation energy and the (summed) dipole moment self.wnorms = np.sum(self.weights, axis=0)/np.sum(self.weights) #provides a normalization factor for each state, ensuring that the weights are comparable across states + def read_data_direct_osc(self, excitation_energies, oscillator_stregths): + + evs_in_au = 27.211396 # Conversion factor from electronvolts to atomic units + + self.infile = "Test_Filename" #stores the filename + self.exc = excitation_energies # Assign excitation energies in eV units + self.time = datetime.datetime.now() #records the current date and time + + self.trans = abs((3*oscillator_stregths)/(2*(self.exc/evs_in_au))) # Calculate transition dipole moment scaler value (as above) using energy in a.u. + + self.weights = self.exc*self.trans #calculate the weight for each transition as the product of excitation energy and the (summed) dipole moment + self.wnorms = np.sum(self.weights, axis=0)/np.sum(self.weights) #provides a normalization factor for each state, ensuring that the weights are comparable across states + def read_data(self, infile): """Reads and parses input data from given input file.""" From 0a7798de5756ca9ea29006eff587885ca985ef73 Mon Sep 17 00:00:00 2001 From: Fel1-x <150053138+Fel1-x@users.noreply.github.com> Date: Tue, 25 Mar 2025 13:05:27 +0000 Subject: [PATCH 27/43] Update README.md --- acetaldehyde/README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/acetaldehyde/README.md b/acetaldehyde/README.md index 0f5c11f..02bc344 100644 --- a/acetaldehyde/README.md +++ b/acetaldehyde/README.md @@ -33,5 +33,5 @@ This folder contains all the necessary data to reproduce an exemplar usage of th 1. **Geometry Optimization:** Start with the `optfreq_mp2_vtz.out` output file from ORCA 5. 2. **Wigner Sampling:** Use the **Harmonwig** program to create a Wigner sample (`harmonix_samples.xyz`). 3. **Spectral Analysis:** Input Wigner-sampled geometries into **AtmoSpec** to generate oscillator strength data (`acetaldehyde_course.json`). -4. **Subset Selection:** Run `repsample_acetylcall.py` to select representative subsets of geometries. +4. **Subset Selection:** Run `repsample_acetylcall.py` to select representative subsets of geometries, generating new, pruned, .xyz AtmoSpec input files. 5. **Cross-Section Calculation:** Analyze the subsets using **AtmoSpec** at both EOM-CCSD and TDA/TDDFT theory levels, saving results into `.tsv` files. From 83b9af929b0960f451e14d35602ccf39706d0168 Mon Sep 17 00:00:00 2001 From: Fel1-x <150053138+Fel1-x@users.noreply.github.com> Date: Tue, 25 Mar 2025 13:36:03 +0000 Subject: [PATCH 28/43] Update README.md --- README.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/README.md b/README.md index 70c208a..95645de 100644 --- a/README.md +++ b/README.md @@ -35,6 +35,8 @@ Essentially, an instance of the class `GeomReduction` is created, specifying: The data is then read into the instance, and `reduce_geoms` is called. The data can be read in numerous ways, as seen in `repsample_testcall.py` and `repsample_acetylcall.py`. +For an example workflow with the AtmoSpec programme, the `README.md` in `acetaldehyde` contains a full breakdown. + ## References [1] Š. Sršeň and P. Slavíček, *J. Chem. Theory Comput.*, 2021, **17**, 6395–6404, DOI: [10.1021/acs.jctc.1c00749](https://doi.org/10.1021/acs.jctc.1c00749) From be9ca306cb8734a7be746dc0cd5504230619dc21 Mon Sep 17 00:00:00 2001 From: Fel1-x <150053138+Fel1-x@users.noreply.github.com> Date: Tue, 25 Mar 2025 13:38:47 +0000 Subject: [PATCH 29/43] Update README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 95645de..b499b6a 100644 --- a/README.md +++ b/README.md @@ -35,7 +35,7 @@ Essentially, an instance of the class `GeomReduction` is created, specifying: The data is then read into the instance, and `reduce_geoms` is called. The data can be read in numerous ways, as seen in `repsample_testcall.py` and `repsample_acetylcall.py`. -For an example workflow with the AtmoSpec programme, the `README.md` in `acetaldehyde` contains a full breakdown. +For an example workflow using the [**AtmoSpec**](https://github.com/ispg-group/aiidalab-ispg) photoabsorption calculation tool, the `README.md` in `acetaldehyde` contains a full breakdown. ## References From cda2a74e223bb18ef26392cb5e4117169bf6c91d Mon Sep 17 00:00:00 2001 From: Fel1-x <150053138+Fel1-x@users.noreply.github.com> Date: Tue, 25 Mar 2025 13:40:58 +0000 Subject: [PATCH 30/43] Update README.md --- acetaldehyde/README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/acetaldehyde/README.md b/acetaldehyde/README.md index 02bc344..ca8743d 100644 --- a/acetaldehyde/README.md +++ b/acetaldehyde/README.md @@ -31,7 +31,7 @@ This folder contains all the necessary data to reproduce an exemplar usage of th ## Workflow Overview 1. **Geometry Optimization:** Start with the `optfreq_mp2_vtz.out` output file from ORCA 5. -2. **Wigner Sampling:** Use the **Harmonwig** program to create a Wigner sample (`harmonix_samples.xyz`). +2. **Wigner Sampling:** Use the **Harmonwig** program to create a Wigner sample (`harmonic_samples.xyz`). 3. **Spectral Analysis:** Input Wigner-sampled geometries into **AtmoSpec** to generate oscillator strength data (`acetaldehyde_course.json`). 4. **Subset Selection:** Run `repsample_acetylcall.py` to select representative subsets of geometries, generating new, pruned, .xyz AtmoSpec input files. 5. **Cross-Section Calculation:** Analyze the subsets using **AtmoSpec** at both EOM-CCSD and TDA/TDDFT theory levels, saving results into `.tsv` files. From 15761924219d8276ac179526c9f795c8e3ea51a3 Mon Sep 17 00:00:00 2001 From: nickhardman3 <152222799+nickhardman3@users.noreply.github.com> Date: Wed, 26 Mar 2025 13:44:14 +0000 Subject: [PATCH 31/43] Testing (#36) * added pytest to the ci file * added workflows file, moved ci.yml inside in order to automatically run * removed src. from calling function in the pytest * Delete .github/ci.yml duplicated file * tests for reduce geoms function and read data direct * Testing the github pytesting * Added pytest which verifies the read_data_direct_osc function correctly runs, computing the transition dipole moments and weights * Added pytest which verifies the read_data_direct_osc function correctly runs, computing the transition dipole moments and weights --- tests/test_module_call.py | 17 +++++++++++++++++ 1 file changed, 17 insertions(+) diff --git a/tests/test_module_call.py b/tests/test_module_call.py index 2b8cbb0..2dc793c 100644 --- a/tests/test_module_call.py +++ b/tests/test_module_call.py @@ -69,3 +69,20 @@ def test_reduce_geoms(monkeypatch): monkeypatch.setattr(plt, "savefig", lambda *args, **kwargs: None) gr.reduce_geoms() assert len(gr.subsamples) == subset, f"Expected {subset} reduced geometries, got {len(gr.subsamples)}." + +def test_read_data_direct_osc(): + gr = GeomReduction(2, 1, subset=1, cycles=1, ncores=1, njobs=1, + weighted=False, pdfcomp="KLdiv", intweights=0, verbose=False) + excitation = np.array([2.0, 4.0]) + osc_strengths = np.array([0.1, 0.2]) + gr.read_data_direct_osc(excitation, osc_strengths) + expected_trans = abs((3 * osc_strengths) / (2 * (excitation / 27.211396))) + expected_weights = excitation * expected_trans + expected_wnorms = np.sum(expected_weights, axis=0) / np.sum(expected_weights) + assert gr.infile == "Test_Filename" + np.testing.assert_allclose(gr.exc, excitation, err_msg="Excitation energies do not match") + np.testing.assert_allclose(gr.trans, expected_trans, err_msg="Transition dipole values do not match") + np.testing.assert_allclose(gr.weights, expected_weights, err_msg="Weights do not match") + np.testing.assert_allclose(gr.wnorms, expected_wnorms, err_msg="Normalized weights do not match") + from datetime import datetime + assert isinstance(gr.time, datetime), "gr.time is not a datetime instance" From 9161f57d47ee4826d48737064b1bce065e935d15 Mon Sep 17 00:00:00 2001 From: Fel1-x <150053138+Fel1-x@users.noreply.github.com> Date: Thu, 27 Mar 2025 14:16:48 +0000 Subject: [PATCH 32/43] Added a new function to rep_sampler.py that selects geometries from a harmonwig .xyz file (#35) --- repsample_acetylcall.py | 8 +++++++- src/pyneapples/rep_sampler_2d.py | 31 ++++++++++++++++++++++++++++++- 2 files changed, 37 insertions(+), 2 deletions(-) diff --git a/repsample_acetylcall.py b/repsample_acetylcall.py index fdc7722..40b35c1 100644 --- a/repsample_acetylcall.py +++ b/repsample_acetylcall.py @@ -32,9 +32,15 @@ excitation_energies_cm_array = np.array(excitation_energies_cm) excitation_energies_ev_array = excitation_energies_cm_array * 0.0001239841984 -MYGEOM = rstd.GeomReduction(2000, 3, 5, 1000, 8, 16, weighted=True, pdfcomp = "KLdiv", intweights=False, verbose=False, dim1=False) #create an instance of GeomReduction with specified parameters: 500 samples, 3 states, 20 representative molecules, 100 cycles, 1 core, 1 job, without weighting, using KL divergence for PDF comparison, no integer weights, and verbose off +subset_n_count = 10 + +MYGEOM = rstd.GeomReduction(2000, 3, subset_n_count, 1000, 8, 16, weighted=True, pdfcomp = "KLdiv", intweights=False, verbose=False, dim1=False) #create an instance of GeomReduction with specified parameters: 500 samples, 3 states, 20 representative molecules, 100 cycles, 1 core, 1 job, without weighting, using KL divergence for PDF comparison, no integer weights, and verbose off np.random.seed(42) #set the seed for reproducibility MYGEOM.read_data_direct_osc(excitation_energies_ev_array, oscillator_strengths_array) #directly feed the generated data into the GeomReduction instance MYGEOM.reduce_geoms() #start the geometry reduction process to select representative geometries + +input_filename = "acetaldehyde/harmonic_samples.xyz" +output_filename = f"acetaldehyde/reduced_samples_{subset_n_count}.xyz" +MYGEOM.select_geoms(input_filename, output_filename, 7) \ No newline at end of file diff --git a/src/pyneapples/rep_sampler_2d.py b/src/pyneapples/rep_sampler_2d.py index 08f2209..47d48cb 100644 --- a/src/pyneapples/rep_sampler_2d.py +++ b/src/pyneapples/rep_sampler_2d.py @@ -712,7 +712,36 @@ def writegeoms(self, index=None): f.write('%s\n' % (self.subsamples[i]+1)) #writes the sample index (adding 1 for one-based indexing) else: f.write('%s %s\n' % (self.subsamples[i]+1, self.sweights[i])) #writes the sample index and its corresponding integer weight - + + def select_geoms(self, input_file, output_file, atom_count): + """ + Reads the input file and writes to output_file, inserting an extra blank line + immediately before any line beginning with "Properties". + + Parameters: + input_file (str): The original file (e.g. "full_geometries.xyz") + output_file (str): The output file with blank lines inserted (e.g. "formatted_geometries.xyz") + atom_count (str or int): The number of atoms in the target molecule. + """ + with open(input_file, "r") as fin: + lines = fin.readlines() + + with open(output_file, "w") as fout: + geom_count = 1 + write_block = False + + for line in lines: + # If the line begins with the atom count this is a new geometry. + if line.startswith(str(atom_count)): + if geom_count in self.subsamples: + write_block = True + else: + write_block = False + geom_count += 1 + + if write_block: + fout.write(line) + if __name__ == "__main__": #main programme entry point random.seed(0) #seed the random number generator for reproducibility start_time = time.time() #records the start time for the overall execution From 2bd16de85934aa1d3d8fdbc92792d5040d97e595 Mon Sep 17 00:00:00 2001 From: Hamish Ruthven <151544419+hamruu@users.noreply.github.com> Date: Thu, 27 Mar 2025 14:24:02 +0000 Subject: [PATCH 33/43] Add files via upload --- Old_Implementation/README.md | 75 ++++++++++++++++++++++++++++++++++++ 1 file changed, 75 insertions(+) create mode 100644 Old_Implementation/README.md diff --git a/Old_Implementation/README.md b/Old_Implementation/README.md new file mode 100644 index 0000000..ec8845b --- /dev/null +++ b/Old_Implementation/README.md @@ -0,0 +1,75 @@ +## Python Nuclear Ensemble Approach for Linear Electronic Spectroscopy (PyNEAppLES) + +### About +This repository contains several tools for electronic spectra simulations using the nuclear ensemble approach/method (NEA/NEM). Look into references [1] and [2] for the general description of the NEA. The main program has options for the automatic setting of the broadening parameter (the bandwidth), decomposition of the spectrum into electronic states, calculation of error bars (see ref. [2]), etc. + +This repository also includes a program for so-called representative sampling (see ref. [3]) allowing selection of a small number of geometries representing the initial-state density by employing a fast exploratory ab initio method. Representative sampling can be used to speed up spectra simulations by reducing the number of expensive high-level calculations. + +### Tools description + +#### calc_spectrum_v2.py + +The main program for spectra modelling. It has many features such as automatic broadening of the spectrum, confidence intervals (error bars), decomposition to adiabatic states, etc. Help can be invoked by calling the program with the `-h` switch. It can model the spectra by histogramming or by Gaussian and/or Lorenzian broadening. Example call for spectra modelling using the default automatic Gaussian broadening for 1000 geometries and 5 states can be invoked by: +``` +calc_spectrum_v2.py -n 1000 -N 5 input.txt +``` + +It expects an input file with one excitation (or in general transition) energy [eV] per line followed by another line with the corresponding transition dipole moment [a.u.]. Alternatively, transition dipole moments can be omitted when signalized by the corresponding switch. For all the features to work properly, the transitions should be ordered by geometry and by state index, that is, data for ordered states of the 1st geometry should be followed by all transitions for the 2nd geometry etc. For example for 2 geometries and 3 states, it might look like this: +``` +2.4 +0.01 0.015 0.01 +3.0 +0.2 0.1 0.15 +4.0 +0.05 0.04 0.06 +2.5 +0.02 0.01 0.015 +2.9 +0.15 0.15 0.10 +3.8 +0.04 0.04 0.05 +``` +This input file format was chosen to be compatible with tools in the [PHOTOX repository](https://github.com/PHOTOX/photoxrepo), which can be used to run a set of single-point excited-state calculations and to generate such a file. + +#### CalcSpectrumV2.sh + +Bash wrapper around the `calc_spectrum_v2.py` python code with basic features only. + +#### tdm2osc.sh + +A simple bash script replacing transition dipole moments in the input file for `calc_spectrum_v2.py` program with oscillator strengths. + +#### osc2tdm.sh + +A simple bash script transforming a file with interlaced energies and oscillator strengths into the input format for `calc_spectrum_v2.py` program. It does the exact opposite of the previous script. The resulting transition dipole moments are aligned with the `x` axis (the orientation does not influence the spectrum modelled with the `calc_spectrum_v2.py` program). + +#### repre_sample_1D.py + +An older version of representative sampling. It optimizes directly the electronic spectrum at the exploratory level of theory. This code is dependent on `calc_spectrum_v2.py`. Help can be invoked by calling the program with the `-h` switch. + +Example call for 1000 samples and 5 states asking for the optimization of a representative sample of 20 geometries using KL divergence and 32 optimization jobs with 2000 cycles on 16 CPU cores. Parameters `--mine` and `--maxe` define the optimized region of the spectrum. +``` +repre_sample_1D.py -n 1000 -N 5 -S 20 --mine 1.7 --maxe 5.4 -c 2000 -j 16 -J 32 --pdfcomp KLdiv input.txt > output.txt +``` + +The program expects the same input file as the `calc_spectrum_v2.py` program. The program then prints a file with the indices of the selected geometries (non-pythonic indexing, that is, 1st geometry has index 1) which can be further recalculated at a higher level of theory and processed with the `calc_spectrum_v2.py` script. The program also prints the full spectrum and the spectrum of the representative subset. Overall sample statistics of the optimization jobs such as divergences are written to the standard output, that is, to `output.txt` in the example above. The results of the individual optimization jobs are stored in a subfolder. + +The `repre_sample_2D.py` program will replace this program as it should be in principle able to also perform optimization in 1D but it has not been properly tested for this use case. Note that while the optimization in 1D is in principle a bit less accurate, it is significantly faster. + +#### repre_sample_2D.py + +A newer version of representative sampling code. As opposed to `repre_sample_1D.py`, it is a standalone program and it performs the optimization in the 2D space of excitation energies and transition probabilities calculated at the exploratory level of theory. Help can be invoked by calling the program with the `-h` switch. + +Example call for 1000 samples and 5 states asking for the optimization of a representative sample of 20 geometries using KL divergence and 32 optimization jobs with 2000 cycles on 16 CPU cores. The `-w` switch turns on the weighting of the distribution by spectroscopic significance (~E*tdm^2) during the optimization. +``` +repre_sample_2D.py -n 1000 -N 5 -S 20 -c 2000 -j 16 -J 32 -w --pdfcomp KLdiv input.txt > output.txt +``` + +The program expects the same input file as the `calc_spectrum_v2.py` program. The program then prints a file with the indices of the selected geometries (non-pythonic indexing, that is, 1st geometry has index 1) which can be further recalculated at a higher level of theory and processed with the `calc_spectrum_v2.py` script. The program also prints the full 2D distribution and the distribution of the representative subset both as a data file and in the form image file. Overall sample statistics of the optimization jobs such as divergences are written to the standard output, that is, to `output.txt` in the example above. The results of the individual optimization jobs are stored in a subfolder. + +Note that PDF divergences based on cumulative distribution functions are not (currently) suitable for optimization in the 2D case. Therefore, Kullback-Leibler divergence (`KLdiv`), Jensen-Shannon divergence (`JSdiv`) or Residual sum of squares (`RSS`) are currently recommended. While KL divergence has a nice interpretation (information loss when approximating one PDF with another) and corresponds to maximum likelihood estimation, it is a bit difficult to work with as both PDFs have to be defined on the same space. + +### References +[1] Š. Sršeň, D. Hollas and P. Slavíček, Phys. Chem. Chem. Phys., 2018, 20, 6421–6430, DOI: [10.1039/C8CP00199E](https://doi.org/10.1039/C8CP00199E) +[2] Š. Sršeň, J. Sita, P. Slavíček, V. Ladányi and D. Heger, J. Chem. Theory Comput., 2020, 16, 6428–6438, DOI: [10.1021/acs.jctc.0c00579](https://doi.org/10.1021/acs.jctc.0c00579) +[3] Š. Sršeň and P. Slavíček, J. Chem. Theory Comput., 2021, 17, 6395–6404, DOI: [10.1021/acs.jctc.1c00749](https://doi.org/10.1021/acs.jctc.1c00749) From dbc8ede0a0d376656c4ab413c4270918f8a03071 Mon Sep 17 00:00:00 2001 From: Fel1-x <150053138+Fel1-x@users.noreply.github.com> Date: Thu, 27 Mar 2025 14:24:28 +0000 Subject: [PATCH 34/43] Add files via upload --- .../Results_1state/spectrum-1-geom-low.tsv | 501 ++++++++++++++++++ .../Results_1state/spectrum-1-geom.tsv | 501 ++++++++++++++++++ .../Results_1state/spectrum-10-geom-low.tsv | 501 ++++++++++++++++++ .../Results_1state/spectrum-10-geoms.tsv | 501 ++++++++++++++++++ .../Results_1state/spectrum-3-geom-low.tsv | 501 ++++++++++++++++++ .../Results_1state/spectrum-3-geoms.tsv | 501 ++++++++++++++++++ .../Results_1state/spectrum-30-geom-low.tsv | 501 ++++++++++++++++++ .../Results_1state/spectrum-30-geoms.tsv | 501 ++++++++++++++++++ .../Results_1state/spectrum-5-geom-low.tsv | 501 ++++++++++++++++++ .../Results_1state/spectrum-5-geoms.tsv | 501 ++++++++++++++++++ .../Results_1state/spectrum-50-geom-low.tsv | 501 ++++++++++++++++++ .../Results_1state/spectrum-50-geoms.tsv | 501 ++++++++++++++++++ .../Results_3states/spectrum-1-high.tsv | 501 ++++++++++++++++++ .../Results_3states/spectrum-1-low.tsv | 501 ++++++++++++++++++ .../Results_3states/spectrum-10-high.tsv | 501 ++++++++++++++++++ .../Results_3states/spectrum-10-low.tsv | 501 ++++++++++++++++++ .../Results_3states/spectrum-3-high.tsv | 501 ++++++++++++++++++ .../Results_3states/spectrum-3-low.tsv | 501 ++++++++++++++++++ .../Results_3states/spectrum-30-high.tsv | 501 ++++++++++++++++++ .../Results_3states/spectrum-30-low.tsv | 501 ++++++++++++++++++ .../Results_3states/spectrum-5-high.tsv | 501 ++++++++++++++++++ .../Results_3states/spectrum-5-low.tsv | 501 ++++++++++++++++++ .../Results_3states/spectrum-50-high.tsv | 501 ++++++++++++++++++ .../Results_3states/spectrum-50-low.tsv | 501 ++++++++++++++++++ 24 files changed, 12024 insertions(+) create mode 100644 acetaldehyde/Results_1state/spectrum-1-geom-low.tsv create mode 100644 acetaldehyde/Results_1state/spectrum-1-geom.tsv create mode 100644 acetaldehyde/Results_1state/spectrum-10-geom-low.tsv create mode 100644 acetaldehyde/Results_1state/spectrum-10-geoms.tsv create mode 100644 acetaldehyde/Results_1state/spectrum-3-geom-low.tsv create mode 100644 acetaldehyde/Results_1state/spectrum-3-geoms.tsv create mode 100644 acetaldehyde/Results_1state/spectrum-30-geom-low.tsv create mode 100644 acetaldehyde/Results_1state/spectrum-30-geoms.tsv create mode 100644 acetaldehyde/Results_1state/spectrum-5-geom-low.tsv create mode 100644 acetaldehyde/Results_1state/spectrum-5-geoms.tsv create mode 100644 acetaldehyde/Results_1state/spectrum-50-geom-low.tsv create mode 100644 acetaldehyde/Results_1state/spectrum-50-geoms.tsv create mode 100644 acetaldehyde/Results_3states/spectrum-1-high.tsv create mode 100644 acetaldehyde/Results_3states/spectrum-1-low.tsv create mode 100644 acetaldehyde/Results_3states/spectrum-10-high.tsv create mode 100644 acetaldehyde/Results_3states/spectrum-10-low.tsv create mode 100644 acetaldehyde/Results_3states/spectrum-3-high.tsv create mode 100644 acetaldehyde/Results_3states/spectrum-3-low.tsv create mode 100644 acetaldehyde/Results_3states/spectrum-30-high.tsv create mode 100644 acetaldehyde/Results_3states/spectrum-30-low.tsv create mode 100644 acetaldehyde/Results_3states/spectrum-5-high.tsv create mode 100644 acetaldehyde/Results_3states/spectrum-5-low.tsv create mode 100644 acetaldehyde/Results_3states/spectrum-50-high.tsv create mode 100644 acetaldehyde/Results_3states/spectrum-50-low.tsv diff --git a/acetaldehyde/Results_1state/spectrum-1-geom-low.tsv b/acetaldehyde/Results_1state/spectrum-1-geom-low.tsv new file mode 100644 index 0000000..9155371 --- /dev/null +++ b/acetaldehyde/Results_1state/spectrum-1-geom-low.tsv @@ -0,0 +1,501 @@ +# Energy / (eV) Cross section / cm² per molecule, gaussian broadening, width = 0.05 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2.8074940974396188e-160 +8.412088974418795 3.608959150267625e-163 +8.425023735989353 4.338912373107722e-166 +8.437958497559912 4.87882873586388e-169 +8.450893259130469 5.130811166951102e-172 +8.463828020701028 5.0465227951503925e-175 +8.476762782271585 4.6423104911271504e-178 +8.489697543842144 3.994034880884288e-181 +8.502632305412702 3.2138472889648685e-184 +8.51556706698326 2.4186572272288047e-187 +8.528501828553818 1.702390188302212e-190 +8.541436590124377 1.1206747279317734e-193 +8.554371351694934 6.899787724462846e-197 +8.567306113265493 3.9730822419567924e-200 +8.58024087483605 2.1397106507929124e-203 +8.59317563640661 1.0777504302918762e-206 +8.606110397977167 5.07711522214102e-210 +8.619045159547726 2.2369253342671816e-213 diff --git a/acetaldehyde/Results_1state/spectrum-10-geoms.tsv b/acetaldehyde/Results_1state/spectrum-10-geoms.tsv new file mode 100644 index 0000000..cb5bb81 --- /dev/null +++ b/acetaldehyde/Results_1state/spectrum-10-geoms.tsv @@ -0,0 +1,501 @@ +# Energy / (eV) Cross section / cm² per molecule, gaussian broadening, width = 0.05 eV +2.1976657051638573 1.1179555048920107e-215 +2.2115283351933877 4.40566171455e-212 +2.225390965222918 1.607733356411448e-208 +2.239253595252448 5.432917972748117e-205 +2.2531162252819783 1.7000767494581222e-201 +2.2669788553115087 4.926292179079362e-198 +2.280841485341039 1.3218679354238165e-194 +2.2947041153705694 3.284522477237346e-191 +2.3085667454000993 7.557404761306157e-188 +2.3224293754296297 1.6102355420936875e-184 +2.33629200545916 3.177038092881081e-181 +2.3501546354886904 5.804592439973995e-178 +2.364017265518221 9.820584722968303e-175 +2.3778798955477507 1.538577143455761e-171 +2.391742525577281 2.2321199653464454e-168 +2.4056051556068114 2.9986938279321963e-165 +2.419467785636342 3.7304658708422735e-162 +2.433330415665872 4.297445552811069e-159 +2.447193045695402 4.5843110607303337e-156 +2.4610556757249324 4.5284979488322795e-153 +2.474918305754463 4.142387235560455e-150 +2.488780935783993 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index 0000000..e79c1df --- /dev/null +++ b/acetaldehyde/Results_1state/spectrum-5-geoms.tsv @@ -0,0 +1,501 @@ +# Energy / (eV) Cross section / cm² per molecule, gaussian broadening, width = 0.05 eV +2.4152950607526713 5.409988015670846e-216 +2.4286875946156488 1.61215075022515e-212 +2.4420801284786258 4.4715440595998355e-209 +2.455472662341603 1.1543883705504945e-205 +2.4688651962045807 2.7738884068704516e-202 +2.482257730067558 6.203955815520179e-199 +2.495650263930535 1.2914902556080773e-195 +2.5090427977935126 2.50239787330166e-192 +2.52243533165649 4.512990831267904e-189 +2.5358278655194675 7.5755727964368e-186 +2.5492203993824445 1.1836124320061459e-182 +2.562612933245422 1.7212607548644385e-179 +2.5760054671083994 2.3298449431168986e-176 +2.589398000971377 2.935287723765953e-173 +2.602790534834354 3.442054634671846e-170 +2.6161830686973313 3.756889192067314e-167 +2.6295756025603088 3.816653130896013e-164 +2.642968136423286 3.608949646179737e-161 +2.656360670286263 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6.846693797551604e-172 +8.538944120653857 5.502076824716574e-175 +8.552310217819096 4.1165867080735907e-178 +8.565676314984335 2.8675616097686007e-181 +8.579042412149574 1.8597438035284575e-184 +8.592408509314813 1.122944664354873e-187 +8.605774606480052 6.312893522314381e-191 +8.61914070364529 3.304178076943721e-194 +8.632506800810528 1.610138739639073e-197 +8.645872897975767 7.30513129232113e-201 +8.659238995141006 3.085727884447653e-204 +8.672605092306245 1.213534414992271e-207 +8.685971189471484 4.443359394715546e-211 +8.699337286636723 1.51473150874852e-214 diff --git a/acetaldehyde/Results_1state/spectrum-50-geoms.tsv b/acetaldehyde/Results_1state/spectrum-50-geoms.tsv new file mode 100644 index 0000000..5cecbde --- /dev/null +++ b/acetaldehyde/Results_1state/spectrum-50-geoms.tsv @@ -0,0 +1,501 @@ +# Energy / (eV) Cross section / cm² per molecule, gaussian broadening, width = 0.05 eV +2.0456363564354323 5.089082093775379e-217 +2.0599042083666705 2.551685053195282e-213 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5.3267236569777626e-182 +8.899358621200728 3.001300230308282e-185 +8.912860777911845 1.572130278193671e-188 +8.926362934622963 7.655920907123545e-192 +8.939865091334083 3.466060666457014e-195 +8.9533672480452 1.4588300389527877e-198 +8.96686940475632 5.708250855971751e-202 +8.980371561467438 2.076496575566183e-205 +8.993873718178557 7.022458860694017e-209 +9.007375874889675 2.2078878206235466e-212 diff --git a/acetaldehyde/Results_3states/spectrum-1-low.tsv b/acetaldehyde/Results_3states/spectrum-1-low.tsv new file mode 100644 index 0000000..0fd99a5 --- /dev/null +++ b/acetaldehyde/Results_3states/spectrum-1-low.tsv @@ -0,0 +1,501 @@ +# Energy / (eV) Cross section / cm² per molecule, gaussian broadening, width = 0.05 eV +2.195148827183767 2.8037020527082347e-214 +2.20789301594262 5.681503011798308e-211 +2.220637204701473 1.0788979327969604e-207 +2.2333813934603257 1.919920380620674e-204 +2.246125582219179 3.2016349689166414e-201 +2.258869770978032 5.003180241917108e-198 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4.630431045917039e-160 +8.350591997709767 6.46127506567537e-163 +8.36333618646862 8.448911806052409e-166 +8.376080375227472 1.0353067883992571e-168 +8.388824563986326 1.188839111986636e-171 +8.40156875274518 1.2792718566923983e-174 +8.414312941504031 1.2899959444584667e-177 +8.427057130262884 1.2189884264036034e-180 +8.439801319021738 1.079435154089403e-183 +8.45254550778059 8.957344369525857e-187 +8.465289696539443 6.965426643887875e-190 +8.478033885298297 5.075769743105645e-193 +8.49077807405715 3.466106002258578e-196 +8.503522262816002 2.2180304618728238e-199 +8.516266451574856 1.3300835135577207e-202 +8.52901064033371 7.474395124447873e-206 +8.541754829092561 3.9360348296217466e-209 +8.554499017851414 1.9423502739366705e-212 diff --git a/acetaldehyde/Results_3states/spectrum-10-high.tsv b/acetaldehyde/Results_3states/spectrum-10-high.tsv new file mode 100644 index 0000000..871394f --- /dev/null +++ b/acetaldehyde/Results_3states/spectrum-10-high.tsv @@ -0,0 +1,501 @@ +# Energy / 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9.085161963485593e-210 +9.091424721328266 3.107700513462546e-213 diff --git a/acetaldehyde/Results_3states/spectrum-10-low.tsv b/acetaldehyde/Results_3states/spectrum-10-low.tsv new file mode 100644 index 0000000..51c17a0 --- /dev/null +++ b/acetaldehyde/Results_3states/spectrum-10-low.tsv @@ -0,0 +1,501 @@ +# Energy / (eV) Cross section / cm² per molecule, gaussian broadening, width = 0.05 eV +2.42367638841051 6.37142959112617e-216 +2.436020597883466 1.0176878905538203e-212 +2.448364807356422 1.5294007325285753e-209 +2.4607090168293784 2.1625041477841647e-206 +2.4730532263023344 2.876878845113076e-203 +2.4853974357752904 3.600934025785706e-200 +2.4977416452482464 4.240701703599735e-197 +2.510085854721203 4.6988248096183797e-194 +2.522430064194159 4.8985748662947977e-191 +2.534774273667115 4.804843148281559e-188 +2.547118483140071 4.43422420424814e-185 +2.5594626926130273 3.850215604659403e-182 +2.5718069020859833 3.145440104439333e-179 +2.5841511115589393 2.4177242022623632e-176 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2.924704742710667e-163 +8.74576369156095 3.757797406524614e-166 +8.758547659599012 4.522660879519465e-169 +8.771331627637075 5.0987534916170785e-172 +8.78411559567514 5.384474643349288e-175 +8.7968995637132 5.326378019916112e-178 +8.809683531751265 4.935486454143539e-181 +8.822467499789326 4.283879755329029e-184 +8.83525146782739 3.4830034849101303e-187 +8.848035435865452 2.6526495335066616e-190 +8.860819403903516 1.8924097207458575e-193 +8.873603371941577 1.264619268034691e-196 +8.886387339979642 7.916145135063827e-200 +8.899171308017703 4.6416996007275457e-203 +8.911955276055767 2.549468452319842e-206 +8.92473924409383 1.311691134191264e-209 +8.937523212131893 6.321539458437495e-213 diff --git a/acetaldehyde/Results_3states/spectrum-3-low.tsv b/acetaldehyde/Results_3states/spectrum-3-low.tsv new file mode 100644 index 0000000..f193a1d --- /dev/null +++ b/acetaldehyde/Results_3states/spectrum-3-low.tsv @@ -0,0 +1,501 @@ +# Energy / (eV) Cross section / cm² per molecule, gaussian broadening, width = 0.05 eV +2.5383369182621225 2.90429278928937e-215 +2.5501922724456003 3.467858516328697e-212 +2.562047626629078 3.9144108726606284e-209 +2.573902980812556 4.17691379332641e-206 +2.585758334996034 4.2133610824195605e-203 +2.5976136891795116 4.017777769319807e-200 +2.6094690433629895 3.621822879589332e-197 +2.6213243975464673 3.0864025481544113e-194 +2.633179751729945 2.486348458065315e-191 +2.645035105913423 1.8934571630864644e-188 +2.6568904600969008 1.3631167004969857e-185 +2.6687458142803786 9.276724467648584e-183 +2.6806011684638564 5.968158398153073e-180 +2.6924565226473343 3.6296946301800042e-177 +2.704311876830812 2.086814767406064e-174 +2.71616723101429 1.1341794608404509e-171 +2.7280225851977677 5.827250927526678e-169 +2.7398779393812456 2.8302821056324776e-166 +2.7517332935647234 1.2995105090357841e-163 +2.7635886477482012 5.640452299905225e-161 +2.775444001931679 2.3143664779533407e-158 +2.787299356115157 8.977065502629539e-156 +2.7991547102986347 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b/acetaldehyde/Results_3states/spectrum-5-high.tsv @@ -0,0 +1,501 @@ +# Energy / (eV) Cross section / cm² per molecule, gaussian broadening, width = 0.05 eV +2.347984072802368 1.382179091108527e-216 +2.361614189093706 4.7437112197258634e-213 +2.3752443053850434 1.5114676733257185e-209 +2.3888744216763813 4.4710155426269713e-206 +2.402504537967719 1.2278355185814556e-202 +2.4161346542590567 3.1304076880508182e-199 +2.4297647705503946 7.409489839819831e-196 +2.443394886841732 1.6281799729030647e-192 +2.45702500313307 3.3215684478115997e-189 +2.470655119424408 6.290869854719439e-186 +2.4842852357157454 1.1061267395175191e-182 +2.4979153520070834 1.8056175939277687e-179 +2.5115454682984213 2.7363608039452037e-176 +2.5251755845897588 3.849883965815385e-173 +2.5388057008810967 5.028617655158781e-170 +2.552435817172434 6.097843691230423e-167 +2.566065933463772 6.864843736049664e-164 +2.57969604975511 7.174831733610466e-161 +2.5933261660464475 6.9617669525691696e-158 +2.6069562823377854 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b/acetaldehyde/Results_3states/spectrum-50-low.tsv @@ -0,0 +1,501 @@ +# Energy / (eV) Cross section / cm² per molecule, gaussian broadening, width = 0.05 eV +2.1242422992619057 6.6531319626354425e-217 +2.1372970198331043 1.6217317187862202e-213 +2.150351740404303 3.692545902945936e-210 +2.1634064609755015 7.853564469572051e-207 +2.1764611815467 1.5602771272627702e-203 +2.1895159021178987 2.89554747116524e-200 +2.2025706226890973 5.0194213687522185e-197 +2.215625343260296 8.12775566683082e-194 +2.2286800638314945 1.229367258298998e-190 +2.241734784402693 1.7369473872417242e-187 +2.2547895049738917 2.2923752112009868e-184 +2.2678442255450904 2.8260429754070827e-181 +2.280898946116289 3.2543618387339405e-178 +2.2939536666874876 3.500635832859168e-175 +2.307008387258686 3.517402336633973e-172 +2.320063107829885 3.3013470397579525e-169 +2.3331178284010834 2.894371884332439e-166 +2.346172548972282 2.3703446650523986e-163 +2.35922726954348 1.8132708833140354e-160 +2.3722819901146788 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+8.599383702576407 3.528886373927585e-204 +8.612438423147607 1.6587763071168585e-207 +8.625493143718806 7.283449969312826e-211 +8.638547864290004 2.987344968633361e-214 From 5ee12a1706da155b0287ac677a4e954aedcc99dc Mon Sep 17 00:00:00 2001 From: Daniel Hollas Date: Mon, 19 May 2025 18:34:11 +0100 Subject: [PATCH 35/43] Remove acetaldehyde folder --- acetaldehyde/README.md | 37 - .../Results_1state/spectrum-1-geom-low.tsv | 501 - .../Results_1state/spectrum-1-geom.tsv | 501 - .../Results_1state/spectrum-10-geom-low.tsv | 501 - .../Results_1state/spectrum-10-geoms.tsv | 501 - .../Results_1state/spectrum-3-geom-low.tsv | 501 - .../Results_1state/spectrum-3-geoms.tsv | 501 - .../Results_1state/spectrum-30-geom-low.tsv | 501 - .../Results_1state/spectrum-30-geoms.tsv | 501 - .../Results_1state/spectrum-5-geom-low.tsv | 501 - .../Results_1state/spectrum-5-geoms.tsv | 501 - .../Results_1state/spectrum-50-geom-low.tsv | 501 - .../Results_1state/spectrum-50-geoms.tsv | 501 - 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acetaldehyde/subsamples_1state/reduced_samples_5.xyz delete mode 100644 acetaldehyde/subsamples_1state/reduced_samples_50.xyz diff --git a/acetaldehyde/README.md b/acetaldehyde/README.md deleted file mode 100644 index ca8743d..0000000 --- a/acetaldehyde/README.md +++ /dev/null @@ -1,37 +0,0 @@ -# Acetaldehyde Module: Example Usage - -This folder contains all the necessary data to reproduce an exemplar usage of the module for the photoabsorption cross-section calculation of acetaldehyde. - -## Files and Their Descriptions - -### `optfreq_mp2_vtz.out` -- Output file from an ORCA 5 optimization frequency calculation of acetaldehyde. -- This file was inputted into the [**Harmonwig**](https://github.com/ispg-group/harmonwig) program to generate a Wigner sample of geometries. - -### `harmonix_samples.xyz` -- Contains 2000 Wigner-sampled acetaldehyde geometries. -- This file serves as an input for the **AtmoSpec** program. - -### `acetaldehyde_course.json` -- A `.json` file containing oscillator strengths and excitation energies for each geometry. -- Extracted from **AtmoSpec**. - -### `subsamples/subsamples_1state` -- Directory containing `.xyz` files of subset geometries. -- These geometries were prepared using the **PyNEAppLES** module in `repsample_acetylcall.py` and are ready for input back into **AtmoSpec**. - -### `Results_1state` and `Results_3states` -- Contain `.tsv` files with the resultant photoabsorption cross-sections. - - **High Theory Level:** EOM-CCSD. - - **Low Theory Level:** TDA/TDDFT. -- These results are provided for each tested geometry count. - ---- - -## Workflow Overview - -1. **Geometry Optimization:** Start with the `optfreq_mp2_vtz.out` output file from ORCA 5. -2. **Wigner Sampling:** Use the **Harmonwig** program to create a Wigner sample (`harmonic_samples.xyz`). -3. **Spectral Analysis:** Input Wigner-sampled geometries into **AtmoSpec** to generate oscillator strength data (`acetaldehyde_course.json`). -4. **Subset Selection:** Run `repsample_acetylcall.py` to select representative subsets of geometries, generating new, pruned, .xyz AtmoSpec input files. -5. **Cross-Section Calculation:** Analyze the subsets using **AtmoSpec** at both EOM-CCSD and TDA/TDDFT theory levels, saving results into `.tsv` files. diff --git a/acetaldehyde/Results_1state/spectrum-1-geom-low.tsv b/acetaldehyde/Results_1state/spectrum-1-geom-low.tsv deleted file mode 100644 index 9155371..0000000 --- a/acetaldehyde/Results_1state/spectrum-1-geom-low.tsv +++ /dev/null @@ -1,501 +0,0 @@ -# Energy / (eV) Cross section / cm² per molecule, gaussian broadening, width = 0.05 eV -2.7999806424682836 1.9565180786931545e-216 -2.811148319505795 1.551269990861681e-213 -2.8223159965433062 1.170106396280706e-210 -2.8334836735808175 8.396489549880267e-208 -2.844651350618329 5.731978944973151e-205 -2.85581902765584 3.7225955798379607e-202 -2.8669867046933515 2.2999667863403858e-199 -2.8781543817308632 1.3518599683585334e-196 -2.8893220587683746 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5.53126008 5.10056243 1.00800000 -H 7.13105036 5.00045281 5.75502637 1.00800000 -7 -Properties=species:S:1:pos:R:3:masses:R:1 pbc="F F F" -C 5.38995892 6.11342770 5.89737946 12.01100000 -C 6.85400825 5.98659965 5.93133826 12.01100000 -O 7.60787018 7.01804178 5.87072013 15.99900000 -H 5.06313927 7.17609579 5.98858438 1.00800000 -H 4.99467996 5.45636788 6.66658271 1.00800000 -H 5.02085686 5.60431744 4.86262494 1.00800000 -H 7.44115129 4.99573652 5.90367607 1.00800000 -7 -Properties=species:S:1:pos:R:3:masses:R:1 pbc="F F F" -C 5.37576197 6.08721997 5.88920613 12.01100000 -C 6.87493553 5.98948949 5.90812356 12.01100000 -O 7.61021451 7.02751863 5.88035454 15.99900000 -H 5.18288742 7.00248314 5.99380582 1.00800000 -H 4.93844084 5.61150973 6.81398792 1.00800000 -H 5.06099148 5.72336150 4.89914746 1.00800000 -H 7.22010653 5.02259768 5.93561895 1.00800000 diff --git a/acetaldehyde/optfreq_mp2_vtz.out b/acetaldehyde/optfreq_mp2_vtz.out deleted file mode 100644 index aedecd6..0000000 --- a/acetaldehyde/optfreq_mp2_vtz.out +++ /dev/null @@ -1,5084 +0,0 @@ - - ***************** - * O R C A * - ***************** - - #, - ### - #### - ##### - ###### - ########, - ,,################,,,,, - ,,#################################,, - ,,##########################################,, - ,#########################################, ''#####, - ,#############################################,, '####, - ,##################################################,,,,####, - ,###########'''' ''''############################### - ,#####'' ,,,,##########,,,, '''####''' '#### - ,##' ,,,,###########################,,, '## - ' ,,###'''' '''############,,, - ,,##'' '''############,,,, ,,,,,,###'' - ,#'' '''#######################''' - ' ''''####'''' - ,#######, #######, ,#######, ## - ,#' '#, ## ## ,#' '#, #''# ###### ,####, - ## ## ## ,#' ## #' '# # #' '# - ## ## ####### ## ,######, #####, # # - '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# - '#######' ## ## '#######' #' '# #####' # '####' - - - - ####################################################### - # -***- # - # Department of theory and spectroscopy # - # Directorship and core code : Frank Neese # - # Max Planck Institute fuer Kohlenforschung # - # Kaiser Wilhelm Platz 1 # - # D-45470 Muelheim/Ruhr # - # Germany # - # # - # All rights reserved # - # -***- # - ####################################################### - - - Program Version 5.0.4 - RELEASE - - - - With contributions from (in alphabetic order): - Daniel Aravena : Magnetic Suceptibility - Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) - Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum - Ute Becker : Parallelization - Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD - Martin Brehm : Molecular dynamics - Dmytro Bykov : SCF Hessian - Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE - Dipayan Datta : RHF DLPNO-CCSD density - Achintya Kumar Dutta : EOM-CC, STEOM-CC - Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI - Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme - Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization - Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods - Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals - Lee Huntington : MR-EOM, pCC - Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM - Marcus Kettner : VPT2 - Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K - Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian - Martin Krupicka : Initial AUTO-CI - Lucas Lang : DCDCAS - Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC - Dagmar Lenk : GEPOL surface, SMD - Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization - Dimitrios Manganas : Further ROCIS development; embedding schemes - Dimitrios Pantazis : SARC Basis sets - Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients - Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS - Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient - Christoph Reimann : Effective Core Potentials - Marius Retegan : Local ZFS, SOC - Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples - Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB - Michael Roemelt : Original ROCIS implementation - Masaaki Saitow : Open-shell DLPNO-CCSD energy and density - Barbara Sandhoefer : DKH picture change effects - Avijit Sen : IP-ROCIS - Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI - Bernardo de Souza : ESD, SOC TD-DFT - Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response - Willem Van den Heuvel : Paramagnetic NMR - Boris Wezisla : Elementary symmetry handling - Frank Wennmohs : Technical directorship - - - We gratefully acknowledge several colleagues who have allowed us to - interface, adapt or use parts of their codes: - Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, - C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF - Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods - Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG - Ulf Ekstrom : XCFun DFT Library - Mihaly Kallay : mrcc (arbitrary order and MRCC methods) - Jiri Pittner, Ondrej Demel : Mk-CCSD - Frank Weinhold : gennbo (NPA and NBO analysis) - Christopher J. Cramer and Donald G. Truhlar : smd solvation model - Lars Goerigk : TD-DFT with DH, B97 family of functionals - V. Asgeirsson, H. Jonsson : NEB implementation - FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT - MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, - LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, - nearIR, NL-DFT gradient (VV10), updates on ESD, - ML-optimized integration grids - S Lehtola, MJT Oliveira, MAL Marques : LibXC Library - Liviu Ungur et al : ANISO software - - - Your calculation uses the libint2 library for the computation of 2-el integrals - For citations please refer to: http://libint.valeyev.net - - Your ORCA version has been built with support for libXC version: 5.1.0 - For citations please refer to: https://tddft.org/programs/libxc/ - - This ORCA versions uses: - CBLAS interface : Fast vector & matrix operations - LAPACKE interface : Fast linear algebra routines - SCALAPACK package : Parallel linear algebra routines - Shared memory : Shared parallel matrices - BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED - Core in use : SkylakeX - Copyright (c) 2011-2014, The OpenBLAS Project - - - - -*************************************** -The coordinates will be read from file: aiida.coords.xyz -*************************************** - - -================================================================================ - ------ Orbital basis set information ----- -Your calculation utilizes the basis: cc-pVTZ - H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 - T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989) - He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 - D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994) - Li-Be, Na-Mg : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 - B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011) - Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 - D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993) - Ca : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017 - J. Koput, K. A. Peterson, J. Phys. Chem. 106, 9595 (2002) - Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 - N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005) - N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006) - Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 - A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999) - Y : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 - K. A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124101 (2007) - Ag, Au : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017 - K. A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005) - ------ AuxC basis set information ----- -Your calculation utilizes the auxiliary basis: cc-pVTZ/C - Obtained from the EMSL Basis Set Exchange (bse.pnl.gov) Feb. 2017 - H-He, B-F, Al-Ar, Ga-Kr : F. Weigend, A. Kohn, C. Hattig, J. Chem. Phys. 116, 3175 (2002) - Li-Be, Na-Mg : C. Haettig, Phys. Chem. Chem. Phys. 7, 59 (2005) - Ne : C. Haettig, Phys. Chem. Chem. Phys. 7, 59 (2005) - F. Weigend, A. Kohn, C. Hattig, J. Chem. Phys. 116, 3175 (2002) - Sc-Zn : J. G. Hill, J. A. Platts, J. Chem. Phys. 128, 044104 (2008) - -================================================================================ - WARNINGS - Please study these warnings very carefully! -================================================================================ - - -WARNING: Geometry Optimization - ===> : Switching off AutoStart - For restart on a previous wavefunction, please use MOREAD - -INFO : the flag for use of the SHARK integral package has been found! - -================================================================================ - INPUT FILE -================================================================================ -NAME = aiida.inp -| 1> ### Generated by AiiDA-ORCA Plugin ### -| 2> ! cc-pVTZ MP2 Opt AnFreq NoFrozenCore cc-pVTZ/C -| 3> %mp2 -| 4> maxcore 3000 -| 5> end -| 6> -| 7> %pal -| 8> nproc 4 -| 9> end -| 10> -| 11> %scf -| 12> ConvForced true -| 13> convergence tight -| 14> end -| 15> -| 16> * xyzfile 0 1 aiida.coords.xyz -| 17> -| 18> ****END OF INPUT**** -================================================================================ - - ***************************** - * Geometry Optimization Run * - ***************************** - -Geometry optimization settings: -Update method Update .... BFGS -Choice of coordinates CoordSys .... Z-matrix Internals -Initial Hessian InHess .... Almoef's Model - -Convergence Tolerances: -Energy Change TolE .... 5.0000e-06 Eh -Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr -RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr -Max. Displacement TolMAXD .... 4.0000e-03 bohr -RMS Displacement TolRMSD .... 2.0000e-03 bohr -Strict Convergence .... False ------------------------------------------------------------------------------- - ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------- - -The optimization will be done in new redundant internal coordinates -Making redundant internal coordinates ... (new redundants) done -Evaluating the initial hessian ... (Almloef) done -Evaluating the coordinates ... done -Calculating the B-matrix .... done -Calculating the G-matrix .... done -Diagonalizing the G-matrix .... done -The first mode is .... 6 -The number of degrees of freedom .... 15 - - ----------------------------------------------------------------- - Redundant Internal Coordinates - - - ----------------------------------------------------------------- - Definition Initial Value Approx d2E/dq - ----------------------------------------------------------------- - 1. B(C 1,C 0) 1.4976 0.420839 - 2. B(O 2,C 1) 1.2265 1.020163 - 3. B(H 3,C 0) 1.0928 0.356446 - 4. B(H 4,C 0) 1.0924 0.356884 - 5. B(H 5,C 0) 1.0924 0.356884 - 6. B(H 6,C 1) 1.1031 0.343233 - 7. A(H 3,C 0,H 4) 109.4376 0.289966 - 8. A(C 1,C 0,H 4) 109.1030 0.330260 - 9. A(C 1,C 0,H 3) 110.0680 0.330193 - 10. A(C 1,C 0,H 5) 109.1030 0.330260 - 11. A(H 3,C 0,H 5) 109.4376 0.289966 - 12. A(H 4,C 0,H 5) 109.6779 0.290021 - 13. A(O 2,C 1,H 6) 120.9545 0.378802 - 14. A(C 0,C 1,H 6) 115.5975 0.328140 - 15. A(C 0,C 1,O 2) 123.4480 0.439896 - 16. D(O 2,C 1,C 0,H 4) -120.0967 0.013094 - 17. D(O 2,C 1,C 0,H 5) 120.0967 0.013094 - 18. D(H 6,C 1,C 0,H 3) -180.0000 0.013094 - 19. D(H 6,C 1,C 0,H 4) 59.9033 0.013094 - 20. D(H 6,C 1,C 0,H 5) -59.9033 0.013094 - 21. D(O 2,C 1,C 0,H 3) 0.0000 0.013094 - ----------------------------------------------------------------- - -Number of atoms .... 7 -Number of degrees of freedom .... 21 - - ************************************************************* - * GEOMETRY OPTIMIZATION CYCLE 1 * - ************************************************************* ---------------------------------- -CARTESIAN COORDINATES (ANGSTROEM) ---------------------------------- - C 5.382813 6.091710 5.893111 - C 6.878532 6.017258 5.893111 - O 7.604617 7.005789 5.893111 - H 5.059336 7.135512 5.893111 - H 5.000000 5.592475 6.786222 - H 5.000000 5.592474 5.000000 - H 7.305059 5.000000 5.893111 - ----------------------------- -CARTESIAN COORDINATES (A.U.) ----------------------------- - NO LB ZA FRAG MASS X Y Z - 0 C 6.0000 0 12.011 10.172042 11.511664 11.136366 - 1 C 6.0000 0 12.011 12.998541 11.370969 11.136366 - 2 O 8.0000 0 15.999 14.370644 13.239022 11.136366 - 3 H 1.0000 0 1.008 9.560759 13.484163 11.136365 - 4 H 1.0000 0 1.008 9.448631 10.568245 12.824101 - 5 H 1.0000 0 1.008 9.448631 10.568245 9.448631 - 6 H 1.0000 0 1.008 13.804561 9.448631 11.136366 - --------------------------------- -INTERNAL COORDINATES (ANGSTROEM) --------------------------------- - C 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 1.497570912021 0.00000000 0.00000000 - O 2 1 0 1.226537296155 123.44798987 0.00000000 - H 1 2 3 1.092776268224 110.06800522 0.00000000 - H 1 2 3 1.092441785262 109.10295613 239.90330103 - H 1 2 3 1.092441792773 109.10295742 120.09672874 - H 2 1 3 1.103058825768 115.59751910 179.99999628 - ---------------------------- -INTERNAL COORDINATES (A.U.) ---------------------------- - C 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 2.829998889847 0.00000000 0.00000000 - O 2 1 0 2.317819582774 123.44798987 0.00000000 - H 1 2 3 2.065047872592 110.06800522 0.00000000 - H 1 2 3 2.064415791397 109.10295613 239.90330103 - H 1 2 3 2.064415805592 109.10295742 120.09672874 - H 2 1 3 2.084479090305 115.59751910 179.99999628 - ---------------------- -BASIS SET INFORMATION ---------------------- -There are 3 groups of distinct atoms - - Group 1 Type C : 18s5p2d1f contracted to 4s3p2d1f pattern {8811/311/11/1} - Group 2 Type O : 18s5p2d1f contracted to 4s3p2d1f pattern {8811/311/11/1} - Group 3 Type H : 5s2p1d contracted to 3s2p1d pattern {311/11/1} - -Atom 0C basis set group => 1 -Atom 1C basis set group => 1 -Atom 2O basis set group => 2 -Atom 3H basis set group => 3 -Atom 4H basis set group => 3 -Atom 5H basis set group => 3 -Atom 6H basis set group => 3 ---------------------------------- -AUXILIARY/C BASIS SET INFORMATION ---------------------------------- -There are 3 groups of distinct atoms - - Group 1 Type C : 8s6p5d3f1g contracted to 8s6p5d3f1g pattern {11111111/111111/11111/111/1} - Group 2 Type O : 8s6p5d3f1g contracted to 8s6p5d3f1g pattern {11111111/111111/11111/111/1} - Group 3 Type H : 4s3p2d1f contracted to 4s3p2d1f pattern {1111/111/11/1} - -Atom 0C basis set group => 1 -Atom 1C basis set group => 1 -Atom 2O basis set group => 2 -Atom 3H basis set group => 3 -Atom 4H basis set group => 3 -Atom 5H basis set group => 3 -Atom 6H basis set group => 3 - - - ************************************************************ - * Program running with 4 parallel MPI-processes * - * working on a common directory * - ************************************************************ ------------------------------------------------------------------------------- - ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - ___ - / \ - P O W E R E D B Y - - / \ - | | | _ _ __ _____ __ __ - | | | | | | | / \ | _ \ | | / | - \ \/ | | | | / \ | | | | | | / / - / \ \ | |__| | / /\ \ | |_| | | |/ / - | | | | __ | / /__\ \ | / | \ - | | | | | | | | __ | | \ | |\ \ - \ / | | | | | | | | | |\ \ | | \ \ - \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - - - O R C A' S B I G F R I E N D - - & - - I N T E G R A L F E E D E R - - - v1 FN, 2020, v2 2021 ------------------------------------------------------------------------------- - - -Reading SHARK input file aiida.SHARKINP.tmp ... ok ----------------------- -SHARK INTEGRAL PACKAGE ----------------------- - -Number of atoms ... 7 -Number of basis functions ... 164 -Number of shells ... 72 -Maximum angular momentum ... 3 -Integral batch strategy ... SHARK/LIBINT Hybrid -RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) -Printlevel ... 1 -Contraction scheme used ... PARTIAL GENERAL contraction -Coulomb Range Separation ... NOT USED -Exchange Range Separation ... NOT USED -Finite Nucleus Model ... NOT USED -Auxiliary Coulomb fitting basis ... NOT available -Auxiliary J/K fitting basis ... NOT available -Auxiliary Correlation fitting basis ... AVAILABLE - # of basis functions in Aux-C ... 363 - # of shells in Aux-C ... 109 - Maximum angular momentum in Aux-C ... 4 -Auxiliary 'external' fitting basis ... NOT available -Integral threshold ... 2.500000e-11 -Primitive cut-off ... 2.500000e-12 -Primitive pair pre-selection threshold ... 2.500000e-12 - -Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 72 -Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 54 -Organizing shell pair data ... done ( 0.0 sec) -Shell pair information -Total number of shell pairs ... 2628 -Shell pairs after pre-screening ... 2425 -Total number of primitive shell pairs ... 3762 -Primitive shell pairs kept ... 3247 - la=0 lb=0: 747 shell pairs - la=1 lb=0: 688 shell pairs - la=1 lb=1: 153 shell pairs - la=2 lb=0: 400 shell pairs - la=2 lb=1: 170 shell pairs - la=2 lb=2: 55 shell pairs - la=3 lb=0: 125 shell pairs - la=3 lb=1: 51 shell pairs - la=3 lb=2: 30 shell pairs - la=3 lb=3: 6 shell pairs - -Calculating one electron integrals ... done ( 0.0 sec) -Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.0 sec) -Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 69.474369960715 Eh - -SHARK setup successfully completed in 0.2 seconds - -Maximum memory used throughout the entire GTOINT-calculation: 19.1 MB - - - ************************************************************ - * Program running with 4 parallel MPI-processes * - * working on a common directory * - ************************************************************ -------------------------------------------------------------------------------- - ORCA SCF -------------------------------------------------------------------------------- - ------------- -SCF SETTINGS ------------- -Hamiltonian: - Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) - - -General Settings: - Integral files IntName .... aiida - Hartree-Fock type HFTyp .... RHF - Total Charge Charge .... 0 - Multiplicity Mult .... 1 - Number of Electrons NEL .... 24 - Basis Dimension Dim .... 146 - Nuclear Repulsion ENuc .... 69.4743699607 Eh - -Convergence Acceleration: - DIIS CNVDIIS .... on - Start iteration DIISMaxIt .... 12 - Startup error DIISStart .... 0.200000 - # of expansion vecs DIISMaxEq .... 5 - Bias factor DIISBfac .... 1.050 - Max. coefficient DIISMaxC .... 10.000 - Trust-Rad. Augm. Hess. CNVTRAH .... auto - Auto Start mean grad. ratio tolernc. .... 1.125000 - Auto Start start iteration .... 20 - Auto Start num. interpolation iter. .... 10 - Max. Number of Micro iterations .... 16 - Max. Number of Macro iterations .... Maxiter - #DIIS iter - Number of Davidson start vectors .... 2 - Converg. threshold I (grad. norm) .... 1.000e-05 - Converg. threshold II (energy diff.) .... 1.000e-08 - Grad. Scal. Fac. for Micro threshold .... 0.100 - Minimum threshold for Micro iter. .... 0.010 - NR start threshold (gradient norm) .... 0.001 - Initial trust radius .... 0.400 - Minimum AH scaling param. (alpha) .... 1.000 - Maximum AH scaling param. (alpha) .... 1000.000 - Orbital update algorithm .... Taylor - White noise on init. David. guess .... on - Maximum white noise .... 0.010 - Quad. conv. algorithm .... NR - SOSCF CNVSOSCF .... on - Start iteration SOSCFMaxIt .... 150 - Startup grad/error SOSCFStart .... 0.003300 - Level Shifting CNVShift .... on - Level shift para. LevelShift .... 0.2500 - Turn off err/grad. ShiftErr .... 0.0010 - Zerner damping CNVZerner .... off - Static damping CNVDamp .... on - Fraction old density DampFac .... 0.7000 - Max. Damping (<1) DampMax .... 0.9800 - Min. Damping (>=0) DampMin .... 0.0000 - Turn off err/grad. DampErr .... 0.1000 - Fernandez-Rico CNVRico .... off - -SCF Procedure: - Maximum # iterations MaxIter .... 125 - SCF integral mode SCFMode .... Direct - Integral package .... SHARK and LIBINT hybrid scheme - Reset frequency DirectResetFreq .... 20 - Integral Threshold Thresh .... 2.500e-11 Eh - Primitive CutOff TCut .... 2.500e-12 Eh - -Convergence Tolerance: - Convergence Check Mode ConvCheckMode .... Total+1el-Energy - Convergence forced ConvForced .... 1 - Energy Change TolE .... 1.000e-08 Eh - 1-El. energy change .... 1.000e-05 Eh - Orbital Gradient TolG .... 1.000e-05 - Orbital Rotation angle TolX .... 1.000e-05 - DIIS Error TolErr .... 5.000e-07 - - -Diagonalization of the overlap matrix: -Smallest eigenvalue ... 1.020e-03 -Time for diagonalization ... 0.004 sec -Threshold for overlap eigenvalues ... 1.000e-08 -Number of eigenvalues below threshold ... 0 -Time for construction of square roots ... 0.002 sec -Total time needed ... 0.007 sec - -Time for model grid setup = 0.025 sec - ------------------------------- -INITIAL GUESS: MODEL POTENTIAL ------------------------------- -Loading Hartree-Fock densities ... done -Calculating cut-offs ... done -Initializing the effective Hamiltonian ... done -Setting up the integral package (SHARK) ... done -Starting the Coulomb interaction ... done ( 0.0 sec) -Reading the grid ... done -Mapping shells ... done -Starting the XC term evaluation ... done ( 0.0 sec) -Transforming the Hamiltonian ... done ( 0.0 sec) -Diagonalizing the Hamiltonian ... done ( 0.0 sec) -Back transforming the eigenvectors ... done ( 0.0 sec) -Now organizing SCF variables ... done - ------------------ - INITIAL GUESS DONE ( 0.1 sec) - ------------------ --------------- -SCF ITERATIONS --------------- -ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp - *** Starting incremental Fock matrix formation *** - 0 -152.8072114218 0.000000000000 0.03467103 0.00099895 0.3233833 0.7000 - 1 -152.8661110208 -0.058899599044 0.03032729 0.00078069 0.1977303 0.7000 - ***Turning on DIIS*** - 2 -152.9005714486 -0.034460427784 0.01568768 0.00047317 0.1139639 0.7000 - 3 -153.2390163861 -0.338444937492 0.03764453 0.00084526 0.0827330 0.0000 - 4 -152.9529540825 0.286062303554 0.01437050 0.00025455 0.0081194 0.0000 - 5 -152.9767724125 -0.023818330009 0.00777428 0.00015168 0.0040715 0.0000 - 6 -152.9723584791 0.004413933452 0.00365855 0.00007500 0.0035244 0.0000 - *** Initiating the SOSCF procedure *** - *** Shutting down DIIS *** - *** Re-Reading the Fockian *** - *** Removing any level shift *** -ITER Energy Delta-E Grad Rot Max-DP RMS-DP - 7 -152.97137763 0.0009808498 0.001044 0.001044 0.002076 0.000043 - *** Restarting incremental Fock matrix formation *** - 8 -152.97214361 -0.0007659790 0.000463 0.000728 0.000904 0.000020 - 9 -152.97214519 -0.0000015771 0.000219 0.000812 0.000939 0.000021 - 10 -152.97214589 -0.0000007090 0.000052 0.000077 0.000121 0.000003 - 11 -152.97214591 -0.0000000183 0.000038 0.000044 0.000031 0.000001 - 12 -152.97214592 -0.0000000091 0.000005 0.000009 0.000012 0.000000 - ***Gradient check signals convergence*** - ***Rediagonalizing the Fockian in SOSCF/NRSCF*** - - ***************************************************** - * SUCCESS * - * SCF CONVERGED AFTER 13 CYCLES * - ***************************************************** - - ----------------- -TOTAL SCF ENERGY ----------------- - -Total Energy : -152.97214592 Eh -4162.58371 eV - -Components: -Nuclear Repulsion : 69.47436996 Eh 1890.49372 eV -Electronic Energy : -222.44651588 Eh -6053.07743 eV -One Electron Energy: -345.44587722 Eh -9400.06021 eV -Two Electron Energy: 122.99936134 Eh 3346.98278 eV - -Virial components: -Potential Energy : -305.66005058 Eh -8317.43283 eV -Kinetic Energy : 152.68790465 Eh 4154.84911 eV -Virial Ratio : 2.00186158 - - ---------------- -SCF CONVERGENCE ---------------- - - Last Energy change ... -2.5426e-10 Tolerance : 1.0000e-08 - Last MAX-Density change ... 3.3536e-06 Tolerance : 1.0000e-07 - Last RMS-Density change ... 7.8595e-08 Tolerance : 5.0000e-09 - Last Orbital Gradient ... 1.6675e-06 Tolerance : 1.0000e-05 - Last Orbital Rotation ... 3.7166e-06 Tolerance : 1.0000e-05 - - **** THE GBW FILE WAS UPDATED (aiida.gbw) **** - **** DENSITY aiida.scfp WAS UPDATED **** - **** ENERGY FILE WAS UPDATED (aiida.en.tmp) **** - **** THE GBW FILE WAS UPDATED (aiida.gbw) **** - **** DENSITY aiida.scfp WAS UPDATED **** ----------------- -ORBITAL ENERGIES ----------------- - - NO OCC E(Eh) E(eV) - 0 2.0000 -20.556735 -559.3772 - 1 2.0000 -11.336791 -308.4898 - 2 2.0000 -11.242391 -305.9210 - 3 2.0000 -1.380682 -37.5703 - 4 2.0000 -1.023152 -27.8414 - 5 2.0000 -0.803525 -21.8650 - 6 2.0000 -0.670469 -18.2444 - 7 2.0000 -0.618937 -16.8421 - 8 2.0000 -0.608482 -16.5576 - 9 2.0000 -0.556872 -15.1532 - 10 2.0000 -0.497899 -13.5485 - 11 2.0000 -0.427632 -11.6365 - 12 0.0000 0.137664 3.7460 - 13 0.0000 0.138588 3.7712 - 14 0.0000 0.173419 4.7190 - 15 0.0000 0.198745 5.4081 - 16 0.0000 0.217107 5.9078 - 17 0.0000 0.289823 7.8865 - 18 0.0000 0.320446 8.7198 - 19 0.0000 0.383422 10.4334 - 20 0.0000 0.403029 10.9670 - 21 0.0000 0.469373 12.7723 - 22 0.0000 0.479888 13.0584 - 23 0.0000 0.509152 13.8547 - 24 0.0000 0.576905 15.6984 - 25 0.0000 0.615323 16.7438 - 26 0.0000 0.618743 16.8369 - 27 0.0000 0.624701 16.9990 - 28 0.0000 0.646213 17.5843 - 29 0.0000 0.711278 19.3549 - 30 0.0000 0.728908 19.8346 - 31 0.0000 0.745495 20.2859 - 32 0.0000 0.822839 22.3906 - 33 0.0000 0.848323 23.0840 - 34 0.0000 0.906643 24.6710 - 35 0.0000 0.923369 25.1261 - 36 0.0000 0.949681 25.8421 - 37 0.0000 1.044900 28.4332 - 38 0.0000 1.134085 30.8600 - 39 0.0000 1.136335 30.9212 - 40 0.0000 1.159453 31.5503 - 41 0.0000 1.162195 31.6249 - 42 0.0000 1.193578 32.4789 - 43 0.0000 1.256943 34.2032 - 44 0.0000 1.262930 34.3661 - 45 0.0000 1.314914 35.7806 - 46 0.0000 1.360785 37.0289 - 47 0.0000 1.396830 38.0097 - 48 0.0000 1.413210 38.4554 - 49 0.0000 1.454612 39.5820 - 50 0.0000 1.506966 41.0066 - 51 0.0000 1.510335 41.0983 - 52 0.0000 1.586073 43.1592 - 53 0.0000 1.641835 44.6766 - 54 0.0000 1.660440 45.1829 - 55 0.0000 1.776362 48.3373 - 56 0.0000 1.900550 51.7166 - 57 0.0000 1.989040 54.1245 - 58 0.0000 2.072046 56.3832 - 59 0.0000 2.169865 59.0450 - 60 0.0000 2.343722 63.7759 - 61 0.0000 2.422241 65.9125 - 62 0.0000 2.439237 66.3750 - 63 0.0000 2.454988 66.8036 - 64 0.0000 2.531488 68.8853 - 65 0.0000 2.534248 68.9604 - 66 0.0000 2.637218 71.7623 - 67 0.0000 2.801002 76.2191 - 68 0.0000 2.832288 77.0705 - 69 0.0000 2.845827 77.4389 - 70 0.0000 2.946444 80.1768 - 71 0.0000 2.988854 81.3308 - 72 0.0000 3.037263 82.6481 - 73 0.0000 3.072824 83.6158 - 74 0.0000 3.089215 84.0618 - 75 0.0000 3.126332 85.0718 - 76 0.0000 3.175082 86.3984 - 77 0.0000 3.214509 87.4712 - 78 0.0000 3.247306 88.3637 - 79 0.0000 3.281649 89.2982 - 80 0.0000 3.282230 89.3140 - 81 0.0000 3.380938 92.0000 - 82 0.0000 3.401963 92.5721 - 83 0.0000 3.424493 93.1852 - 84 0.0000 3.446504 93.7841 - 85 0.0000 3.537564 96.2620 - 86 0.0000 3.568451 97.1025 - 87 0.0000 3.582484 97.4843 - 88 0.0000 3.620590 98.5213 - 89 0.0000 3.691648 100.4549 - 90 0.0000 3.724245 101.3418 - 91 0.0000 3.747377 101.9713 - 92 0.0000 3.778315 102.8132 - 93 0.0000 3.784826 102.9903 - 94 0.0000 3.818537 103.9077 - 95 0.0000 3.980374 108.3115 - 96 0.0000 4.021832 109.4396 - 97 0.0000 4.072380 110.8151 - 98 0.0000 4.083696 111.1230 - 99 0.0000 4.130764 112.4038 - 100 0.0000 4.138608 112.6172 - 101 0.0000 4.199572 114.2762 - 102 0.0000 4.214057 114.6703 - 103 0.0000 4.292393 116.8020 - 104 0.0000 4.313313 117.3712 - 105 0.0000 4.351384 118.4072 - 106 0.0000 4.445044 120.9558 - 107 0.0000 4.463826 121.4669 - 108 0.0000 4.507364 122.6516 - 109 0.0000 4.517456 122.9262 - 110 0.0000 4.593611 124.9985 - 111 0.0000 4.661304 126.8405 - 112 0.0000 4.683030 127.4317 - 113 0.0000 4.761929 129.5787 - 114 0.0000 4.884787 132.9218 - 115 0.0000 4.991535 135.8266 - 116 0.0000 5.111476 139.0903 - 117 0.0000 5.134874 139.7270 - 118 0.0000 5.151702 140.1849 - 119 0.0000 5.242197 142.6474 - 120 0.0000 5.353639 145.6799 - 121 0.0000 5.421979 147.5395 - 122 0.0000 5.487650 149.3265 - 123 0.0000 5.507970 149.8795 - 124 0.0000 5.584643 151.9659 - 125 0.0000 5.596956 152.3009 - 126 0.0000 5.608303 152.6097 - 127 0.0000 5.641439 153.5113 - 128 0.0000 5.685188 154.7018 - 129 0.0000 5.745424 156.3409 - 130 0.0000 5.901606 160.5909 - 131 0.0000 6.053127 164.7140 - 132 0.0000 6.204749 168.8398 - 133 0.0000 6.207293 168.9090 - 134 0.0000 6.222548 169.3241 - 135 0.0000 6.645880 180.8436 - 136 0.0000 6.653253 181.0442 - 137 0.0000 6.883202 187.3014 - 138 0.0000 6.918990 188.2753 - 139 0.0000 7.227286 196.6644 - 140 0.0000 7.333358 199.5508 - 141 0.0000 7.496499 203.9901 - 142 0.0000 7.534299 205.0187 - 143 0.0000 10.508189 285.9424 - 144 0.0000 13.244345 360.3969 - 145 0.0000 13.976956 380.3323 - - ******************************** - * MULLIKEN POPULATION ANALYSIS * - ******************************** - ------------------------ -MULLIKEN ATOMIC CHARGES ------------------------ - 0 C : -0.249600 - 1 C : 0.211413 - 2 O : -0.356714 - 3 H : 0.118463 - 4 H : 0.096539 - 5 H : 0.096539 - 6 H : 0.083360 -Sum of atomic charges: 0.0000000 - --------------------------------- -MULLIKEN REDUCED ORBITAL CHARGES --------------------------------- - 0 C s : 3.238383 s : 3.238383 - pz : 0.987083 p : 2.946298 - px : 0.908896 - py : 1.050319 - dz2 : 0.012876 d : 0.060575 - dxz : 0.007092 - dyz : 0.010894 - dx2y2 : 0.019546 - dxy : 0.010168 - f0 : 0.000103 f : 0.004344 - f+1 : 0.000810 - f-1 : 0.001196 - f+2 : 0.000189 - f-2 : -0.000025 - f+3 : 0.001449 - f-3 : 0.000623 - 1 C s : 3.232014 s : 3.232014 - pz : 0.631934 p : 2.357185 - px : 0.875403 - py : 0.849848 - dz2 : 0.010462 d : 0.183273 - dxz : 0.029001 - dyz : 0.027899 - dx2y2 : 0.073425 - dxy : 0.042485 - f0 : 0.001865 f : 0.016116 - f+1 : 0.000815 - f-1 : 0.000586 - f+2 : 0.000754 - f-2 : 0.002337 - f+3 : 0.004150 - f-3 : 0.005608 - 2 O s : 3.765889 s : 3.765889 - pz : 1.323847 p : 4.553254 - px : 1.692218 - py : 1.537189 - dz2 : 0.003259 d : 0.035269 - dxz : 0.004703 - dyz : 0.008658 - dx2y2 : 0.006902 - dxy : 0.011748 - f0 : 0.000167 f : 0.002302 - f+1 : 0.000120 - f-1 : 0.000195 - f+2 : 0.000049 - f-2 : 0.000483 - f+3 : 0.000752 - f-3 : 0.000536 - 3 H s : 0.852974 s : 0.852974 - pz : 0.008024 p : 0.026292 - px : 0.006811 - py : 0.011458 - dz2 : 0.000200 d : 0.002271 - dxz : 0.000039 - dyz : 0.000615 - dx2y2 : 0.000651 - dxy : 0.000767 - 4 H s : 0.870843 s : 0.870843 - pz : 0.009593 p : 0.030280 - px : 0.011651 - py : 0.009036 - dz2 : 0.000619 d : 0.002338 - dxz : 0.000636 - dyz : 0.000531 - dx2y2 : 0.000330 - dxy : 0.000221 - 5 H s : 0.870843 s : 0.870843 - pz : 0.009593 p : 0.030280 - px : 0.011651 - py : 0.009036 - dz2 : 0.000619 d : 0.002338 - dxz : 0.000636 - dyz : 0.000531 - dx2y2 : 0.000330 - dxy : 0.000221 - 6 H s : 0.894651 s : 0.894651 - pz : 0.003949 p : 0.019750 - px : 0.009087 - py : 0.006714 - dz2 : 0.000181 d : 0.002239 - dxz : 0.000041 - dyz : 0.000300 - dx2y2 : 0.000705 - dxy : 0.001013 - - - ******************************* - * LOEWDIN POPULATION ANALYSIS * - ******************************* - ----------------------- -LOEWDIN ATOMIC CHARGES ----------------------- - 0 C : 0.103661 - 1 C : -0.129176 - 2 O : 0.122882 - 3 H : -0.014332 - 4 H : -0.018094 - 5 H : -0.018094 - 6 H : -0.046848 - -------------------------------- -LOEWDIN REDUCED ORBITAL CHARGES -------------------------------- - 0 C s : 2.669039 s : 2.669039 - pz : 0.978599 p : 2.917819 - px : 0.949317 - py : 0.989903 - dz2 : 0.054547 d : 0.280992 - dxz : 0.045159 - dyz : 0.043250 - dx2y2 : 0.080531 - dxy : 0.057504 - f0 : 0.001277 f : 0.028489 - f+1 : 0.005089 - f-1 : 0.005047 - f+2 : 0.001968 - f-2 : 0.003295 - f+3 : 0.006381 - f-3 : 0.005432 - 1 C s : 2.772115 s : 2.772115 - pz : 0.611397 p : 2.578435 - px : 0.985534 - py : 0.981503 - dz2 : 0.041488 d : 0.679801 - dxz : 0.089997 - dyz : 0.062006 - dx2y2 : 0.284101 - dxy : 0.202209 - f0 : 0.006091 f : 0.098826 - f+1 : 0.005343 - f-1 : 0.007007 - f+2 : 0.005341 - f-2 : 0.013039 - f+3 : 0.019825 - f-3 : 0.042180 - 2 O s : 3.394748 s : 3.394748 - pz : 1.240299 p : 4.411214 - px : 1.617448 - py : 1.553468 - dz2 : 0.007311 d : 0.066273 - dxz : 0.004200 - dyz : 0.007706 - dx2y2 : 0.022069 - dxy : 0.024986 - f0 : 0.000243 f : 0.004882 - f+1 : 0.000326 - f-1 : 0.000460 - f+2 : 0.000046 - f-2 : 0.000495 - f+3 : 0.001454 - f-3 : 0.001858 - 3 H s : 0.837858 s : 0.837858 - pz : 0.037673 p : 0.148486 - px : 0.038542 - py : 0.072271 - dz2 : 0.002332 d : 0.027988 - dxz : 0.000517 - dyz : 0.008636 - dx2y2 : 0.007699 - dxy : 0.008804 - 4 H s : 0.835728 s : 0.835728 - pz : 0.061661 p : 0.154254 - px : 0.045210 - py : 0.047383 - dz2 : 0.008823 d : 0.028112 - dxz : 0.006418 - dyz : 0.006601 - dx2y2 : 0.003695 - dxy : 0.002575 - 5 H s : 0.835728 s : 0.835728 - pz : 0.061661 p : 0.154254 - px : 0.045210 - py : 0.047383 - dz2 : 0.008823 d : 0.028112 - dxz : 0.006418 - dyz : 0.006601 - dx2y2 : 0.003695 - dxy : 0.002575 - 6 H s : 0.885720 s : 0.885720 - pz : 0.020925 p : 0.137166 - px : 0.038933 - py : 0.077308 - dz2 : 0.002559 d : 0.023962 - dxz : 0.000445 - dyz : 0.004359 - dx2y2 : 0.008199 - dxy : 0.008400 - - - ***************************** - * MAYER POPULATION ANALYSIS * - ***************************** - - NA - Mulliken gross atomic population - ZA - Total nuclear charge - QA - Mulliken gross atomic charge - VA - Mayer's total valence - BVA - Mayer's bonded valence - FA - Mayer's free valence - - ATOM NA ZA QA VA BVA FA - 0 C 6.2496 6.0000 -0.2496 3.7777 3.7777 0.0000 - 1 C 5.7886 6.0000 0.2114 3.9784 3.9784 0.0000 - 2 O 8.3567 8.0000 -0.3567 2.1017 2.1017 0.0000 - 3 H 0.8815 1.0000 0.1185 0.9932 0.9932 0.0000 - 4 H 0.9035 1.0000 0.0965 0.9857 0.9857 0.0000 - 5 H 0.9035 1.0000 0.0965 0.9857 0.9857 -0.0000 - 6 H 0.9166 1.0000 0.0834 0.9636 0.9636 0.0000 - - Mayer bond orders larger than 0.100000 -B( 0-C , 1-C ) : 0.9326 B( 0-C , 3-H ) : 0.9694 B( 0-C , 4-H ) : 0.9637 -B( 0-C , 5-H ) : 0.9637 B( 1-C , 2-O ) : 2.0747 B( 1-C , 6-H ) : 0.9571 - - -------- -TIMINGS -------- - -Total SCF time: 0 days 0 hours 0 min 12 sec - -Total time .... 12.108 sec -Sum of individual times .... 11.909 sec ( 98.4%) - -Fock matrix formation .... 11.706 sec ( 96.7%) -Diagonalization .... 0.054 sec ( 0.4%) -Density matrix formation .... 0.005 sec ( 0.0%) -Population analysis .... 0.006 sec ( 0.1%) -Initial guess .... 0.039 sec ( 0.3%) -Orbital Transformation .... 0.000 sec ( 0.0%) -Orbital Orthonormalization .... 0.000 sec ( 0.0%) -DIIS solution .... 0.037 sec ( 0.3%) -SOSCF solution .... 0.037 sec ( 0.3%) - -Maximum memory used throughout the entire SCF-calculation: 229.4 MB - - - ************************************************************ - * Program running with 4 parallel MPI-processes * - * working on a common directory * - ************************************************************ - ------------------------------------------------------------------------------- - ORCA MP2 ------------------------------------------------------------------------------- - -MP2 will be done in the AO integral direct mode -The Q1-step will be done using symmetric double matrices -Dimension of the basis ... 146 -Memory devoted for MP2 ... 3000 MB -Memory needed for all in one shot ... 37 MB -Number of MOs that can be treated together... 249 -MP2 density construction ... relaxed -The MP2 gradient is requested => amplitudes will be stored on disk -Total number of MOs ... 12 -Number of MOs treated per batch ... 3 -Number of batches necessary ... 1 -OPERATORS 0/ 0 PASS 0 ------------------------------------------------ - MP2 CORRELATION ENERGY : -0.613376415 Eh ------------------------------------------------ - - ---------------------- -MP2 DENSITY FORMATION ---------------------- - -Completing the external part of the density ... done -Storing the unrelaxed density ... done - -Calculating G(D) ... done -Completing the Lagrangian ... done -Solving the Z-vector equations ... - ------------------------------------------------------------------------------- - ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------- - -Input orbitals are from ... aiida.gbw -Input Perturbation ... aiida.pin.tmp -Wavefunction output ... aiida.pout.tmp -Perturbation mode ... Real perturbation (singlet) -Solver ... POPLE -Max. number of iterations ... 128 -Convergence tolerance ... 1.000e-04 -Integral handling ... Direct -Number of perturbations ... 1 -Number of operators ... 1 -Orbital ranges used for CP-SCF: - Operator 0: Orbitals 0... 11 to 12...145 -Variables per perturbation ... 1608 -Memory available ... 1015.4 MB -Memory needed per perturbation ... 1.3 MB -Perturbations treated per batch... 1 -Number of batches ... 1 - CP-SCF ITERATION 0: 6.3839e-02 ( 1.3 sec) - CP-SCF ITERATION 1: 1.8914e-02 ( 1.4 sec) - CP-SCF ITERATION 2: 7.7078e-03 ( 1.4 sec) - CP-SCF ITERATION 3: 2.2679e-03 ( 1.4 sec) - CP-SCF ITERATION 4: 7.6046e-04 ( 1.4 sec) - CP-SCF ITERATION 5: 2.3101e-04 ( 1.4 sec) - CP-SCF ITERATION 6: 5.6142e-05 ( 1.4 sec) - *** THE CP-SCF HAS CONVERGED *** - ... done -Finalizing the relaxed density ... done -Transforming P to the AO basis ... done -Storing the relaxed density ... done - ------------------------------------- -ENERGY WEIGHTED DENSITY FINALIZATION ------------------------------------- - -Gathering the parts of the W-matrix ... done -Forming the Z-density ... done -Transforming Z to the AO basis ... done -Calculating G(Z) ... done -Finalizing the W-matrix ... done -Transforming W to the AO basis and storing ... done - - ********************************************* - * UNRELAXED MP2 DENSITY POPULATION ANALYSIS * - ********************************************* - ------------------------------------------------------------------------------- - ORCA POPULATION ANALYSIS ------------------------------------------------------------------------------- -Input electron density ... aiida.pmp2ur -BaseName (.gbw .S,...) ... aiida - - ******************************** - * MULLIKEN POPULATION ANALYSIS * - ******************************** - ------------------------ -MULLIKEN ATOMIC CHARGES ------------------------ - 0 C : -0.252706 - 1 C : 0.187718 - 2 O : -0.332700 - 3 H : 0.119069 - 4 H : 0.097832 - 5 H : 0.097832 - 6 H : 0.082956 -Sum of atomic charges: 0.0000000 - --------------------------------- -MULLIKEN REDUCED ORBITAL CHARGES --------------------------------- - 0 C s : 3.232850 s : 3.232850 - pz : 0.981141 p : 2.927932 - px : 0.903071 - py : 1.043720 - dz2 : 0.017256 d : 0.083895 - dxz : 0.012665 - dyz : 0.015523 - dx2y2 : 0.023078 - dxy : 0.015371 - f0 : 0.000664 f : 0.008030 - f+1 : 0.001317 - f-1 : 0.001643 - f+2 : 0.000787 - f-2 : 0.000484 - f+3 : 0.001933 - f-3 : 0.001203 - 1 C s : 3.228154 s : 3.228154 - pz : 0.644701 p : 2.366498 - px : 0.873030 - py : 0.848767 - dz2 : 0.013715 d : 0.198297 - dxz : 0.032170 - dyz : 0.030359 - dx2y2 : 0.076807 - dxy : 0.045245 - f0 : 0.002085 f : 0.019333 - f+1 : 0.001159 - f-1 : 0.000900 - f+2 : 0.001342 - f-2 : 0.002652 - f+3 : 0.004857 - f-3 : 0.006338 - 2 O s : 3.759308 s : 3.759308 - pz : 1.307216 p : 4.507506 - px : 1.676754 - py : 1.523536 - dz2 : 0.008224 d : 0.060953 - dxz : 0.009873 - dyz : 0.013534 - dx2y2 : 0.012431 - dxy : 0.016891 - f0 : 0.000514 f : 0.004933 - f+1 : 0.000467 - f-1 : 0.000554 - f+2 : 0.000427 - f-2 : 0.000847 - f+3 : 0.001165 - f-3 : 0.000959 - 3 H s : 0.848826 s : 0.848826 - pz : 0.009477 p : 0.029277 - px : 0.008330 - py : 0.011471 - dz2 : 0.000294 d : 0.002828 - dxz : 0.000129 - dyz : 0.000741 - dx2y2 : 0.000773 - dxy : 0.000891 - 4 H s : 0.865995 s : 0.865995 - pz : 0.010002 p : 0.033266 - px : 0.013061 - py : 0.010204 - dz2 : 0.000746 d : 0.002906 - dxz : 0.000759 - dyz : 0.000652 - dx2y2 : 0.000423 - dxy : 0.000326 - 5 H s : 0.865995 s : 0.865995 - pz : 0.010002 p : 0.033266 - px : 0.013061 - py : 0.010204 - dz2 : 0.000746 d : 0.002906 - dxz : 0.000759 - dyz : 0.000652 - dx2y2 : 0.000423 - dxy : 0.000326 - 6 H s : 0.890699 s : 0.890699 - pz : 0.005827 p : 0.023484 - px : 0.010336 - py : 0.007321 - dz2 : 0.000272 d : 0.002861 - dxz : 0.000138 - dyz : 0.000471 - dx2y2 : 0.000845 - dxy : 0.001135 - - - ******************************* - * LOEWDIN POPULATION ANALYSIS * - ******************************* - ----------------------- -LOEWDIN ATOMIC CHARGES ----------------------- - 0 C : 0.102357 - 1 C : -0.140588 - 2 O : 0.139649 - 3 H : -0.014877 - 4 H : -0.018569 - 5 H : -0.018569 - 6 H : -0.049404 - -------------------------------- -LOEWDIN REDUCED ORBITAL CHARGES -------------------------------- - 0 C s : 2.666191 s : 2.666191 - pz : 0.970225 p : 2.893273 - px : 0.941216 - py : 0.981832 - dz2 : 0.059083 d : 0.304627 - dxz : 0.050994 - dyz : 0.047699 - dx2y2 : 0.084921 - dxy : 0.061929 - f0 : 0.001964 f : 0.033552 - f+1 : 0.005842 - f-1 : 0.005758 - f+2 : 0.002723 - f-2 : 0.003892 - f+3 : 0.007193 - f-3 : 0.006181 - 1 C s : 2.769218 s : 2.769218 - pz : 0.620462 p : 2.576078 - px : 0.979283 - py : 0.976333 - dz2 : 0.046037 d : 0.691152 - dxz : 0.091776 - dyz : 0.063544 - dx2y2 : 0.285088 - dxy : 0.204708 - f0 : 0.006705 f : 0.104139 - f+1 : 0.006064 - f-1 : 0.007707 - f+2 : 0.006052 - f-2 : 0.013427 - f+3 : 0.021600 - f-3 : 0.042583 - 2 O s : 3.389375 s : 3.389375 - pz : 1.225218 p : 4.367780 - px : 1.603024 - py : 1.539539 - dz2 : 0.012686 d : 0.095145 - dxz : 0.009823 - dyz : 0.013454 - dx2y2 : 0.027760 - dxy : 0.031422 - f0 : 0.000664 f : 0.008051 - f+1 : 0.000711 - f-1 : 0.000885 - f+2 : 0.000439 - f-2 : 0.000968 - f+3 : 0.002018 - f-3 : 0.002367 - 3 H s : 0.830661 s : 0.830661 - pz : 0.039141 p : 0.154739 - px : 0.040318 - py : 0.075280 - dz2 : 0.002624 d : 0.029477 - dxz : 0.000661 - dyz : 0.008834 - dx2y2 : 0.008176 - dxy : 0.009181 - 4 H s : 0.828380 s : 0.828380 - pz : 0.064299 p : 0.160601 - px : 0.047058 - py : 0.049245 - dz2 : 0.009158 d : 0.029587 - dxz : 0.006774 - dyz : 0.007022 - dx2y2 : 0.003842 - dxy : 0.002792 - 5 H s : 0.828380 s : 0.828380 - pz : 0.064299 p : 0.160601 - px : 0.047058 - py : 0.049245 - dz2 : 0.009158 d : 0.029587 - dxz : 0.006774 - dyz : 0.007022 - dx2y2 : 0.003842 - dxy : 0.002792 - 6 H s : 0.878630 s : 0.878630 - pz : 0.023354 p : 0.145021 - px : 0.040791 - py : 0.080876 - dz2 : 0.002841 d : 0.025753 - dxz : 0.000622 - dyz : 0.004791 - dx2y2 : 0.008663 - dxy : 0.008836 - - - ***************************** - * MAYER POPULATION ANALYSIS * - ***************************** - - NA - Mulliken gross atomic population - ZA - Total nuclear charge - QA - Mulliken gross atomic charge - VA - Mayer's total valence - BVA - Mayer's bonded valence - FA - Mayer's free valence - - ATOM NA ZA QA VA BVA FA - 0 C 6.2527 6.0000 -0.2527 3.8838 3.5985 0.2852 - 1 C 5.8123 6.0000 0.1877 4.0651 3.7265 0.3386 - 2 O 8.3327 8.0000 -0.3327 2.3949 1.9375 0.4574 - 3 H 0.8809 1.0000 0.1191 1.0042 0.9494 0.0548 - 4 H 0.9022 1.0000 0.0978 0.9967 0.9403 0.0564 - 5 H 0.9022 1.0000 0.0978 0.9967 0.9403 0.0564 - 6 H 0.9170 1.0000 0.0830 0.9768 0.9194 0.0574 - - Mayer bond orders larger than 0.100000 -B( 0-C , 1-C ) : 0.8801 B( 0-C , 3-H ) : 0.9282 B( 0-C , 4-H ) : 0.9223 -B( 0-C , 5-H ) : 0.9223 B( 1-C , 2-O ) : 1.9188 B( 1-C , 6-H ) : 0.9174 - - - - ******************************************* - * RELAXED MP2 DENSITY POPULATION ANALYSIS * - ******************************************* - ------------------------------------------------------------------------------- - ORCA POPULATION ANALYSIS ------------------------------------------------------------------------------- -Input electron density ... aiida.pmp2re -BaseName (.gbw .S,...) ... aiida - - ******************************** - * MULLIKEN POPULATION ANALYSIS * - ******************************** - ------------------------ -MULLIKEN ATOMIC CHARGES ------------------------ - 0 C : -0.334337 - 1 C : 0.105741 - 2 O : -0.236253 - 3 H : 0.134251 - 4 H : 0.124452 - 5 H : 0.124452 - 6 H : 0.081693 -Sum of atomic charges: 0.0000000 - --------------------------------- -MULLIKEN REDUCED ORBITAL CHARGES --------------------------------- - 0 C s : 3.249935 s : 3.249935 - pz : 1.007902 p : 3.001102 - px : 0.927996 - py : 1.065204 - dz2 : 0.015188 d : 0.075468 - dxz : 0.013045 - dyz : 0.014121 - dx2y2 : 0.018098 - dxy : 0.015016 - f0 : 0.000694 f : 0.007832 - f+1 : 0.001244 - f-1 : 0.001545 - f+2 : 0.000838 - f-2 : 0.000508 - f+3 : 0.001774 - f-3 : 0.001229 - 1 C s : 3.247158 s : 3.247158 - pz : 0.720774 p : 2.453426 - px : 0.880464 - py : 0.852189 - dz2 : 0.014133 d : 0.176202 - dxz : 0.028288 - dyz : 0.023006 - dx2y2 : 0.068075 - dxy : 0.042700 - f0 : 0.001766 f : 0.017472 - f+1 : 0.001092 - f-1 : 0.000869 - f+2 : 0.001267 - f-2 : 0.002212 - f+3 : 0.004429 - f-3 : 0.005838 - 2 O s : 3.746479 s : 3.746479 - pz : 1.250211 p : 4.425904 - px : 1.655579 - py : 1.520114 - dz2 : 0.008227 d : 0.059000 - dxz : 0.009288 - dyz : 0.012438 - dx2y2 : 0.013149 - dxy : 0.015898 - f0 : 0.000483 f : 0.004870 - f+1 : 0.000458 - f-1 : 0.000537 - f+2 : 0.000427 - f-2 : 0.000846 - f+3 : 0.001130 - f-3 : 0.000989 - 3 H s : 0.834836 s : 0.834836 - pz : 0.010196 p : 0.028127 - px : 0.008691 - py : 0.009240 - dz2 : 0.000270 d : 0.002785 - dxz : 0.000135 - dyz : 0.000750 - dx2y2 : 0.000756 - dxy : 0.000874 - 4 H s : 0.840342 s : 0.840342 - pz : 0.008883 p : 0.032322 - px : 0.013043 - py : 0.010397 - dz2 : 0.000762 d : 0.002884 - dxz : 0.000735 - dyz : 0.000632 - dx2y2 : 0.000426 - dxy : 0.000328 - 5 H s : 0.840342 s : 0.840342 - pz : 0.008883 p : 0.032322 - px : 0.013043 - py : 0.010397 - dz2 : 0.000762 d : 0.002884 - dxz : 0.000735 - dyz : 0.000632 - dx2y2 : 0.000426 - dxy : 0.000328 - 6 H s : 0.894165 s : 0.894165 - pz : 0.006725 p : 0.021261 - px : 0.010219 - py : 0.004317 - dz2 : 0.000262 d : 0.002881 - dxz : 0.000147 - dyz : 0.000520 - dx2y2 : 0.000845 - dxy : 0.001106 - - - ******************************* - * LOEWDIN POPULATION ANALYSIS * - ******************************* - ----------------------- -LOEWDIN ATOMIC CHARGES ----------------------- - 0 C : 0.080943 - 1 C : -0.178574 - 2 O : 0.199109 - 3 H : -0.014588 - 4 H : -0.014616 - 5 H : -0.014616 - 6 H : -0.057657 - -------------------------------- -LOEWDIN REDUCED ORBITAL CHARGES -------------------------------- - 0 C s : 2.670977 s : 2.670977 - pz : 0.978515 p : 2.922676 - px : 0.953795 - py : 0.990366 - dz2 : 0.055068 d : 0.291845 - dxz : 0.053068 - dyz : 0.043762 - dx2y2 : 0.078790 - dxy : 0.061157 - f0 : 0.002158 f : 0.033560 - f+1 : 0.005736 - f-1 : 0.005643 - f+2 : 0.003059 - f-2 : 0.003854 - f+3 : 0.006891 - f-3 : 0.006218 - 1 C s : 2.773158 s : 2.773158 - pz : 0.676234 p : 2.625786 - px : 0.975402 - py : 0.974150 - dz2 : 0.045892 d : 0.679835 - dxz : 0.087187 - dyz : 0.052935 - dx2y2 : 0.288621 - dxy : 0.205199 - f0 : 0.005807 f : 0.099795 - f+1 : 0.006020 - f-1 : 0.007814 - f+2 : 0.006011 - f-2 : 0.012427 - f+3 : 0.021164 - f-3 : 0.040552 - 2 O s : 3.390953 s : 3.390953 - pz : 1.183604 p : 4.306596 - px : 1.588760 - py : 1.534232 - dz2 : 0.012723 d : 0.095175 - dxz : 0.009960 - dyz : 0.013670 - dx2y2 : 0.028320 - dxy : 0.030503 - f0 : 0.000702 f : 0.008166 - f+1 : 0.000710 - f-1 : 0.000878 - f+2 : 0.000447 - f-2 : 0.001058 - f+3 : 0.001997 - f-3 : 0.002374 - 3 H s : 0.826172 s : 0.826172 - pz : 0.040595 p : 0.158276 - px : 0.042574 - py : 0.075106 - dz2 : 0.002693 d : 0.030140 - dxz : 0.000702 - dyz : 0.008928 - dx2y2 : 0.008347 - dxy : 0.009469 - 4 H s : 0.819919 s : 0.819919 - pz : 0.064604 p : 0.164463 - px : 0.049443 - py : 0.050415 - dz2 : 0.009293 d : 0.030234 - dxz : 0.007011 - dyz : 0.007207 - dx2y2 : 0.003816 - dxy : 0.002907 - 5 H s : 0.819919 s : 0.819919 - pz : 0.064604 p : 0.164463 - px : 0.049443 - py : 0.050415 - dz2 : 0.009293 d : 0.030234 - dxz : 0.007011 - dyz : 0.007207 - dx2y2 : 0.003816 - dxy : 0.002907 - 6 H s : 0.879312 s : 0.879312 - pz : 0.026798 p : 0.151436 - px : 0.041394 - py : 0.083243 - dz2 : 0.002920 d : 0.026909 - dxz : 0.000765 - dyz : 0.005509 - dx2y2 : 0.008902 - dxy : 0.008812 - - - ***************************** - * MAYER POPULATION ANALYSIS * - ***************************** - - NA - Mulliken gross atomic population - ZA - Total nuclear charge - QA - Mulliken gross atomic charge - VA - Mayer's total valence - BVA - Mayer's bonded valence - FA - Mayer's free valence - - ATOM NA ZA QA VA BVA FA - 0 C 6.3343 6.0000 -0.3343 3.8424 3.5581 0.2843 - 1 C 5.8943 6.0000 0.1057 4.1424 3.8155 0.3269 - 2 O 8.2363 8.0000 -0.2363 2.5156 2.0734 0.4421 - 3 H 0.8657 1.0000 0.1343 1.0062 0.9528 0.0535 - 4 H 0.8755 1.0000 0.1245 0.9930 0.9379 0.0551 - 5 H 0.8755 1.0000 0.1245 0.9930 0.9379 0.0551 - 6 H 0.9183 1.0000 0.0817 0.9684 0.9132 0.0552 - - Mayer bond orders larger than 0.100000 -B( 0-C , 1-C ) : 0.8794 B( 0-C , 3-H ) : 0.9175 B( 0-C , 4-H ) : 0.9110 -B( 0-C , 5-H ) : 0.9110 B( 1-C , 2-O ) : 2.0286 B( 1-C , 6-H ) : 0.8907 - - - ----------------------------------- -MP2 DERIVATIVE INTEGRAL GENERATION ----------------------------------- - - -Input Wavefunction Amplitudes ... aiida.mp2tsaa.tmp -Input Correlated Electron Density ... aiida.pmp2re -Input Energy Weighted Density ... aiida.wmp2.tmp -Input SCF Electron Density ... aiida.scfp - -One-Electron Terms ... - ... One-Electron Terms done -Prescreening matrices ... done - -Batch handling in the gradient evaluation: -Memory available ... 3000.0 MB -Memory per occupied orbital in Q2 ... 2.0 MB -Memory per occupied orbital in Q3 ... 0.1 MB -Total memory requirement per |i> ... 2.0 MB -Max. Number of orbitals possible ... 1495 -Number of orbitals treated per batch ... 12 -Number of batches to be done ... 1 -Batch 0: i= 0 ... 11 - ---------------------------------------- -MP2 TOTAL ENERGY: -153.585522337 Eh ---------------------------------------- - -The final MP2 gradient - 0: -0.00052759 -0.00521906 0.00000001 - 1: -0.00917961 -0.02051428 -0.00000001 - 2: 0.01239550 0.02205840 0.00000000 - 3: -0.00285281 0.00628108 -0.00000000 - 4: 0.00013159 0.00049288 0.00539132 - 5: 0.00013159 0.00049287 -0.00539132 - 6: -0.00009868 -0.00359189 0.00000000 - ------------------------------------ -NORM OF THE MP2 GRADIENT: 0.035944 ------------------------------------ - -Maximum memory used throughout the entire MP2-calculation: 141.3 MB - -------------------------- -------------------- -FINAL SINGLE POINT ENERGY -153.585522337267 -------------------------- -------------------- - ------------------------------------------------------------------------------- - ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------- - -Reading the OPT-File .... done -Getting information on internals .... done -Copying old internal coords+grads .... done -Making the new internal coordinates .... (new redundants).... done -Validating the new internal coordinates .... (new redundants).... done -Calculating the B-matrix .... done -Calculating the G,G- and P matrices .... done -Transforming gradient to internals .... done -Projecting the internal gradient .... done -Number of atoms .... 7 -Number of internal coordinates .... 21 -Current Energy .... -153.585522337 Eh -Current gradient norm .... 0.035944322 Eh/bohr -Maximum allowed component of the step .... 0.300 -Current trust radius .... 0.300 -Evaluating the initial hessian .... (Almloef) done -Projecting the Hessian .... done -Forming the augmented Hessian .... done -Diagonalizing the augmented Hessian .... done -Last element of RFO vector .... 0.998842230 -Lowest eigenvalues of augmented Hessian: - -0.001099108 0.013094490 0.013094490 0.138388560 0.140211235 -Length of the computed step .... 0.048161879 -The final length of the internal step .... 0.048161879 -Converting the step to cartesian space: - Initial RMS(Int)= 0.0105097836 -Transforming coordinates: - Iter 0: RMS(Cart)= 0.0099880906 RMS(Int)= 0.0105194658 - Iter 1: RMS(Cart)= 0.0000601582 RMS(Int)= 0.0000560710 - Iter 2: RMS(Cart)= 0.0000005989 RMS(Int)= 0.0000005348 - Iter 3: RMS(Cart)= 0.0000000045 RMS(Int)= 0.0000000051 -done -Storing new coordinates .... done - - .--------------------. - ----------------------|Geometry convergence|------------------------- - Item value Tolerance Converged - --------------------------------------------------------------------- - RMS gradient 0.0061195795 0.0001000000 NO - MAX gradient 0.0251159276 0.0003000000 NO - RMS step 0.0105097836 0.0020000000 NO - MAX step 0.0245930160 0.0040000000 NO - ........................................................ - Max(Bonds) 0.0130 Max(Angles) 1.08 - Max(Dihed) 0.52 Max(Improp) 0.00 - --------------------------------------------------------------------- - -The optimization has not yet converged - more geometry cycles are needed - - - --------------------------------------------------------------------------- - Redundant Internal Coordinates - (Angstroem and degrees) - - Definition Value dE/dq Step New-Value - ---------------------------------------------------------------------------- - 1. B(C 1,C 0) 1.4976 0.003215 -0.0040 1.4935 - 2. B(O 2,C 1) 1.2265 0.025116 -0.0130 1.2135 - 3. B(H 3,C 0) 1.0928 0.006844 -0.0101 1.0826 - 4. B(H 4,C 0) 1.0924 0.004136 -0.0061 1.0863 - 5. B(H 5,C 0) 1.0924 0.004136 -0.0061 1.0863 - 6. B(H 6,C 1) 1.1031 0.003274 -0.0050 1.0980 - 7. A(H 3,C 0,H 4) 109.44 -0.000692 0.32 109.76 - 8. A(C 1,C 0,H 4) 109.10 -0.001710 0.23 109.33 - 9. A(C 1,C 0,H 3) 110.07 0.001098 -0.03 110.04 - 10. A(C 1,C 0,H 5) 109.10 -0.001710 0.23 109.33 - 11. A(H 3,C 0,H 5) 109.44 -0.000692 0.32 109.76 - 12. A(H 4,C 0,H 5) 109.68 0.003727 -1.08 108.60 - 13. A(O 2,C 1,H 6) 120.95 0.003399 -0.48 120.47 - 14. A(C 0,C 1,H 6) 115.60 0.000314 -0.02 115.58 - 15. A(C 0,C 1,O 2) 123.45 -0.003712 0.51 123.95 - 16. D(O 2,C 1,C 0,H 4) -120.10 0.001243 -0.52 -120.62 - 17. D(O 2,C 1,C 0,H 5) 120.10 -0.001243 0.52 120.62 - 18. D(H 6,C 1,C 0,H 3) -180.00 -0.000000 0.00 -180.00 - 19. D(H 6,C 1,C 0,H 4) 59.90 0.001243 -0.52 59.38 - 20. D(H 6,C 1,C 0,H 5) -59.90 -0.001243 0.52 -59.38 - 21. D(O 2,C 1,C 0,H 3) 0.00 0.000000 -0.00 0.00 - ---------------------------------------------------------------------------- - - ************************************************************* - * GEOMETRY OPTIMIZATION CYCLE 2 * - ************************************************************* ---------------------------------- -CARTESIAN COORDINATES (ANGSTROEM) ---------------------------------- - C 5.384865 6.095352 5.893111 - C 6.876629 6.022579 5.893111 - O 7.602666 6.994952 5.893111 - H 5.063858 7.129315 5.893111 - H 5.000258 5.591400 6.775277 - H 5.000258 5.591400 5.010945 - H 7.301823 5.010219 5.893111 - ----------------------------- -CARTESIAN COORDINATES (A.U.) ----------------------------- - NO LB ZA FRAG MASS X Y Z - 0 C 6.0000 0 12.011 10.175920 11.518546 11.136366 - 1 C 6.0000 0 12.011 12.994946 11.381026 11.136366 - 2 O 8.0000 0 15.999 14.366957 13.218544 11.136366 - 3 H 1.0000 0 1.008 9.569305 13.472453 11.136365 - 4 H 1.0000 0 1.008 9.449118 10.566215 12.803418 - 5 H 1.0000 0 1.008 9.449118 10.566214 9.469314 - 6 H 1.0000 0 1.008 13.798446 9.467942 11.136366 - --------------------------------- -INTERNAL COORDINATES (ANGSTROEM) --------------------------------- - C 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 1.493538588384 0.00000000 0.00000000 - O 2 1 0 1.213523232584 123.95456379 0.00000000 - H 1 2 3 1.082646881822 110.04043959 0.00000000 - H 1 2 3 1.086327503039 109.33064088 239.38162289 - H 1 2 3 1.086327501926 109.33064255 120.61839527 - H 2 1 3 1.098026775123 115.57537286 180.00000622 - ---------------------------- -INTERNAL COORDINATES (A.U.) ---------------------------- - C 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 2.822378902488 0.00000000 0.00000000 - O 2 1 0 2.293226566734 123.95456379 0.00000000 - H 1 2 3 2.045906106388 110.04043959 0.00000000 - H 1 2 3 2.052861472489 109.33064088 239.38162289 - H 1 2 3 2.052861470387 109.33064255 120.61839527 - H 2 1 3 2.074969892696 115.57537286 180.00000622 - - - - ************************************************************ - * Program running with 4 parallel MPI-processes * - * working on a common directory * - ************************************************************ ------------------------------------------------------------------------------- - ___ - / \ - P O W E R E D B Y - - / \ - | | | _ _ __ _____ __ __ - | | | | | | | / \ | _ \ | | / | - \ \/ | | | | / \ | | | | | | / / - / \ \ | |__| | / /\ \ | |_| | | |/ / - | | | | __ | / /__\ \ | / | \ - | | | | | | | | __ | | \ | |\ \ - \ / | | | | | | | | | |\ \ | | \ \ - \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - - - O R C A' S B I G F R I E N D - - & - - I N T E G R A L F E E D E R - - - v1 FN, 2020, v2 2021 ------------------------------------------------------------------------------- - - -Reading SHARK input file aiida.SHARKINP.tmp ... ok ----------------------- -SHARK INTEGRAL PACKAGE ----------------------- - -Number of atoms ... 7 -Number of basis functions ... 164 -Number of shells ... 72 -Maximum angular momentum ... 3 -Integral batch strategy ... SHARK/LIBINT Hybrid -RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) -Printlevel ... 1 -Contraction scheme used ... PARTIAL GENERAL contraction -Coulomb Range Separation ... NOT USED -Exchange Range Separation ... NOT USED -Finite Nucleus Model ... NOT USED -Auxiliary Coulomb fitting basis ... NOT available -Auxiliary J/K fitting basis ... NOT available -Auxiliary Correlation fitting basis ... AVAILABLE - # of basis functions in Aux-C ... 363 - # of shells in Aux-C ... 109 - Maximum angular momentum in Aux-C ... 4 -Auxiliary 'external' fitting basis ... NOT available -Integral threshold ... 2.500000e-11 -Primitive cut-off ... 2.500000e-12 -Primitive pair pre-selection threshold ... 2.500000e-12 - -Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 72 -Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 54 -Organizing shell pair data ... done ( 0.0 sec) -Shell pair information -Total number of shell pairs ... 2628 -Shell pairs after pre-screening ... 2425 -Total number of primitive shell pairs ... 3762 -Primitive shell pairs kept ... 3247 - la=0 lb=0: 747 shell pairs - la=1 lb=0: 688 shell pairs - la=1 lb=1: 153 shell pairs - la=2 lb=0: 400 shell pairs - la=2 lb=1: 170 shell pairs - la=2 lb=2: 55 shell pairs - la=3 lb=0: 125 shell pairs - la=3 lb=1: 51 shell pairs - la=3 lb=2: 30 shell pairs - la=3 lb=3: 6 shell pairs - -Calculating one electron integrals ... done ( 0.0 sec) -Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.0 sec) -Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 69.908321768357 Eh - -SHARK setup successfully completed in 0.2 seconds - -Maximum memory used throughout the entire GTOINT-calculation: 19.1 MB - - - ************************************************************ - * Program running with 4 parallel MPI-processes * - * working on a common directory * - ************************************************************ - -Diagonalization of the overlap matrix: -Smallest eigenvalue ... 1.000e-03 -Time for diagonalization ... 0.004 sec -Threshold for overlap eigenvalues ... 1.000e-08 -Number of eigenvalues below threshold ... 0 -Time for construction of square roots ... 0.002 sec -Total time needed ... 0.006 sec - --------------- -SCF ITERATIONS --------------- -ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp - *** Starting incremental Fock matrix formation *** - *** Initiating the SOSCF procedure *** - *** Re-Reading the Fockian *** - *** Removing any level shift *** -ITER Energy Delta-E Grad Rot Max-DP RMS-DP - 0 -152.97398180 -152.9739818028 0.002220 0.002220 0.002845 0.000096 - *** Restarting incremental Fock matrix formation *** - 1 -152.97414894 -0.0001671373 0.000743 0.000592 0.001765 0.000048 - 2 -152.97416829 -0.0000193543 0.000300 0.000404 0.000537 0.000021 - 3 -152.97417080 -0.0000025062 0.000218 0.000215 0.000171 0.000005 - 4 -152.97417124 -0.0000004367 0.000037 0.000028 0.000033 0.000001 - 5 -152.97417127 -0.0000000281 0.000011 0.000018 0.000014 0.000000 - 6 -152.97417127 -0.0000000043 0.000007 0.000017 0.000009 0.000000 - **** Energy Check signals convergence **** - ***Rediagonalizing the Fockian in SOSCF/NRSCF*** - - ***************************************************** - * SUCCESS * - * SCF CONVERGED AFTER 7 CYCLES * - ***************************************************** - -Total Energy : -152.97417127 Eh -4162.63882 eV - Last Energy change ... -6.0163e-10 Tolerance : 1.0000e-08 - Last MAX-Density change ... 3.2850e-06 Tolerance : 1.0000e-07 - **** THE GBW FILE WAS UPDATED (aiida.gbw) **** - **** DENSITY aiida.scfp WAS UPDATED **** - **** ENERGY FILE WAS UPDATED (aiida.en.tmp) **** - **** THE GBW FILE WAS UPDATED (aiida.gbw) **** - **** DENSITY aiida.scfp WAS UPDATED **** -Total SCF time: 0 days 0 hours 0 min 6 sec - -Maximum memory used throughout the entire SCF-calculation: 229.3 MB - - - ************************************************************ - * Program running with 4 parallel MPI-processes * - * working on a common directory * - ************************************************************ - ------------------------------------------------------------------------------- - ORCA MP2 ------------------------------------------------------------------------------- - -MP2 will be done in the AO integral direct mode -The Q1-step will be done using symmetric double matrices -Dimension of the basis ... 146 -Memory devoted for MP2 ... 3000 MB -Memory needed for all in one shot ... 37 MB -Number of MOs that can be treated together... 249 -MP2 density construction ... relaxed -The MP2 gradient is requested => amplitudes will be stored on disk -Total number of MOs ... 12 -Number of MOs treated per batch ... 3 -Number of batches necessary ... 1 -OPERATORS 0/ 0 PASS 0 ------------------------------------------------ - MP2 CORRELATION ENERGY : -0.612027107 Eh ------------------------------------------------ - - ---------------------- -MP2 DENSITY FORMATION ---------------------- - -Completing the external part of the density ... done -Storing the unrelaxed density ... done - -Calculating G(D) ... done -Completing the Lagrangian ... done -Solving the Z-vector equations ... - ------------------------------------------------------------------------------- - ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------- - -Input orbitals are from ... aiida.gbw -Input Perturbation ... aiida.pin.tmp -Wavefunction output ... aiida.pout.tmp -Perturbation mode ... Real perturbation (singlet) -Solver ... POPLE -Max. number of iterations ... 128 -Convergence tolerance ... 1.000e-04 -Integral handling ... Direct -Number of perturbations ... 1 -Number of operators ... 1 -Orbital ranges used for CP-SCF: - Operator 0: Orbitals 0... 11 to 12...145 -Variables per perturbation ... 1608 -Memory available ... 1015.4 MB -Memory needed per perturbation ... 1.3 MB -Perturbations treated per batch... 1 -Number of batches ... 1 - CP-SCF ITERATION 0: 6.1948e-02 ( 1.3 sec) - CP-SCF ITERATION 1: 1.7767e-02 ( 1.4 sec) - CP-SCF ITERATION 2: 7.1626e-03 ( 1.4 sec) - CP-SCF ITERATION 3: 1.9347e-03 ( 1.4 sec) - CP-SCF ITERATION 4: 6.5374e-04 ( 1.4 sec) - CP-SCF ITERATION 5: 2.0616e-04 ( 1.4 sec) - CP-SCF ITERATION 6: 4.9418e-05 ( 1.4 sec) - *** THE CP-SCF HAS CONVERGED *** - ... done -Finalizing the relaxed density ... done -Transforming P to the AO basis ... done -Storing the relaxed density ... done - ------------------------------------- -ENERGY WEIGHTED DENSITY FINALIZATION ------------------------------------- - -Gathering the parts of the W-matrix ... done -Forming the Z-density ... done -Transforming Z to the AO basis ... done -Calculating G(Z) ... done -Finalizing the W-matrix ... done -Transforming W to the AO basis and storing ... done - ----------------------------------- -MP2 DERIVATIVE INTEGRAL GENERATION ----------------------------------- - - -Input Wavefunction Amplitudes ... aiida.mp2tsaa.tmp -Input Correlated Electron Density ... aiida.pmp2re -Input Energy Weighted Density ... aiida.wmp2.tmp -Input SCF Electron Density ... aiida.scfp - -One-Electron Terms ... - ... One-Electron Terms done -Prescreening matrices ... done - -Batch handling in the gradient evaluation: -Memory available ... 3000.0 MB -Memory per occupied orbital in Q2 ... 2.0 MB -Memory per occupied orbital in Q3 ... 0.1 MB -Total memory requirement per |i> ... 2.0 MB -Max. Number of orbitals possible ... 1495 -Number of orbitals treated per batch ... 12 -Number of batches to be done ... 1 -Batch 0: i= 0 ... 11 - ---------------------------------------- -MP2 TOTAL ENERGY: -153.586198377 Eh ---------------------------------------- - -The final MP2 gradient - 0: -0.00167305 -0.00201527 -0.00000000 - 1: -0.00130885 -0.00687513 0.00000002 - 2: 0.00217477 0.00525437 -0.00000001 - 3: -0.00037287 0.00009253 -0.00000000 - 4: 0.00084951 0.00147453 0.00116129 - 5: 0.00084951 0.00147453 -0.00116129 - 6: -0.00051903 0.00059445 -0.00000001 - ------------------------------------ -NORM OF THE MP2 GRADIENT: 0.009871 ------------------------------------ - -Maximum memory used throughout the entire MP2-calculation: 141.3 MB - -------------------------- -------------------- -FINAL SINGLE POINT ENERGY -153.586198377324 -------------------------- -------------------- - ------------------------------------------------------------------------------- - ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------- - -Reading the OPT-File .... done -Getting information on internals .... done -Copying old internal coords+grads .... done -Making the new internal coordinates .... (new redundants).... done -Validating the new internal coordinates .... (new redundants).... done -Calculating the B-matrix .... done -Calculating the G,G- and P matrices .... done -Transforming gradient to internals .... done -Projecting the internal gradient .... done -Number of atoms .... 7 -Number of internal coordinates .... 21 -Current Energy .... -153.586198377 Eh -Current gradient norm .... 0.009871087 Eh/bohr -Maximum allowed component of the step .... 0.300 -Current trust radius .... 0.300 -Updating the Hessian (BFGS) .... done -Forming the augmented Hessian .... done -Diagonalizing the augmented Hessian .... done -Last element of RFO vector .... 0.999643476 -Lowest eigenvalues of augmented Hessian: - -0.000135582 0.013094490 0.013094490 0.124140778 0.138388560 -Length of the computed step .... 0.026710094 -The final length of the internal step .... 0.026710094 -Converting the step to cartesian space: - Initial RMS(Int)= 0.0058286203 -Transforming coordinates: - Iter 0: RMS(Cart)= 0.0049752354 RMS(Int)= 1.3711157485 - Iter 1: RMS(Cart)= 0.0000251581 RMS(Int)= 0.0000239752 - Iter 2: RMS(Cart)= 0.0000001597 RMS(Int)= 0.0000001950 - Iter 3: RMS(Cart)= 0.0000000014 RMS(Int)= 0.0000000014 -done -Storing new coordinates .... done - - .--------------------. - ----------------------|Geometry convergence|------------------------- - Item value Tolerance Converged - --------------------------------------------------------------------- - Energy change -0.0006760401 0.0000050000 NO - RMS gradient 0.0014786153 0.0001000000 NO - MAX gradient 0.0055113952 0.0003000000 NO - RMS step 0.0058286203 0.0020000000 NO - MAX step 0.0156404069 0.0040000000 NO - ........................................................ - Max(Bonds) 0.0045 Max(Angles) 0.90 - Max(Dihed) 0.46 Max(Improp) 0.00 - --------------------------------------------------------------------- - -The optimization has not yet converged - more geometry cycles are needed - - - --------------------------------------------------------------------------- - Redundant Internal Coordinates - (Angstroem and degrees) - - Definition Value dE/dq Step New-Value - ---------------------------------------------------------------------------- - 1. B(C 1,C 0) 1.4935 0.000396 -0.0009 1.4927 - 2. B(O 2,C 1) 1.2135 0.005511 -0.0045 1.2091 - 3. B(H 3,C 0) 1.0826 0.000199 -0.0010 1.0817 - 4. B(H 4,C 0) 1.0863 -0.000042 -0.0003 1.0860 - 5. B(H 5,C 0) 1.0863 -0.000042 -0.0003 1.0860 - 6. B(H 6,C 1) 1.0980 -0.000749 0.0012 1.0992 - 7. A(H 3,C 0,H 4) 109.76 -0.000380 0.27 110.03 - 8. A(C 1,C 0,H 4) 109.33 -0.000817 0.14 109.47 - 9. A(C 1,C 0,H 3) 110.04 0.000288 0.07 110.11 - 10. A(C 1,C 0,H 5) 109.33 -0.000817 0.14 109.47 - 11. A(H 3,C 0,H 5) 109.76 -0.000380 0.27 110.03 - 12. A(H 4,C 0,H 5) 108.60 0.002125 -0.90 107.70 - 13. A(O 2,C 1,H 6) 120.47 0.001243 -0.25 120.22 - 14. A(C 0,C 1,H 6) 115.58 0.000728 -0.14 115.44 - 15. A(C 0,C 1,O 2) 123.95 -0.001970 0.38 124.34 - 16. D(O 2,C 1,C 0,H 4) -120.62 0.000806 -0.46 -121.08 - 17. D(O 2,C 1,C 0,H 5) 120.62 -0.000806 0.46 121.08 - 18. D(H 6,C 1,C 0,H 3) -180.00 0.000000 -0.00 -180.00 - 19. D(H 6,C 1,C 0,H 4) 59.38 0.000806 -0.46 58.92 - 20. D(H 6,C 1,C 0,H 5) -59.38 -0.000806 0.46 -58.92 - 21. D(O 2,C 1,C 0,H 3) 0.00 -0.000000 0.00 0.00 - ---------------------------------------------------------------------------- - - ************************************************************* - * GEOMETRY OPTIMIZATION CYCLE 3 * - ************************************************************* ---------------------------------- -CARTESIAN COORDINATES (ANGSTROEM) ---------------------------------- - C 5.385854 6.098393 5.893111 - C 6.876790 6.026718 5.893111 - O 7.605906 6.991209 5.893111 - H 5.063175 7.130806 5.893111 - H 4.998938 5.587765 6.770062 - H 4.998938 5.587764 5.016160 - H 7.300758 5.012563 5.893111 - ----------------------------- -CARTESIAN COORDINATES (A.U.) ----------------------------- - NO LB ZA FRAG MASS X Y Z - 0 C 6.0000 0 12.011 10.177788 11.524293 11.136366 - 1 C 6.0000 0 12.011 12.995249 11.388847 11.136365 - 2 O 8.0000 0 15.999 14.373079 13.211470 11.136366 - 3 H 1.0000 0 1.008 9.568013 13.475270 11.136365 - 4 H 1.0000 0 1.008 9.446623 10.559345 12.793562 - 5 H 1.0000 0 1.008 9.446623 10.559344 9.479169 - 6 H 1.0000 0 1.008 13.796433 9.472371 11.136366 - --------------------------------- -INTERNAL COORDINATES (ANGSTROEM) --------------------------------- - C 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 1.492657966748 0.00000000 0.00000000 - O 2 1 0 1.209071005157 124.33548891 0.00000000 - H 1 2 3 1.081664162341 110.10887304 0.00000000 - H 1 2 3 1.086042426704 109.46762765 238.91878753 - H 1 2 3 1.086042424531 109.46762917 121.08127969 - H 2 1 3 1.099208672121 115.43971257 179.99995967 - ---------------------------- -INTERNAL COORDINATES (A.U.) ---------------------------- - C 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 2.820714768770 0.00000000 0.00000000 - O 2 1 0 2.284813076212 124.33548891 0.00000000 - H 1 2 3 2.044049035702 110.10887304 0.00000000 - H 1 2 3 2.052322756289 109.46762765 238.91878753 - H 1 2 3 2.052322752184 109.46762917 121.08127969 - H 2 1 3 2.077203354339 115.43971257 179.99995967 - - - - ************************************************************ - * Program running with 4 parallel MPI-processes * - * working on a common directory * - ************************************************************ ------------------------------------------------------------------------------- - ___ - / \ - P O W E R E D B Y - - / \ - | | | _ _ __ _____ __ __ - | | | | | | | / \ | _ \ | | / | - \ \/ | | | | / \ | | | | | | / / - / \ \ | |__| | / /\ \ | |_| | | |/ / - | | | | __ | / /__\ \ | / | \ - | | | | | | | | __ | | \ | |\ \ - \ / | | | | | | | | | |\ \ | | \ \ - \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - - - O R C A' S B I G F R I E N D - - & - - I N T E G R A L F E E D E R - - - v1 FN, 2020, v2 2021 ------------------------------------------------------------------------------- - - -Reading SHARK input file aiida.SHARKINP.tmp ... ok ----------------------- -SHARK INTEGRAL PACKAGE ----------------------- - -Number of atoms ... 7 -Number of basis functions ... 164 -Number of shells ... 72 -Maximum angular momentum ... 3 -Integral batch strategy ... SHARK/LIBINT Hybrid -RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) -Printlevel ... 1 -Contraction scheme used ... PARTIAL GENERAL contraction -Coulomb Range Separation ... NOT USED -Exchange Range Separation ... NOT USED -Finite Nucleus Model ... NOT USED -Auxiliary Coulomb fitting basis ... NOT available -Auxiliary J/K fitting basis ... NOT available -Auxiliary Correlation fitting basis ... AVAILABLE - # of basis functions in Aux-C ... 363 - # of shells in Aux-C ... 109 - Maximum angular momentum in Aux-C ... 4 -Auxiliary 'external' fitting basis ... NOT available -Integral threshold ... 2.500000e-11 -Primitive cut-off ... 2.500000e-12 -Primitive pair pre-selection threshold ... 2.500000e-12 - -Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 72 -Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 54 -Organizing shell pair data ... done ( 0.0 sec) -Shell pair information -Total number of shell pairs ... 2628 -Shell pairs after pre-screening ... 2425 -Total number of primitive shell pairs ... 3762 -Primitive shell pairs kept ... 3247 - la=0 lb=0: 747 shell pairs - la=1 lb=0: 688 shell pairs - la=1 lb=1: 153 shell pairs - la=2 lb=0: 400 shell pairs - la=2 lb=1: 170 shell pairs - la=2 lb=2: 55 shell pairs - la=3 lb=0: 125 shell pairs - la=3 lb=1: 51 shell pairs - la=3 lb=2: 30 shell pairs - la=3 lb=3: 6 shell pairs - -Calculating one electron integrals ... done ( 0.0 sec) -Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.0 sec) -Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 69.998919642342 Eh - -SHARK setup successfully completed in 0.2 seconds - -Maximum memory used throughout the entire GTOINT-calculation: 19.1 MB - - - ************************************************************ - * Program running with 4 parallel MPI-processes * - * working on a common directory * - ************************************************************ - -Diagonalization of the overlap matrix: -Smallest eigenvalue ... 9.959e-04 -Time for diagonalization ... 0.004 sec -Threshold for overlap eigenvalues ... 1.000e-08 -Number of eigenvalues below threshold ... 0 -Time for construction of square roots ... 0.002 sec -Total time needed ... 0.006 sec - --------------- -SCF ITERATIONS --------------- -ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp - *** Starting incremental Fock matrix formation *** - *** Initiating the SOSCF procedure *** - *** Re-Reading the Fockian *** - *** Removing any level shift *** -ITER Energy Delta-E Grad Rot Max-DP RMS-DP - 0 -152.97462062 -152.9746206217 0.000846 0.000846 0.001284 0.000041 - *** Restarting incremental Fock matrix formation *** - 1 -152.97465637 -0.0000357498 0.000383 0.000325 0.000800 0.000023 - 2 -152.97466160 -0.0000052304 0.000148 0.000240 0.000314 0.000012 - 3 -152.97466226 -0.0000006617 0.000117 0.000107 0.000083 0.000003 - 4 -152.97466241 -0.0000001503 0.000011 0.000008 0.000015 0.000001 - 5 -152.97466242 -0.0000000031 0.000004 0.000005 0.000004 0.000000 - **** Energy Check signals convergence **** - ***Rediagonalizing the Fockian in SOSCF/NRSCF*** - - ***************************************************** - * SUCCESS * - * SCF CONVERGED AFTER 6 CYCLES * - ***************************************************** - -Total Energy : -152.97466242 Eh -4162.65219 eV - Last Energy change ... -5.2168e-10 Tolerance : 1.0000e-08 - Last MAX-Density change ... 1.6715e-06 Tolerance : 1.0000e-07 - **** THE GBW FILE WAS UPDATED (aiida.gbw) **** - **** DENSITY aiida.scfp WAS UPDATED **** - **** ENERGY FILE WAS UPDATED (aiida.en.tmp) **** - **** THE GBW FILE WAS UPDATED (aiida.gbw) **** - **** DENSITY aiida.scfp WAS UPDATED **** -Total SCF time: 0 days 0 hours 0 min 5 sec - -Maximum memory used throughout the entire SCF-calculation: 229.3 MB - - - ************************************************************ - * Program running with 4 parallel MPI-processes * - * working on a common directory * - ************************************************************ - ------------------------------------------------------------------------------- - ORCA MP2 ------------------------------------------------------------------------------- - -MP2 will be done in the AO integral direct mode -The Q1-step will be done using symmetric double matrices -Dimension of the basis ... 146 -Memory devoted for MP2 ... 3000 MB -Memory needed for all in one shot ... 37 MB -Number of MOs that can be treated together... 249 -MP2 density construction ... relaxed -The MP2 gradient is requested => amplitudes will be stored on disk -Total number of MOs ... 12 -Number of MOs treated per batch ... 3 -Number of batches necessary ... 1 -OPERATORS 0/ 0 PASS 0 ------------------------------------------------ - MP2 CORRELATION ENERGY : -0.611615155 Eh ------------------------------------------------ - - ---------------------- -MP2 DENSITY FORMATION ---------------------- - -Completing the external part of the density ... done -Storing the unrelaxed density ... done - -Calculating G(D) ... done -Completing the Lagrangian ... done -Solving the Z-vector equations ... - ------------------------------------------------------------------------------- - ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------- - -Input orbitals are from ... aiida.gbw -Input Perturbation ... aiida.pin.tmp -Wavefunction output ... aiida.pout.tmp -Perturbation mode ... Real perturbation (singlet) -Solver ... POPLE -Max. number of iterations ... 128 -Convergence tolerance ... 1.000e-04 -Integral handling ... Direct -Number of perturbations ... 1 -Number of operators ... 1 -Orbital ranges used for CP-SCF: - Operator 0: Orbitals 0... 11 to 12...145 -Variables per perturbation ... 1608 -Memory available ... 1015.4 MB -Memory needed per perturbation ... 1.3 MB -Perturbations treated per batch... 1 -Number of batches ... 1 - CP-SCF ITERATION 0: 6.1482e-02 ( 1.3 sec) - CP-SCF ITERATION 1: 1.7434e-02 ( 1.4 sec) - CP-SCF ITERATION 2: 7.0132e-03 ( 1.4 sec) - CP-SCF ITERATION 3: 1.8283e-03 ( 1.3 sec) - CP-SCF ITERATION 4: 6.1680e-04 ( 1.4 sec) - CP-SCF ITERATION 5: 1.9912e-04 ( 1.4 sec) - CP-SCF ITERATION 6: 4.7820e-05 ( 1.3 sec) - *** THE CP-SCF HAS CONVERGED *** - ... done -Finalizing the relaxed density ... done -Transforming P to the AO basis ... done -Storing the relaxed density ... done - ------------------------------------- -ENERGY WEIGHTED DENSITY FINALIZATION ------------------------------------- - -Gathering the parts of the W-matrix ... done -Forming the Z-density ... done -Transforming Z to the AO basis ... done -Calculating G(Z) ... done -Finalizing the W-matrix ... done -Transforming W to the AO basis and storing ... done - ----------------------------------- -MP2 DERIVATIVE INTEGRAL GENERATION ----------------------------------- - - -Input Wavefunction Amplitudes ... aiida.mp2tsaa.tmp -Input Correlated Electron Density ... aiida.pmp2re -Input Energy Weighted Density ... aiida.wmp2.tmp -Input SCF Electron Density ... aiida.scfp - -One-Electron Terms ... - ... One-Electron Terms done -Prescreening matrices ... done - -Batch handling in the gradient evaluation: -Memory available ... 3000.0 MB -Memory per occupied orbital in Q2 ... 2.0 MB -Memory per occupied orbital in Q3 ... 0.1 MB -Total memory requirement per |i> ... 2.0 MB -Max. Number of orbitals possible ... 1495 -Number of orbitals treated per batch ... 12 -Number of batches to be done ... 1 -Batch 0: i= 0 ... 11 - ---------------------------------------- -MP2 TOTAL ENERGY: -153.586277573 Eh ---------------------------------------- - -The final MP2 gradient - 0: -0.00095935 -0.00102586 0.00000003 - 1: 0.00091518 0.00003357 -0.00000008 - 2: -0.00094110 -0.00079637 0.00000003 - 3: 0.00015617 -0.00035087 0.00000000 - 4: 0.00039245 0.00080065 0.00019512 - 5: 0.00039246 0.00080065 -0.00019512 - 6: 0.00004418 0.00053823 0.00000003 - ------------------------------------ -NORM OF THE MP2 GRADIENT: 0.002537 ------------------------------------ - -Maximum memory used throughout the entire MP2-calculation: 141.3 MB - -------------------------- -------------------- -FINAL SINGLE POINT ENERGY -153.586277572548 -------------------------- -------------------- - ------------------------------------------------------------------------------- - ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------- - -Reading the OPT-File .... done -Getting information on internals .... done -Copying old internal coords+grads .... done -Making the new internal coordinates .... (new redundants).... done -Validating the new internal coordinates .... (new redundants).... done -Calculating the B-matrix .... done -Calculating the G,G- and P matrices .... done -Transforming gradient to internals .... done -Projecting the internal gradient .... done -Number of atoms .... 7 -Number of internal coordinates .... 21 -Current Energy .... -153.586277573 Eh -Current gradient norm .... 0.002537070 Eh/bohr -Maximum allowed component of the step .... 0.300 -Current trust radius .... 0.300 -Updating the Hessian (BFGS) .... done -Forming the augmented Hessian .... done -Diagonalizing the augmented Hessian .... done -Last element of RFO vector .... 0.999917356 -Lowest eigenvalues of augmented Hessian: - -0.000018396 0.013094490 0.013094490 0.089595393 0.138388560 -Length of the computed step .... 0.012857234 -The final length of the internal step .... 0.012857234 -Converting the step to cartesian space: - Initial RMS(Int)= 0.0028056785 -Transforming coordinates: - Iter 0: RMS(Cart)= 0.0025781554 RMS(Int)= 1.3711059627 - Iter 1: RMS(Cart)= 0.0000059229 RMS(Int)= 0.0000060317 - Iter 2: RMS(Cart)= 0.0000000189 RMS(Int)= 0.0000000246 -done -Storing new coordinates .... done - - .--------------------. - ----------------------|Geometry convergence|------------------------- - Item value Tolerance Converged - --------------------------------------------------------------------- - Energy change -0.0000791952 0.0000050000 NO - RMS gradient 0.0004439049 0.0001000000 NO - MAX gradient 0.0012027769 0.0003000000 NO - RMS step 0.0028056785 0.0020000000 NO - MAX step 0.0076677972 0.0040000000 NO - ........................................................ - Max(Bonds) 0.0008 Max(Angles) 0.44 - Max(Dihed) 0.25 Max(Improp) 0.00 - --------------------------------------------------------------------- - -The optimization has not yet converged - more geometry cycles are needed - - - --------------------------------------------------------------------------- - Redundant Internal Coordinates - (Angstroem and degrees) - - Definition Value dE/dq Step New-Value - ---------------------------------------------------------------------------- - 1. B(C 1,C 0) 1.4927 0.000029 -0.0002 1.4924 - 2. B(O 2,C 1) 1.2091 -0.001203 -0.0000 1.2090 - 3. B(H 3,C 0) 1.0817 -0.000381 0.0003 1.0820 - 4. B(H 4,C 0) 1.0860 -0.000359 0.0004 1.0865 - 5. B(H 5,C 0) 1.0860 -0.000359 0.0004 1.0865 - 6. B(H 6,C 1) 1.0992 -0.000480 0.0008 1.1001 - 7. A(H 3,C 0,H 4) 110.03 -0.000118 0.13 110.16 - 8. A(C 1,C 0,H 4) 109.47 -0.000175 0.03 109.50 - 9. A(C 1,C 0,H 3) 110.11 -0.000211 0.11 110.22 - 10. A(C 1,C 0,H 5) 109.47 -0.000175 0.03 109.50 - 11. A(H 3,C 0,H 5) 110.03 -0.000118 0.13 110.16 - 12. A(H 4,C 0,H 5) 107.70 0.000816 -0.44 107.26 - 13. A(O 2,C 1,H 6) 120.22 0.000034 -0.03 120.19 - 14. A(C 0,C 1,H 6) 115.44 0.000550 -0.12 115.32 - 15. A(C 0,C 1,O 2) 124.34 -0.000584 0.15 124.48 - 16. D(O 2,C 1,C 0,H 4) -121.08 0.000392 -0.25 -121.33 - 17. D(O 2,C 1,C 0,H 5) 121.08 -0.000392 0.25 121.33 - 18. D(H 6,C 1,C 0,H 3) 180.00 -0.000000 0.00 180.00 - 19. D(H 6,C 1,C 0,H 4) 58.92 0.000392 -0.25 58.67 - 20. D(H 6,C 1,C 0,H 5) -58.92 -0.000392 0.25 -58.67 - 21. D(O 2,C 1,C 0,H 3) 0.00 0.000000 -0.00 -0.00 - ---------------------------------------------------------------------------- - - ************************************************************* - * GEOMETRY OPTIMIZATION CYCLE 4 * - ************************************************************* ---------------------------------- -CARTESIAN COORDINATES (ANGSTROEM) ---------------------------------- - C 5.386385 6.100094 5.893111 - C 6.877078 6.028355 5.893112 - O 7.608729 6.990893 5.893111 - H 5.061690 7.132187 5.893111 - H 4.998610 5.585577 6.767947 - H 4.998610 5.585577 5.018275 - H 7.299255 5.012535 5.893110 - ----------------------------- -CARTESIAN COORDINATES (A.U.) ----------------------------- - NO LB ZA FRAG MASS X Y Z - 0 C 6.0000 0 12.011 10.178793 11.527507 11.136366 - 1 C 6.0000 0 12.011 12.995794 11.391939 11.136367 - 2 O 8.0000 0 15.999 14.378413 13.210874 11.136365 - 3 H 1.0000 0 1.008 9.565208 13.477880 11.136365 - 4 H 1.0000 0 1.008 9.446004 10.555211 12.789565 - 5 H 1.0000 0 1.008 9.446005 10.555210 9.483166 - 6 H 1.0000 0 1.008 13.793593 9.472319 11.136365 - --------------------------------- -INTERNAL COORDINATES (ANGSTROEM) --------------------------------- - C 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 1.492418178850 0.00000000 0.00000000 - O 2 1 0 1.209046340246 124.48417632 0.00000000 - H 1 2 3 1.081962136156 110.21873898 0.00000000 - H 1 2 3 1.086478105772 109.49554809 238.66867204 - H 1 2 3 1.086478107069 109.49555328 121.33120963 - H 2 1 3 1.100055543891 115.32310778 180.00014522 - ---------------------------- -INTERNAL COORDINATES (A.U.) ---------------------------- - C 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 2.820261635312 0.00000000 0.00000000 - O 2 1 0 2.284766466285 124.48417632 0.00000000 - H 1 2 3 2.044612124607 110.21873898 0.00000000 - H 1 2 3 2.053146070411 109.49554809 238.66867204 - H 1 2 3 2.053146072862 109.49555328 121.33120963 - H 2 1 3 2.078803710055 115.32310778 180.00014522 - - - - ************************************************************ - * Program running with 4 parallel MPI-processes * - * working on a common directory * - ************************************************************ ------------------------------------------------------------------------------- - ___ - / \ - P O W E R E D B Y - - / \ - | | | _ _ __ _____ __ __ - | | | | | | | / \ | _ \ | | / | - \ \/ | | | | / \ | | | | | | / / - / \ \ | |__| | / /\ \ | |_| | | |/ / - | | | | __ | / /__\ \ | / | \ - | | | | | | | | __ | | \ | |\ \ - \ / | | | | | | | | | |\ \ | | \ \ - \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - - - O R C A' S B I G F R I E N D - - & - - I N T E G R A L F E E D E R - - - v1 FN, 2020, v2 2021 ------------------------------------------------------------------------------- - - -Reading SHARK input file aiida.SHARKINP.tmp ... ok ----------------------- -SHARK INTEGRAL PACKAGE ----------------------- - -Number of atoms ... 7 -Number of basis functions ... 164 -Number of shells ... 72 -Maximum angular momentum ... 3 -Integral batch strategy ... SHARK/LIBINT Hybrid -RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) -Printlevel ... 1 -Contraction scheme used ... PARTIAL GENERAL contraction -Coulomb Range Separation ... NOT USED -Exchange Range Separation ... NOT USED -Finite Nucleus Model ... NOT USED -Auxiliary Coulomb fitting basis ... NOT available -Auxiliary J/K fitting basis ... NOT available -Auxiliary Correlation fitting basis ... AVAILABLE - # of basis functions in Aux-C ... 363 - # of shells in Aux-C ... 109 - Maximum angular momentum in Aux-C ... 4 -Auxiliary 'external' fitting basis ... NOT available -Integral threshold ... 2.500000e-11 -Primitive cut-off ... 2.500000e-12 -Primitive pair pre-selection threshold ... 2.500000e-12 - -Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 72 -Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 54 -Organizing shell pair data ... done ( 0.0 sec) -Shell pair information -Total number of shell pairs ... 2628 -Shell pairs after pre-screening ... 2425 -Total number of primitive shell pairs ... 3762 -Primitive shell pairs kept ... 3247 - la=0 lb=0: 747 shell pairs - la=1 lb=0: 688 shell pairs - la=1 lb=1: 153 shell pairs - la=2 lb=0: 400 shell pairs - la=2 lb=1: 170 shell pairs - la=2 lb=2: 55 shell pairs - la=3 lb=0: 125 shell pairs - la=3 lb=1: 51 shell pairs - la=3 lb=2: 30 shell pairs - la=3 lb=3: 6 shell pairs - -Calculating one electron integrals ... done ( 0.0 sec) -Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.0 sec) -Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 69.983424581904 Eh - -SHARK setup successfully completed in 0.2 seconds - -Maximum memory used throughout the entire GTOINT-calculation: 19.1 MB - - - ************************************************************ - * Program running with 4 parallel MPI-processes * - * working on a common directory * - ************************************************************ - -Diagonalization of the overlap matrix: -Smallest eigenvalue ... 9.952e-04 -Time for diagonalization ... 0.004 sec -Threshold for overlap eigenvalues ... 1.000e-08 -Number of eigenvalues below threshold ... 0 -Time for construction of square roots ... 0.002 sec -Total time needed ... 0.006 sec - --------------- -SCF ITERATIONS --------------- -ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp - *** Starting incremental Fock matrix formation *** - *** Initiating the SOSCF procedure *** - *** Re-Reading the Fockian *** - *** Removing any level shift *** -ITER Energy Delta-E Grad Rot Max-DP RMS-DP - 0 -152.97465381 -152.9746538118 0.000327 0.000327 0.000407 0.000014 - *** Restarting incremental Fock matrix formation *** - 1 -152.97465913 -0.0000053180 0.000133 0.000110 0.000173 0.000007 - 2 -152.97465992 -0.0000007874 0.000042 0.000086 0.000088 0.000003 - 3 -152.97466001 -0.0000000921 0.000023 0.000025 0.000029 0.000001 - 4 -152.97466002 -0.0000000060 0.000015 0.000011 0.000008 0.000000 - **** Energy Check signals convergence **** - ***Rediagonalizing the Fockian in SOSCF/NRSCF*** - - ***************************************************** - * SUCCESS * - * SCF CONVERGED AFTER 5 CYCLES * - ***************************************************** - -Total Energy : -152.97466002 Eh -4162.65212 eV - Last Energy change ... -1.8142e-09 Tolerance : 1.0000e-08 - Last MAX-Density change ... 2.7226e-06 Tolerance : 1.0000e-07 - **** THE GBW FILE WAS UPDATED (aiida.gbw) **** - **** DENSITY aiida.scfp WAS UPDATED **** - **** ENERGY FILE WAS UPDATED (aiida.en.tmp) **** - **** THE GBW FILE WAS UPDATED (aiida.gbw) **** - **** DENSITY aiida.scfp WAS UPDATED **** -Total SCF time: 0 days 0 hours 0 min 5 sec - -Maximum memory used throughout the entire SCF-calculation: 229.3 MB - - - ************************************************************ - * Program running with 4 parallel MPI-processes * - * working on a common directory * - ************************************************************ - ------------------------------------------------------------------------------- - ORCA MP2 ------------------------------------------------------------------------------- - -MP2 will be done in the AO integral direct mode -The Q1-step will be done using symmetric double matrices -Dimension of the basis ... 146 -Memory devoted for MP2 ... 3000 MB -Memory needed for all in one shot ... 37 MB -Number of MOs that can be treated together... 249 -MP2 density construction ... relaxed -The MP2 gradient is requested => amplitudes will be stored on disk -Total number of MOs ... 12 -Number of MOs treated per batch ... 3 -Number of batches necessary ... 1 -OPERATORS 0/ 0 PASS 0 ------------------------------------------------ - MP2 CORRELATION ENERGY : -0.611629705 Eh ------------------------------------------------ - - ---------------------- -MP2 DENSITY FORMATION ---------------------- - -Completing the external part of the density ... done -Storing the unrelaxed density ... done - -Calculating G(D) ... done -Completing the Lagrangian ... done -Solving the Z-vector equations ... - ------------------------------------------------------------------------------- - ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------- - -Input orbitals are from ... aiida.gbw -Input Perturbation ... aiida.pin.tmp -Wavefunction output ... aiida.pout.tmp -Perturbation mode ... Real perturbation (singlet) -Solver ... POPLE -Max. number of iterations ... 128 -Convergence tolerance ... 1.000e-04 -Integral handling ... Direct -Number of perturbations ... 1 -Number of operators ... 1 -Orbital ranges used for CP-SCF: - Operator 0: Orbitals 0... 11 to 12...145 -Variables per perturbation ... 1608 -Memory available ... 1015.4 MB -Memory needed per perturbation ... 1.3 MB -Perturbations treated per batch... 1 -Number of batches ... 1 - CP-SCF ITERATION 0: 6.1529e-02 ( 1.3 sec) - CP-SCF ITERATION 1: 1.7444e-02 ( 1.3 sec) - CP-SCF ITERATION 2: 7.0195e-03 ( 1.4 sec) - CP-SCF ITERATION 3: 1.8254e-03 ( 1.3 sec) - CP-SCF ITERATION 4: 6.1581e-04 ( 1.4 sec) - CP-SCF ITERATION 5: 1.9934e-04 ( 1.4 sec) - CP-SCF ITERATION 6: 4.7905e-05 ( 1.4 sec) - *** THE CP-SCF HAS CONVERGED *** - ... done -Finalizing the relaxed density ... done -Transforming P to the AO basis ... done -Storing the relaxed density ... done - ------------------------------------- -ENERGY WEIGHTED DENSITY FINALIZATION ------------------------------------- - -Gathering the parts of the W-matrix ... done -Forming the Z-density ... done -Transforming Z to the AO basis ... done -Calculating G(Z) ... done -Finalizing the W-matrix ... done -Transforming W to the AO basis and storing ... done - ----------------------------------- -MP2 DERIVATIVE INTEGRAL GENERATION ----------------------------------- - - -Input Wavefunction Amplitudes ... aiida.mp2tsaa.tmp -Input Correlated Electron Density ... aiida.pmp2re -Input Energy Weighted Density ... aiida.wmp2.tmp -Input SCF Electron Density ... aiida.scfp - -One-Electron Terms ... - ... One-Electron Terms done -Prescreening matrices ... done - -Batch handling in the gradient evaluation: -Memory available ... 3000.0 MB -Memory per occupied orbital in Q2 ... 2.0 MB -Memory per occupied orbital in Q3 ... 0.1 MB -Total memory requirement per |i> ... 2.0 MB -Max. Number of orbitals possible ... 1495 -Number of orbitals treated per batch ... 12 -Number of batches to be done ... 1 -Batch 0: i= 0 ... 11 - ---------------------------------------- -MP2 TOTAL ENERGY: -153.586289722 Eh ---------------------------------------- - -The final MP2 gradient - 0: -0.00044228 -0.00061869 -0.00000010 - 1: 0.00051753 0.00086105 0.00000031 - 2: -0.00059047 -0.00088260 -0.00000010 - 3: 0.00016915 -0.00005813 -0.00000000 - 4: 0.00008383 0.00029238 0.00002705 - 5: 0.00008379 0.00029238 -0.00002705 - 6: 0.00017845 0.00011361 -0.00000011 - ------------------------------------ -NORM OF THE MP2 GRADIENT: 0.001726 ------------------------------------ - -Maximum memory used throughout the entire MP2-calculation: 141.3 MB - -------------------------- -------------------- -FINAL SINGLE POINT ENERGY -153.586289722091 -------------------------- -------------------- - ------------------------------------------------------------------------------- - ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------- - -Reading the OPT-File .... done -Getting information on internals .... done -Copying old internal coords+grads .... done -Making the new internal coordinates .... (new redundants).... done -Validating the new internal coordinates .... (new redundants).... done -Calculating the B-matrix .... done -Calculating the G,G- and P matrices .... done -Transforming gradient to internals .... done -Projecting the internal gradient .... done -Number of atoms .... 7 -Number of internal coordinates .... 21 -Current Energy .... -153.586289722 Eh -Current gradient norm .... 0.001725834 Eh/bohr -Maximum allowed component of the step .... 0.300 -Current trust radius .... 0.300 -Updating the Hessian (BFGS) .... done -Forming the augmented Hessian .... done -Diagonalizing the augmented Hessian .... done -Last element of RFO vector .... 0.999972124 -Lowest eigenvalues of augmented Hessian: - -0.000005071 0.013094490 0.013094491 0.063329428 0.138388560 -Length of the computed step .... 0.007466915 -The final length of the internal step .... 0.007466915 -Converting the step to cartesian space: - Initial RMS(Int)= 0.0016294144 -Transforming coordinates: - Iter 0: RMS(Cart)= 0.0015935514 RMS(Int)= 1.3711027921 - Iter 1: RMS(Cart)= 0.0000021591 RMS(Int)= 0.0000021629 - Iter 2: RMS(Cart)= 0.0000000034 RMS(Int)= 0.0000000046 -done -Storing new coordinates .... done - - .--------------------. - ----------------------|Geometry convergence|------------------------- - Item value Tolerance Converged - --------------------------------------------------------------------- - Energy change -0.0000121495 0.0000050000 NO - RMS gradient 0.0002708679 0.0001000000 NO - MAX gradient 0.0010599959 0.0003000000 NO - RMS step 0.0016294144 0.0020000000 YES - MAX step 0.0039971143 0.0040000000 YES - ........................................................ - Max(Bonds) 0.0005 Max(Angles) 0.23 - Max(Dihed) 0.15 Max(Improp) 0.00 - --------------------------------------------------------------------- - -The optimization has not yet converged - more geometry cycles are needed - - - --------------------------------------------------------------------------- - Redundant Internal Coordinates - (Angstroem and degrees) - - Definition Value dE/dq Step New-Value - ---------------------------------------------------------------------------- - 1. B(C 1,C 0) 1.4924 0.000101 -0.0003 1.4921 - 2. B(O 2,C 1) 1.2090 -0.001060 0.0005 1.2096 - 3. B(H 3,C 0) 1.0820 -0.000106 0.0001 1.0821 - 4. B(H 4,C 0) 1.0865 -0.000147 0.0003 1.0868 - 5. B(H 5,C 0) 1.0865 -0.000147 0.0003 1.0868 - 6. B(H 6,C 1) 1.1001 -0.000036 0.0002 1.1002 - 7. A(H 3,C 0,H 4) 110.16 -0.000007 0.07 110.23 - 8. A(C 1,C 0,H 4) 109.50 0.000056 -0.02 109.48 - 9. A(C 1,C 0,H 3) 110.22 -0.000302 0.12 110.34 - 10. A(C 1,C 0,H 5) 109.50 0.000056 -0.02 109.48 - 11. A(H 3,C 0,H 5) 110.16 -0.000007 0.07 110.23 - 12. A(H 4,C 0,H 5) 107.26 0.000219 -0.23 107.03 - 13. A(O 2,C 1,H 6) 120.19 -0.000193 0.03 120.22 - 14. A(C 0,C 1,H 6) 115.32 0.000240 -0.08 115.25 - 15. A(C 0,C 1,O 2) 124.48 -0.000047 0.05 124.53 - 16. D(O 2,C 1,C 0,H 4) -121.33 0.000165 -0.15 -121.48 - 17. D(O 2,C 1,C 0,H 5) 121.33 -0.000165 0.15 121.48 - 18. D(H 6,C 1,C 0,H 3) -180.00 0.000000 -0.00 -180.00 - 19. D(H 6,C 1,C 0,H 4) 58.67 0.000165 -0.15 58.52 - 20. D(H 6,C 1,C 0,H 5) -58.67 -0.000165 0.15 -58.52 - 21. D(O 2,C 1,C 0,H 3) -0.00 -0.000000 0.00 0.00 - ---------------------------------------------------------------------------- - - ************************************************************* - * GEOMETRY OPTIMIZATION CYCLE 5 * - ************************************************************* ---------------------------------- -CARTESIAN COORDINATES (ANGSTROEM) ---------------------------------- - C 5.386841 6.101270 5.893110 - C 6.877218 6.028962 5.893108 - O 7.610367 6.991016 5.893112 - H 5.060279 7.132909 5.893111 - H 4.998980 5.584404 6.766895 - H 4.998977 5.584404 5.019327 - H 7.297695 5.012251 5.893113 - ----------------------------- -CARTESIAN COORDINATES (A.U.) ----------------------------- - NO LB ZA FRAG MASS X Y Z - 0 C 6.0000 0 12.011 10.179655 11.529730 11.136365 - 1 C 6.0000 0 12.011 12.996058 11.393088 11.136360 - 2 O 8.0000 0 15.999 14.381509 13.211105 11.136368 - 3 H 1.0000 0 1.008 9.562542 13.479245 11.136366 - 4 H 1.0000 0 1.008 9.446703 10.552994 12.787579 - 5 H 1.0000 0 1.008 9.446698 10.552994 9.485153 - 6 H 1.0000 0 1.008 13.790645 9.471783 11.136369 - --------------------------------- -INTERNAL COORDINATES (ANGSTROEM) --------------------------------- - C 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 1.492129116455 0.00000000 0.00000000 - O 2 1 0 1.209567754654 124.53220827 0.00000000 - H 1 2 3 1.082091558778 110.34265797 0.00000000 - H 1 2 3 1.086778391504 109.47684996 238.51946119 - H 1 2 3 1.086778365372 109.47683661 121.48122707 - H 2 1 3 1.100228336325 115.24598196 179.99931161 - ---------------------------- -INTERNAL COORDINATES (A.U.) ---------------------------- - C 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 2.819715386551 0.00000000 0.00000000 - O 2 1 0 2.285751796717 124.53220827 0.00000000 - H 1 2 3 2.044856697918 110.34265797 0.00000000 - H 1 2 3 2.053713528205 109.47684996 238.51946119 - H 1 2 3 2.053713478823 109.47683661 121.48122707 - H 2 1 3 2.079130240435 115.24598196 179.99931161 - - - - ************************************************************ - * Program running with 4 parallel MPI-processes * - * working on a common directory * - ************************************************************ ------------------------------------------------------------------------------- - ___ - / \ - P O W E R E D B Y - - / \ - | | | _ _ __ _____ __ __ - | | | | | | | / \ | _ \ | | / | - \ \/ | | | | / \ | | | | | | / / - / \ \ | |__| | / /\ \ | |_| | | |/ / - | | | | __ | / /__\ \ | / | \ - | | | | | | | | __ | | \ | |\ \ - \ / | | | | | | | | | |\ \ | | \ \ - \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - - - O R C A' S B I G F R I E N D - - & - - I N T E G R A L F E E D E R - - - v1 FN, 2020, v2 2021 ------------------------------------------------------------------------------- - - -Reading SHARK input file aiida.SHARKINP.tmp ... ok ----------------------- -SHARK INTEGRAL PACKAGE ----------------------- - -Number of atoms ... 7 -Number of basis functions ... 164 -Number of shells ... 72 -Maximum angular momentum ... 3 -Integral batch strategy ... SHARK/LIBINT Hybrid -RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) -Printlevel ... 1 -Contraction scheme used ... PARTIAL GENERAL contraction -Coulomb Range Separation ... NOT USED -Exchange Range Separation ... NOT USED -Finite Nucleus Model ... NOT USED -Auxiliary Coulomb fitting basis ... NOT available -Auxiliary J/K fitting basis ... NOT available -Auxiliary Correlation fitting basis ... AVAILABLE - # of basis functions in Aux-C ... 363 - # of shells in Aux-C ... 109 - Maximum angular momentum in Aux-C ... 4 -Auxiliary 'external' fitting basis ... NOT available -Integral threshold ... 2.500000e-11 -Primitive cut-off ... 2.500000e-12 -Primitive pair pre-selection threshold ... 2.500000e-12 - -Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 72 -Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 54 -Organizing shell pair data ... done ( 0.0 sec) -Shell pair information -Total number of shell pairs ... 2628 -Shell pairs after pre-screening ... 2425 -Total number of primitive shell pairs ... 3762 -Primitive shell pairs kept ... 3247 - la=0 lb=0: 747 shell pairs - la=1 lb=0: 688 shell pairs - la=1 lb=1: 153 shell pairs - la=2 lb=0: 400 shell pairs - la=2 lb=1: 170 shell pairs - la=2 lb=2: 55 shell pairs - la=3 lb=0: 125 shell pairs - la=3 lb=1: 51 shell pairs - la=3 lb=2: 30 shell pairs - la=3 lb=3: 6 shell pairs - -Calculating one electron integrals ... done ( 0.0 sec) -Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.0 sec) -Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 69.967576515492 Eh - -SHARK setup successfully completed in 0.2 seconds - -Maximum memory used throughout the entire GTOINT-calculation: 19.1 MB - - - ************************************************************ - * Program running with 4 parallel MPI-processes * - * working on a common directory * - ************************************************************ - -Diagonalization of the overlap matrix: -Smallest eigenvalue ... 9.946e-04 -Time for diagonalization ... 0.004 sec -Threshold for overlap eigenvalues ... 1.000e-08 -Number of eigenvalues below threshold ... 0 -Time for construction of square roots ... 0.002 sec -Total time needed ... 0.006 sec - --------------- -SCF ITERATIONS --------------- -ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp - *** Starting incremental Fock matrix formation *** - *** Initiating the SOSCF procedure *** - *** Re-Reading the Fockian *** - *** Removing any level shift *** -ITER Energy Delta-E Grad Rot Max-DP RMS-DP - 0 -152.97460237 -152.9746023745 0.000196 0.000196 0.000174 0.000008 - *** Restarting incremental Fock matrix formation *** - 1 -152.97460417 -0.0000017956 0.000078 0.000076 0.000091 0.000004 - 2 -152.97460444 -0.0000002693 0.000028 0.000040 0.000046 0.000002 - 3 -152.97460447 -0.0000000342 0.000020 0.000028 0.000017 0.000000 - 4 -152.97460448 -0.0000000022 0.000006 0.000005 0.000006 0.000000 - ***Gradient check signals convergence*** - ***Rediagonalizing the Fockian in SOSCF/NRSCF*** - - ***************************************************** - * SUCCESS * - * SCF CONVERGED AFTER 5 CYCLES * - ***************************************************** - -Total Energy : -152.97460448 Eh -4162.65061 eV - Last Energy change ... -4.9585e-10 Tolerance : 1.0000e-08 - Last MAX-Density change ... 3.0796e-06 Tolerance : 1.0000e-07 - **** THE GBW FILE WAS UPDATED (aiida.gbw) **** - **** DENSITY aiida.scfp WAS UPDATED **** - **** ENERGY FILE WAS UPDATED (aiida.en.tmp) **** - **** THE GBW FILE WAS UPDATED (aiida.gbw) **** - **** DENSITY aiida.scfp WAS UPDATED **** -Total SCF time: 0 days 0 hours 0 min 4 sec - -Maximum memory used throughout the entire SCF-calculation: 229.3 MB - - - ************************************************************ - * Program running with 4 parallel MPI-processes * - * working on a common directory * - ************************************************************ - ------------------------------------------------------------------------------- - ORCA MP2 ------------------------------------------------------------------------------- - -MP2 will be done in the AO integral direct mode -The Q1-step will be done using symmetric double matrices -Dimension of the basis ... 146 -Memory devoted for MP2 ... 3000 MB -Memory needed for all in one shot ... 37 MB -Number of MOs that can be treated together... 249 -MP2 density construction ... relaxed -The MP2 gradient is requested => amplitudes will be stored on disk -Total number of MOs ... 12 -Number of MOs treated per batch ... 3 -Number of batches necessary ... 1 -OPERATORS 0/ 0 PASS 0 ------------------------------------------------ - MP2 CORRELATION ENERGY : -0.611688205 Eh ------------------------------------------------ - - ---------------------- -MP2 DENSITY FORMATION ---------------------- - -Completing the external part of the density ... done -Storing the unrelaxed density ... done - -Calculating G(D) ... done -Completing the Lagrangian ... done -Solving the Z-vector equations ... - ------------------------------------------------------------------------------- - ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------- - -Input orbitals are from ... aiida.gbw -Input Perturbation ... aiida.pin.tmp -Wavefunction output ... aiida.pout.tmp -Perturbation mode ... Real perturbation (singlet) -Solver ... POPLE -Max. number of iterations ... 128 -Convergence tolerance ... 1.000e-04 -Integral handling ... Direct -Number of perturbations ... 1 -Number of operators ... 1 -Orbital ranges used for CP-SCF: - Operator 0: Orbitals 0... 11 to 12...145 -Variables per perturbation ... 1608 -Memory available ... 1015.4 MB -Memory needed per perturbation ... 1.3 MB -Perturbations treated per batch... 1 -Number of batches ... 1 - CP-SCF ITERATION 0: 6.1609e-02 ( 1.3 sec) - CP-SCF ITERATION 1: 1.7488e-02 ( 1.3 sec) - CP-SCF ITERATION 2: 7.0411e-03 ( 1.4 sec) - CP-SCF ITERATION 3: 1.8363e-03 ( 1.4 sec) - CP-SCF ITERATION 4: 6.1980e-04 ( 1.4 sec) - CP-SCF ITERATION 5: 2.0033e-04 ( 1.4 sec) - CP-SCF ITERATION 6: 4.8137e-05 ( 1.4 sec) - *** THE CP-SCF HAS CONVERGED *** - ... done -Finalizing the relaxed density ... done -Transforming P to the AO basis ... done -Storing the relaxed density ... done - ------------------------------------- -ENERGY WEIGHTED DENSITY FINALIZATION ------------------------------------- - -Gathering the parts of the W-matrix ... done -Forming the Z-density ... done -Transforming Z to the AO basis ... done -Calculating G(Z) ... done -Finalizing the W-matrix ... done -Transforming W to the AO basis and storing ... done - ----------------------------------- -MP2 DERIVATIVE INTEGRAL GENERATION ----------------------------------- - - -Input Wavefunction Amplitudes ... aiida.mp2tsaa.tmp -Input Correlated Electron Density ... aiida.pmp2re -Input Energy Weighted Density ... aiida.wmp2.tmp -Input SCF Electron Density ... aiida.scfp - -One-Electron Terms ... - ... One-Electron Terms done -Prescreening matrices ... done - -Batch handling in the gradient evaluation: -Memory available ... 3000.0 MB -Memory per occupied orbital in Q2 ... 2.0 MB -Memory per occupied orbital in Q3 ... 0.1 MB -Total memory requirement per |i> ... 2.0 MB -Max. Number of orbitals possible ... 1495 -Number of orbitals treated per batch ... 12 -Number of batches to be done ... 1 -Batch 0: i= 0 ... 11 - ---------------------------------------- -MP2 TOTAL ENERGY: -153.586292682 Eh ---------------------------------------- - -The final MP2 gradient - 0: -0.00008052 -0.00022773 0.00000047 - 1: -0.00000557 0.00035842 -0.00000148 - 2: -0.00002774 -0.00018578 0.00000048 - 3: 0.00009879 0.00007452 0.00000001 - 4: -0.00004395 0.00001054 -0.00001861 - 5: -0.00004375 0.00001054 0.00001861 - 6: 0.00010274 -0.00004051 0.00000051 - ------------------------------------ -NORM OF THE MP2 GRADIENT: 0.000504 ------------------------------------ - -Maximum memory used throughout the entire MP2-calculation: 141.3 MB - -------------------------- -------------------- -FINAL SINGLE POINT ENERGY -153.586292681501 -------------------------- -------------------- - ------------------------------------------------------------------------------- - ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------- - -Reading the OPT-File .... done -Getting information on internals .... done -Copying old internal coords+grads .... done -Making the new internal coordinates .... (new redundants).... done -Validating the new internal coordinates .... (new redundants).... done -Calculating the B-matrix .... done -Calculating the G,G- and P matrices .... done -Transforming gradient to internals .... done -Projecting the internal gradient .... done -Number of atoms .... 7 -Number of internal coordinates .... 21 -Current Energy .... -153.586292682 Eh -Current gradient norm .... 0.000504374 Eh/bohr -Maximum allowed component of the step .... 0.300 -Current trust radius .... 0.300 -Updating the Hessian (BFGS) .... done -Forming the augmented Hessian .... done -Diagonalizing the augmented Hessian .... done -Last element of RFO vector .... 0.999998523 -Lowest eigenvalues of augmented Hessian: - -0.000000456 0.013094490 0.013094552 0.058546164 0.138388561 -Length of the computed step .... 0.001718795 -The final length of the internal step .... 0.001718795 -Converting the step to cartesian space: - Initial RMS(Int)= 0.0003750718 -Transforming coordinates: - Iter 0: RMS(Cart)= 0.0004627222 RMS(Int)= 1.3710973968 - Iter 1: RMS(Cart)= 0.0000001674 RMS(Int)= 0.0000001676 - Iter 2: RMS(Cart)= 0.0000000001 RMS(Int)= 0.0000000001 -done -Storing new coordinates .... done - - .--------------------. - ----------------------|Geometry convergence|------------------------- - Item value Tolerance Converged - --------------------------------------------------------------------- - Energy change -0.0000029594 0.0000050000 YES - RMS gradient 0.0000787864 0.0001000000 YES - MAX gradient 0.0002050636 0.0003000000 YES - RMS step 0.0003750718 0.0020000000 YES - MAX step 0.0010003706 0.0040000000 YES - ........................................................ - Max(Bonds) 0.0001 Max(Angles) 0.06 - Max(Dihed) 0.03 Max(Improp) 0.00 - --------------------------------------------------------------------- - - ***********************HURRAY******************** - *** THE OPTIMIZATION HAS CONVERGED *** - ************************************************* - - - --------------------------------------------------------------------------- - Redundant Internal Coordinates - - --- Optimized Parameters --- - (Angstroem and degrees) - - Definition OldVal dE/dq Step FinalVal - ---------------------------------------------------------------------------- - 1. B(C 1,C 0) 1.4921 0.000063 -0.0001 1.4920 - 2. B(O 2,C 1) 1.2096 -0.000165 0.0001 1.2097 - 3. B(H 3,C 0) 1.0821 0.000041 -0.0000 1.0820 - 4. B(H 4,C 0) 1.0868 -0.000004 0.0000 1.0868 - 5. B(H 5,C 0) 1.0868 -0.000004 0.0000 1.0868 - 6. B(H 6,C 1) 1.1002 0.000077 -0.0001 1.1001 - 7. A(H 3,C 0,H 4) 110.23 0.000032 0.01 110.23 - 8. A(C 1,C 0,H 4) 109.48 0.000096 -0.02 109.45 - 9. A(C 1,C 0,H 3) 110.34 -0.000205 0.06 110.40 - 10. A(C 1,C 0,H 5) 109.48 0.000096 -0.02 109.45 - 11. A(H 3,C 0,H 5) 110.23 0.000033 0.01 110.23 - 12. A(H 4,C 0,H 5) 107.03 -0.000044 -0.03 107.00 - 13. A(O 2,C 1,H 6) 120.22 -0.000124 0.02 120.24 - 14. A(C 0,C 1,H 6) 115.25 0.000041 -0.02 115.23 - 15. A(C 0,C 1,O 2) 124.53 0.000083 -0.01 124.53 - 16. D(O 2,C 1,C 0,H 4) -121.48 0.000029 -0.03 -121.51 - 17. D(O 2,C 1,C 0,H 5) 121.48 -0.000028 0.03 121.51 - 18. D(H 6,C 1,C 0,H 3) 180.00 -0.000000 0.00 180.00 - 19. D(H 6,C 1,C 0,H 4) 58.52 0.000028 -0.03 58.49 - 20. D(H 6,C 1,C 0,H 5) -58.52 -0.000029 0.03 -58.49 - 21. D(O 2,C 1,C 0,H 3) 0.00 0.000000 -0.00 -0.00 - ---------------------------------------------------------------------------- - ******************************************************* - *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** - *** (AFTER 5 CYCLES) *** - ******************************************************* ---------------------------------- -CARTESIAN COORDINATES (ANGSTROEM) ---------------------------------- - C 5.386994 6.101610 5.893113 - C 6.877238 6.028952 5.893122 - O 7.610601 6.991016 5.893105 - H 5.059664 7.132956 5.893110 - H 4.999358 5.584288 6.766782 - H 4.999368 5.584287 5.019440 - H 7.297134 5.012108 5.893104 - ----------------------------- -CARTESIAN COORDINATES (A.U.) ----------------------------- - NO LB ZA FRAG MASS X Y Z - 0 C 6.0000 0 12.011 10.179943 11.530373 11.136369 - 1 C 6.0000 0 12.011 12.996096 11.393068 11.136387 - 2 O 8.0000 0 15.999 14.381952 13.211105 11.136355 - 3 H 1.0000 0 1.008 9.561380 13.479334 11.136364 - 4 H 1.0000 0 1.008 9.447418 10.552775 12.787365 - 5 H 1.0000 0 1.008 9.447436 10.552772 9.485367 - 6 H 1.0000 0 1.008 13.789585 9.471512 11.136352 - --------------------------------- -INTERNAL COORDINATES (ANGSTROEM) --------------------------------- - C 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 1.492013966090 0.00000000 0.00000000 - O 2 1 0 1.209706177028 124.52628082 0.00000000 - H 1 2 3 1.082043938369 110.39976132 0.00000000 - H 1 2 3 1.086821917410 109.45465158 238.48927249 - H 1 2 3 1.086822004388 109.45470788 121.50834489 - H 2 1 3 1.100129219320 115.22904314 180.00246636 - ---------------------------- -INTERNAL COORDINATES (A.U.) ---------------------------- - C 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 2.819497783895 0.00000000 0.00000000 - O 2 1 0 2.286013377097 124.52628082 0.00000000 - H 1 2 3 2.044766708387 110.39976132 0.00000000 - H 1 2 3 2.053795780248 109.45465158 238.48927249 - H 1 2 3 2.053795944612 109.45470788 121.50834489 - H 2 1 3 2.078942936439 115.22904314 180.00246636 - ---------------------- -BASIS SET INFORMATION ---------------------- -There are 3 groups of distinct atoms - - Group 1 Type C : 18s5p2d1f contracted to 4s3p2d1f pattern {8811/311/11/1} - Group 2 Type O : 18s5p2d1f contracted to 4s3p2d1f pattern {8811/311/11/1} - Group 3 Type H : 5s2p1d contracted to 3s2p1d pattern {311/11/1} - -Atom 0C basis set group => 1 -Atom 1C basis set group => 1 -Atom 2O basis set group => 2 -Atom 3H basis set group => 3 -Atom 4H basis set group => 3 -Atom 5H basis set group => 3 -Atom 6H basis set group => 3 ---------------------------------- -AUXILIARY/C BASIS SET INFORMATION ---------------------------------- -There are 3 groups of distinct atoms - - Group 1 Type C : 8s6p5d3f1g contracted to 8s6p5d3f1g pattern {11111111/111111/11111/111/1} - Group 2 Type O : 8s6p5d3f1g contracted to 8s6p5d3f1g pattern {11111111/111111/11111/111/1} - Group 3 Type H : 4s3p2d1f contracted to 4s3p2d1f pattern {1111/111/11/1} - -Atom 0C basis set group => 1 -Atom 1C basis set group => 1 -Atom 2O basis set group => 2 -Atom 3H basis set group => 3 -Atom 4H basis set group => 3 -Atom 5H basis set group => 3 -Atom 6H basis set group => 3 - - - ************************************************************ - * Program running with 4 parallel MPI-processes * - * working on a common directory * - ************************************************************ ------------------------------------------------------------------------------- - ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - ___ - / \ - P O W E R E D B Y - - / \ - | | | _ _ __ _____ __ __ - | | | | | | | / \ | _ \ | | / | - \ \/ | | | | / \ | | | | | | / / - / \ \ | |__| | / /\ \ | |_| | | |/ / - | | | | __ | / /__\ \ | / | \ - | | | | | | | | __ | | \ | |\ \ - \ / | | | | | | | | | |\ \ | | \ \ - \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - - - O R C A' S B I G F R I E N D - - & - - I N T E G R A L F E E D E R - - - v1 FN, 2020, v2 2021 ------------------------------------------------------------------------------- - - -Reading SHARK input file aiida.SHARKINP.tmp ... ok ----------------------- -SHARK INTEGRAL PACKAGE ----------------------- - -Number of atoms ... 7 -Number of basis functions ... 164 -Number of shells ... 72 -Maximum angular momentum ... 3 -Integral batch strategy ... SHARK/LIBINT Hybrid -RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) -Printlevel ... 1 -Contraction scheme used ... PARTIAL GENERAL contraction -Coulomb Range Separation ... NOT USED -Exchange Range Separation ... NOT USED -Finite Nucleus Model ... NOT USED -Auxiliary Coulomb fitting basis ... NOT available -Auxiliary J/K fitting basis ... NOT available -Auxiliary Correlation fitting basis ... AVAILABLE - # of basis functions in Aux-C ... 363 - # of shells in Aux-C ... 109 - Maximum angular momentum in Aux-C ... 4 -Auxiliary 'external' fitting basis ... NOT available -Integral threshold ... 2.500000e-11 -Primitive cut-off ... 2.500000e-12 -Primitive pair pre-selection threshold ... 2.500000e-12 - -Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 72 -Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 54 -Organizing shell pair data ... done ( 0.0 sec) -Shell pair information -Total number of shell pairs ... 2628 -Shell pairs after pre-screening ... 2425 -Total number of primitive shell pairs ... 3762 -Primitive shell pairs kept ... 3247 - la=0 lb=0: 747 shell pairs - la=1 lb=0: 688 shell pairs - la=1 lb=1: 153 shell pairs - la=2 lb=0: 400 shell pairs - la=2 lb=1: 170 shell pairs - la=2 lb=2: 55 shell pairs - la=3 lb=0: 125 shell pairs - la=3 lb=1: 51 shell pairs - la=3 lb=2: 30 shell pairs - la=3 lb=3: 6 shell pairs - -Calculating one electron integrals ... done ( 0.0 sec) -Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.0 sec) -Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 69.966296592821 Eh - -SHARK setup successfully completed in 0.2 seconds - -Maximum memory used throughout the entire GTOINT-calculation: 19.1 MB - - - ************************************************************ - * Program running with 4 parallel MPI-processes * - * working on a common directory * - ************************************************************ -------------------------------------------------------------------------------- - ORCA SCF -------------------------------------------------------------------------------- - ------------- -SCF SETTINGS ------------- -Hamiltonian: - Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) - - -General Settings: - Integral files IntName .... aiida - Hartree-Fock type HFTyp .... RHF - Total Charge Charge .... 0 - Multiplicity Mult .... 1 - Number of Electrons NEL .... 24 - Basis Dimension Dim .... 146 - Nuclear Repulsion ENuc .... 69.9662965928 Eh - -Convergence Acceleration: - DIIS CNVDIIS .... on - Start iteration DIISMaxIt .... 12 - Startup error DIISStart .... 0.200000 - # of expansion vecs DIISMaxEq .... 5 - Bias factor DIISBfac .... 1.050 - Max. coefficient DIISMaxC .... 10.000 - Trust-Rad. Augm. Hess. CNVTRAH .... auto - Auto Start mean grad. ratio tolernc. .... 1.125000 - Auto Start start iteration .... 1 - Auto Start num. interpolation iter. .... 10 - Max. Number of Micro iterations .... 16 - Max. Number of Macro iterations .... Maxiter - #DIIS iter - Number of Davidson start vectors .... 2 - Converg. threshold I (grad. norm) .... 1.000e-05 - Converg. threshold II (energy diff.) .... 1.000e-08 - Grad. Scal. Fac. for Micro threshold .... 0.100 - Minimum threshold for Micro iter. .... 0.010 - NR start threshold (gradient norm) .... 0.001 - Initial trust radius .... 0.400 - Minimum AH scaling param. (alpha) .... 1.000 - Maximum AH scaling param. (alpha) .... 1000.000 - Orbital update algorithm .... Taylor - White noise on init. David. guess .... on - Maximum white noise .... 0.010 - Quad. conv. algorithm .... NR - SOSCF CNVSOSCF .... on - Start iteration SOSCFMaxIt .... 150 - Startup grad/error SOSCFStart .... 0.003300 - Level Shifting CNVShift .... on - Level shift para. LevelShift .... 0.2500 - Turn off err/grad. ShiftErr .... 0.0010 - Zerner damping CNVZerner .... off - Static damping CNVDamp .... on - Fraction old density DampFac .... 0.7000 - Max. Damping (<1) DampMax .... 0.9800 - Min. Damping (>=0) DampMin .... 0.0000 - Turn off err/grad. DampErr .... 0.1000 - Fernandez-Rico CNVRico .... off - -SCF Procedure: - Maximum # iterations MaxIter .... 125 - SCF integral mode SCFMode .... Direct - Integral package .... SHARK and LIBINT hybrid scheme - Reset frequency DirectResetFreq .... 20 - Integral Threshold Thresh .... 2.500e-11 Eh - Primitive CutOff TCut .... 2.500e-12 Eh - -Convergence Tolerance: - Convergence Check Mode ConvCheckMode .... Total+1el-Energy - Convergence forced ConvForced .... 1 - Energy Change TolE .... 1.000e-08 Eh - 1-El. energy change .... 1.000e-05 Eh - Orbital Gradient TolG .... 1.000e-05 - Orbital Rotation angle TolX .... 1.000e-05 - DIIS Error TolErr .... 5.000e-07 - - -Diagonalization of the overlap matrix: -Smallest eigenvalue ... 9.944e-04 -Time for diagonalization ... 0.004 sec -Threshold for overlap eigenvalues ... 1.000e-08 -Number of eigenvalues below threshold ... 0 -Time for construction of square roots ... 0.003 sec -Total time needed ... 0.008 sec - ---------------------- -INITIAL GUESS: MOREAD ---------------------- -Guess MOs are being read from file: aiida.gbw -Input Geometry matches current geometry (good) -Input basis set matches current basis set (good) -MOs were renormalized -MOs were reorthogonalized (Cholesky) - ------------------ - INITIAL GUESS DONE ( 0.0 sec) - ------------------ --------------- -SCF ITERATIONS --------------- -ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp - *** Starting incremental Fock matrix formation *** - *** Initiating the SOSCF procedure *** - *** Re-Reading the Fockian *** - *** Removing any level shift *** -ITER Energy Delta-E Grad Rot Max-DP RMS-DP - 0 -152.97459107 -152.9745910723 0.000050 0.000050 0.000055 0.000002 - *** Restarting incremental Fock matrix formation *** - 1 -152.97459118 -0.0000001093 0.000020 0.000024 0.000035 0.000001 - 2 -152.97459120 -0.0000000176 0.000008 0.000014 0.000014 0.000001 - 3 -152.97459120 -0.0000000025 0.000008 0.000007 0.000005 0.000000 - **** Energy Check signals convergence **** - ***Rediagonalizing the Fockian in SOSCF/NRSCF*** - - ***************************************************** - * SUCCESS * - * SCF CONVERGED AFTER 4 CYCLES * - ***************************************************** - - ----------------- -TOTAL SCF ENERGY ----------------- - -Total Energy : -152.97459120 Eh -4162.65025 eV - -Components: -Nuclear Repulsion : 69.96629659 Eh 1903.87972 eV -Electronic Energy : -222.94088780 Eh -6066.52997 eV -One Electron Energy: -346.39101223 Eh -9425.77864 eV -Two Electron Energy: 123.45012444 Eh 3359.24867 eV - -Virial components: -Potential Energy : -305.77533685 Eh -8320.56993 eV -Kinetic Energy : 152.80074565 Eh 4157.91967 eV -Virial Ratio : 2.00113773 - - ---------------- -SCF CONVERGENCE ---------------- - - Last Energy change ... -5.6718e-10 Tolerance : 1.0000e-08 - Last MAX-Density change ... 1.6770e-06 Tolerance : 1.0000e-07 - Last RMS-Density change ... 4.9860e-08 Tolerance : 5.0000e-09 - Last Orbital Gradient ... 8.6220e-07 Tolerance : 1.0000e-05 - Last Orbital Rotation ... 5.6775e-07 Tolerance : 1.0000e-05 - - **** THE GBW FILE WAS UPDATED (aiida.gbw) **** - **** DENSITY aiida.scfp WAS UPDATED **** - **** ENERGY FILE WAS UPDATED (aiida.en.tmp) **** - **** THE GBW FILE WAS UPDATED (aiida.gbw) **** - **** DENSITY aiida.scfp WAS UPDATED **** ----------------- -ORBITAL ENERGIES ----------------- - - NO OCC E(Eh) E(eV) - 0 2.0000 -20.555843 -559.3529 - 1 2.0000 -11.332634 -308.3766 - 2 2.0000 -11.238728 -305.8213 - 3 2.0000 -1.391413 -37.8623 - 4 2.0000 -1.025585 -27.9076 - 5 2.0000 -0.803094 -21.8533 - 6 2.0000 -0.675507 -18.3815 - 7 2.0000 -0.624235 -16.9863 - 8 2.0000 -0.607081 -16.5195 - 9 2.0000 -0.562686 -15.3115 - 10 2.0000 -0.502507 -13.6739 - 11 2.0000 -0.426070 -11.5939 - 12 0.0000 0.138925 3.7803 - 13 0.0000 0.142901 3.8885 - 14 0.0000 0.174936 4.7603 - 15 0.0000 0.200429 5.4539 - 16 0.0000 0.217782 5.9261 - 17 0.0000 0.291838 7.9413 - 18 0.0000 0.321133 8.7385 - 19 0.0000 0.380230 10.3466 - 20 0.0000 0.407195 11.0803 - 21 0.0000 0.468692 12.7538 - 22 0.0000 0.482048 13.1172 - 23 0.0000 0.509172 13.8553 - 24 0.0000 0.578218 15.7341 - 25 0.0000 0.615921 16.7601 - 26 0.0000 0.621545 16.9131 - 27 0.0000 0.628493 17.1022 - 28 0.0000 0.652961 17.7680 - 29 0.0000 0.708417 19.2770 - 30 0.0000 0.735168 20.0049 - 31 0.0000 0.753474 20.5031 - 32 0.0000 0.829688 22.5770 - 33 0.0000 0.848925 23.1004 - 34 0.0000 0.906292 24.6614 - 35 0.0000 0.928212 25.2579 - 36 0.0000 0.948343 25.8057 - 37 0.0000 1.048501 28.5312 - 38 0.0000 1.137896 30.9637 - 39 0.0000 1.139109 30.9967 - 40 0.0000 1.163048 31.6481 - 41 0.0000 1.165853 31.7245 - 42 0.0000 1.191609 32.4253 - 43 0.0000 1.257683 34.2233 - 44 0.0000 1.268336 34.5132 - 45 0.0000 1.318077 35.8667 - 46 0.0000 1.366981 37.1975 - 47 0.0000 1.393433 37.9172 - 48 0.0000 1.414989 38.5038 - 49 0.0000 1.464847 39.8605 - 50 0.0000 1.512916 41.1685 - 51 0.0000 1.514461 41.2106 - 52 0.0000 1.587944 43.2102 - 53 0.0000 1.648958 44.8704 - 54 0.0000 1.675689 45.5978 - 55 0.0000 1.786343 48.6089 - 56 0.0000 1.909191 51.9517 - 57 0.0000 1.997819 54.3634 - 58 0.0000 2.083392 56.6920 - 59 0.0000 2.177332 59.2482 - 60 0.0000 2.347402 63.8761 - 61 0.0000 2.424389 65.9710 - 62 0.0000 2.436963 66.3131 - 63 0.0000 2.451446 66.7072 - 64 0.0000 2.536595 69.0243 - 65 0.0000 2.542611 69.1880 - 66 0.0000 2.633595 71.6638 - 67 0.0000 2.800138 76.1956 - 68 0.0000 2.833396 77.1006 - 69 0.0000 2.855564 77.7039 - 70 0.0000 2.949349 80.2559 - 71 0.0000 2.979673 81.0810 - 72 0.0000 3.039701 82.7145 - 73 0.0000 3.076715 83.7217 - 74 0.0000 3.100532 84.3698 - 75 0.0000 3.124360 85.0182 - 76 0.0000 3.173437 86.3536 - 77 0.0000 3.216831 87.5344 - 78 0.0000 3.249879 88.4337 - 79 0.0000 3.282733 89.3277 - 80 0.0000 3.293163 89.6115 - 81 0.0000 3.378652 91.9378 - 82 0.0000 3.405350 92.6643 - 83 0.0000 3.423869 93.1682 - 84 0.0000 3.460620 94.1682 - 85 0.0000 3.552455 96.6672 - 86 0.0000 3.571182 97.1768 - 87 0.0000 3.594956 97.8237 - 88 0.0000 3.634414 98.8974 - 89 0.0000 3.707878 100.8965 - 90 0.0000 3.742318 101.8336 - 91 0.0000 3.752815 102.1193 - 92 0.0000 3.784715 102.9873 - 93 0.0000 3.804520 103.5262 - 94 0.0000 3.833458 104.3137 - 95 0.0000 3.986911 108.4894 - 96 0.0000 4.040889 109.9582 - 97 0.0000 4.085735 111.1785 - 98 0.0000 4.093256 111.3832 - 99 0.0000 4.116280 112.0097 - 100 0.0000 4.146772 112.8394 - 101 0.0000 4.211047 114.5884 - 102 0.0000 4.220654 114.8498 - 103 0.0000 4.306280 117.1798 - 104 0.0000 4.324647 117.6796 - 105 0.0000 4.372004 118.9683 - 106 0.0000 4.455717 121.2462 - 107 0.0000 4.491262 122.2134 - 108 0.0000 4.517618 122.9306 - 109 0.0000 4.540164 123.5441 - 110 0.0000 4.606568 125.3511 - 111 0.0000 4.679302 127.3303 - 112 0.0000 4.703209 127.9808 - 113 0.0000 4.794860 130.4748 - 114 0.0000 4.917335 133.8075 - 115 0.0000 4.999403 136.0407 - 116 0.0000 5.132533 139.6633 - 117 0.0000 5.132917 139.6738 - 118 0.0000 5.173483 140.7776 - 119 0.0000 5.270514 143.4180 - 120 0.0000 5.377239 146.3221 - 121 0.0000 5.422680 147.5586 - 122 0.0000 5.501214 149.6956 - 123 0.0000 5.528562 150.4398 - 124 0.0000 5.595880 152.2716 - 125 0.0000 5.605554 152.5349 - 126 0.0000 5.643012 153.5542 - 127 0.0000 5.676766 154.4727 - 128 0.0000 5.692084 154.8895 - 129 0.0000 5.769434 156.9943 - 130 0.0000 5.922394 161.1565 - 131 0.0000 6.077834 165.3863 - 132 0.0000 6.211198 169.0153 - 133 0.0000 6.238781 169.7659 - 134 0.0000 6.258175 170.2936 - 135 0.0000 6.685201 181.9136 - 136 0.0000 6.710299 182.5965 - 137 0.0000 6.888827 187.4545 - 138 0.0000 6.926696 188.4850 - 139 0.0000 7.290268 198.3783 - 140 0.0000 7.340114 199.7346 - 141 0.0000 7.506804 204.2705 - 142 0.0000 7.546861 205.3605 - 143 0.0000 10.592702 288.2421 - 144 0.0000 13.557054 368.9062 - 145 0.0000 14.120029 384.2255 - - ******************************** - * MULLIKEN POPULATION ANALYSIS * - ******************************** - ------------------------ -MULLIKEN ATOMIC CHARGES ------------------------ - 0 C : -0.254625 - 1 C : 0.209940 - 2 O : -0.346656 - 3 H : 0.119932 - 4 H : 0.097108 - 5 H : 0.097109 - 6 H : 0.077193 -Sum of atomic charges: -0.0000000 - --------------------------------- -MULLIKEN REDUCED ORBITAL CHARGES --------------------------------- - 0 C s : 3.238276 s : 3.238276 - pz : 0.990773 p : 2.952228 - px : 0.911833 - py : 1.049622 - dz2 : 0.011853 d : 0.059802 - dxz : 0.006953 - dyz : 0.011322 - dx2y2 : 0.019229 - dxy : 0.010445 - f0 : 0.000112 f : 0.004320 - f+1 : 0.000788 - f-1 : 0.001174 - f+2 : 0.000188 - f-2 : -0.000026 - f+3 : 0.001464 - f-3 : 0.000622 - 1 C s : 3.231278 s : 3.231278 - pz : 0.634990 p : 2.356049 - px : 0.871198 - py : 0.849861 - dz2 : 0.010564 d : 0.186162 - dxz : 0.030221 - dyz : 0.027789 - dx2y2 : 0.075647 - dxy : 0.041941 - f0 : 0.001924 f : 0.016571 - f+1 : 0.000835 - f-1 : 0.000584 - f+2 : 0.000712 - f-2 : 0.002472 - f+3 : 0.004323 - f-3 : 0.005723 - 2 O s : 3.758444 s : 3.758444 - pz : 1.319698 p : 4.549912 - px : 1.680505 - py : 1.549710 - dz2 : 0.003230 d : 0.035918 - dxz : 0.005116 - dyz : 0.008730 - dx2y2 : 0.007006 - dxy : 0.011836 - f0 : 0.000180 f : 0.002382 - f+1 : 0.000127 - f-1 : 0.000192 - f+2 : 0.000040 - f-2 : 0.000521 - f+3 : 0.000746 - f-3 : 0.000575 - 3 H s : 0.851332 s : 0.851332 - pz : 0.008273 p : 0.026429 - px : 0.007046 - py : 0.011110 - dz2 : 0.000196 d : 0.002308 - dxz : 0.000043 - dyz : 0.000638 - dx2y2 : 0.000652 - dxy : 0.000779 - 4 H s : 0.870363 s : 0.870363 - pz : 0.008989 p : 0.030170 - px : 0.011903 - py : 0.009278 - dz2 : 0.000618 d : 0.002360 - dxz : 0.000627 - dyz : 0.000527 - dx2y2 : 0.000346 - dxy : 0.000242 - 5 H s : 0.870362 s : 0.870362 - pz : 0.008989 p : 0.030170 - px : 0.011903 - py : 0.009278 - dz2 : 0.000618 d : 0.002360 - dxz : 0.000627 - dyz : 0.000527 - dx2y2 : 0.000346 - dxy : 0.000242 - 6 H s : 0.901813 s : 0.901813 - pz : 0.003992 p : 0.018692 - px : 0.009128 - py : 0.005573 - dz2 : 0.000182 d : 0.002302 - dxz : 0.000041 - dyz : 0.000313 - dx2y2 : 0.000713 - dxy : 0.001053 - - - ******************************* - * LOEWDIN POPULATION ANALYSIS * - ******************************* - ----------------------- -LOEWDIN ATOMIC CHARGES ----------------------- - 0 C : 0.108628 - 1 C : -0.149363 - 2 O : 0.146365 - 3 H : -0.019254 - 4 H : -0.018627 - 5 H : -0.018626 - 6 H : -0.049125 - -------------------------------- -LOEWDIN REDUCED ORBITAL CHARGES -------------------------------- - 0 C s : 2.663702 s : 2.663702 - pz : 0.978863 p : 2.916062 - px : 0.948957 - py : 0.988242 - dz2 : 0.051884 d : 0.282642 - dxz : 0.045258 - dyz : 0.045262 - dx2y2 : 0.080820 - dxy : 0.059419 - f0 : 0.001203 f : 0.028966 - f+1 : 0.005052 - f-1 : 0.005134 - f+2 : 0.002053 - f-2 : 0.003603 - f+3 : 0.006451 - f-3 : 0.005471 - 1 C s : 2.765979 s : 2.765979 - pz : 0.614918 p : 2.583811 - px : 0.986215 - py : 0.982679 - dz2 : 0.042182 d : 0.696750 - dxz : 0.093646 - dyz : 0.062004 - dx2y2 : 0.294867 - dxy : 0.204050 - f0 : 0.006395 f : 0.102823 - f+1 : 0.005572 - f-1 : 0.007030 - f+2 : 0.005175 - f-2 : 0.013932 - f+3 : 0.021238 - f-3 : 0.043480 - 2 O s : 3.380766 s : 3.380766 - pz : 1.233099 p : 4.398978 - px : 1.607096 - py : 1.558783 - dz2 : 0.007411 d : 0.068669 - dxz : 0.004614 - dyz : 0.007839 - dx2y2 : 0.023406 - dxy : 0.025400 - f0 : 0.000269 f : 0.005222 - f+1 : 0.000352 - f-1 : 0.000473 - f+2 : 0.000040 - f-2 : 0.000550 - f+3 : 0.001534 - f-3 : 0.002003 - 3 H s : 0.838151 s : 0.838151 - pz : 0.039246 p : 0.152078 - px : 0.040240 - py : 0.072591 - dz2 : 0.002390 d : 0.029024 - dxz : 0.000563 - dyz : 0.009004 - dx2y2 : 0.007965 - dxy : 0.009104 - 4 H s : 0.833548 s : 0.833548 - pz : 0.062072 p : 0.156280 - px : 0.045885 - py : 0.048324 - dz2 : 0.009087 d : 0.028799 - dxz : 0.006358 - dyz : 0.006578 - dx2y2 : 0.003947 - dxy : 0.002828 - 5 H s : 0.833547 s : 0.833547 - pz : 0.062072 p : 0.156280 - px : 0.045884 - py : 0.048324 - dz2 : 0.009087 d : 0.028799 - dxz : 0.006358 - dyz : 0.006578 - dx2y2 : 0.003947 - dxy : 0.002828 - 6 H s : 0.887312 s : 0.887312 - pz : 0.021194 p : 0.137477 - px : 0.038757 - py : 0.077526 - dz2 : 0.002561 d : 0.024336 - dxz : 0.000437 - dyz : 0.004512 - dx2y2 : 0.008328 - dxy : 0.008498 - - - ***************************** - * MAYER POPULATION ANALYSIS * - ***************************** - - NA - Mulliken gross atomic population - ZA - Total nuclear charge - QA - Mulliken gross atomic charge - VA - Mayer's total valence - BVA - Mayer's bonded valence - FA - Mayer's free valence - - ATOM NA ZA QA VA BVA FA - 0 C 6.2546 6.0000 -0.2546 3.7716 3.7716 -0.0000 - 1 C 5.7901 6.0000 0.2099 3.9898 3.9898 -0.0000 - 2 O 8.3467 8.0000 -0.3467 2.1126 2.1126 0.0000 - 3 H 0.8801 1.0000 0.1199 0.9936 0.9936 -0.0000 - 4 H 0.9029 1.0000 0.0971 0.9851 0.9851 -0.0000 - 5 H 0.9029 1.0000 0.0971 0.9851 0.9851 -0.0000 - 6 H 0.9228 1.0000 0.0772 0.9621 0.9621 -0.0000 - - Mayer bond orders larger than 0.100000 -B( 0-C , 1-C ) : 0.9299 B( 0-C , 3-H ) : 0.9688 B( 0-C , 4-H ) : 0.9636 -B( 0-C , 5-H ) : 0.9636 B( 1-C , 2-O ) : 2.0872 B( 1-C , 6-H ) : 0.9580 - - -------- -TIMINGS -------- - -Total SCF time: 0 days 0 hours 0 min 4 sec - -Total time .... 4.209 sec -Sum of individual times .... 3.997 sec ( 95.0%) - -Fock matrix formation .... 3.947 sec ( 93.8%) -Diagonalization .... 0.007 sec ( 0.2%) -Density matrix formation .... 0.002 sec ( 0.0%) -Population analysis .... 0.008 sec ( 0.2%) -Initial guess .... 0.006 sec ( 0.1%) -Orbital Transformation .... 0.000 sec ( 0.0%) -Orbital Orthonormalization .... 0.004 sec ( 0.1%) -DIIS solution .... 0.003 sec ( 0.1%) -SOSCF solution .... 0.025 sec ( 0.6%) - -Maximum memory used throughout the entire SCF-calculation: 229.3 MB - - - ************************************************************ - * Program running with 4 parallel MPI-processes * - * working on a common directory * - ************************************************************ - ------------------------------------------------------------------------------- - ORCA MP2 ------------------------------------------------------------------------------- - -MP2 will be done in the AO integral direct mode -The Q1-step will be done using symmetric double matrices -Dimension of the basis ... 146 -Memory devoted for MP2 ... 3000 MB -Memory needed for all in one shot ... 37 MB -Number of MOs that can be treated together... 249 -MP2 density construction ... relaxed -The MP2 gradient is requested => amplitudes will be stored on disk -Total number of MOs ... 12 -Number of MOs treated per batch ... 3 -Number of batches necessary ... 1 -OPERATORS 0/ 0 PASS 0 ------------------------------------------------ - MP2 CORRELATION ENERGY : -0.611701808 Eh ------------------------------------------------ - - ---------------------- -MP2 DENSITY FORMATION ---------------------- - -Completing the external part of the density ... done -Storing the unrelaxed density ... done - -Calculating G(D) ... done -Completing the Lagrangian ... done -Solving the Z-vector equations ... - ------------------------------------------------------------------------------- - ORCA CP-SCF CALCULATION ------------------------------------------------------------------------------- - -Input orbitals are from ... aiida.gbw -Input Perturbation ... aiida.pin.tmp -Wavefunction output ... aiida.pout.tmp -Perturbation mode ... Real perturbation (singlet) -Solver ... POPLE -Max. number of iterations ... 128 -Convergence tolerance ... 1.000e-04 -Integral handling ... Direct -Number of perturbations ... 1 -Number of operators ... 1 -Orbital ranges used for CP-SCF: - Operator 0: Orbitals 0... 11 to 12...145 -Variables per perturbation ... 1608 -Memory available ... 1015.4 MB -Memory needed per perturbation ... 1.3 MB -Perturbations treated per batch... 1 -Number of batches ... 1 - CP-SCF ITERATION 0: 6.1624e-02 ( 1.3 sec) - CP-SCF ITERATION 1: 1.7499e-02 ( 1.3 sec) - CP-SCF ITERATION 2: 7.0464e-03 ( 1.4 sec) - CP-SCF ITERATION 3: 1.8396e-03 ( 1.4 sec) - CP-SCF ITERATION 4: 6.2101e-04 ( 1.4 sec) - CP-SCF ITERATION 5: 2.0059e-04 ( 1.4 sec) - CP-SCF ITERATION 6: 4.8193e-05 ( 1.4 sec) - *** THE CP-SCF HAS CONVERGED *** - ... done -Finalizing the relaxed density ... done -Transforming P to the AO basis ... done -Storing the relaxed density ... done - ------------------------------------- -ENERGY WEIGHTED DENSITY FINALIZATION ------------------------------------- - -Gathering the parts of the W-matrix ... done -Forming the Z-density ... done -Transforming Z to the AO basis ... done -Calculating G(Z) ... done -Finalizing the W-matrix ... done -Transforming W to the AO basis and storing ... done - - ********************************************* - * UNRELAXED MP2 DENSITY POPULATION ANALYSIS * - ********************************************* - ------------------------------------------------------------------------------- - ORCA POPULATION ANALYSIS ------------------------------------------------------------------------------- -Input electron density ... aiida.pmp2ur -BaseName (.gbw .S,...) ... aiida - - ******************************** - * MULLIKEN POPULATION ANALYSIS * - ******************************** - ------------------------ -MULLIKEN ATOMIC CHARGES ------------------------ - 0 C : -0.257568 - 1 C : 0.187010 - 2 O : -0.323506 - 3 H : 0.120532 - 4 H : 0.098362 - 5 H : 0.098363 - 6 H : 0.076807 -Sum of atomic charges: -0.0000000 - --------------------------------- -MULLIKEN REDUCED ORBITAL CHARGES --------------------------------- - 0 C s : 3.232712 s : 3.232712 - pz : 0.984780 p : 2.933646 - px : 0.905904 - py : 1.042962 - dz2 : 0.016311 d : 0.083183 - dxz : 0.012515 - dyz : 0.015903 - dx2y2 : 0.022803 - dxy : 0.015651 - f0 : 0.000665 f : 0.008027 - f+1 : 0.001291 - f-1 : 0.001622 - f+2 : 0.000791 - f-2 : 0.000489 - f+3 : 0.001956 - f-3 : 0.001213 - 1 C s : 3.227388 s : 3.227388 - pz : 0.647104 p : 2.364725 - px : 0.868842 - py : 0.848779 - dz2 : 0.013821 d : 0.201064 - dxz : 0.033340 - dyz : 0.030272 - dx2y2 : 0.078972 - dxy : 0.044659 - f0 : 0.002140 f : 0.019813 - f+1 : 0.001184 - f-1 : 0.000901 - f+2 : 0.001313 - f-2 : 0.002778 - f+3 : 0.005040 - f-3 : 0.006457 - 2 O s : 3.751938 s : 3.751938 - pz : 1.303699 p : 4.504967 - px : 1.665235 - py : 1.536034 - dz2 : 0.008186 d : 0.061573 - dxz : 0.010259 - dyz : 0.013607 - dx2y2 : 0.012540 - dxy : 0.016981 - f0 : 0.000528 f : 0.005028 - f+1 : 0.000477 - f-1 : 0.000552 - f+2 : 0.000421 - f-2 : 0.000887 - f+3 : 0.001163 - f-3 : 0.001000 - 3 H s : 0.847189 s : 0.847189 - pz : 0.009722 p : 0.029409 - px : 0.008544 - py : 0.011143 - dz2 : 0.000291 d : 0.002869 - dxz : 0.000134 - dyz : 0.000764 - dx2y2 : 0.000775 - dxy : 0.000904 - 4 H s : 0.865547 s : 0.865547 - pz : 0.009432 p : 0.033163 - px : 0.013308 - py : 0.010423 - dz2 : 0.000741 d : 0.002928 - dxz : 0.000749 - dyz : 0.000648 - dx2y2 : 0.000442 - dxy : 0.000348 - 5 H s : 0.865546 s : 0.865546 - pz : 0.009432 p : 0.033163 - px : 0.013308 - py : 0.010423 - dz2 : 0.000741 d : 0.002928 - dxz : 0.000749 - dyz : 0.000648 - dx2y2 : 0.000442 - dxy : 0.000348 - 6 H s : 0.897772 s : 0.897772 - pz : 0.005890 p : 0.022497 - px : 0.010395 - py : 0.006212 - dz2 : 0.000275 d : 0.002924 - dxz : 0.000138 - dyz : 0.000484 - dx2y2 : 0.000852 - dxy : 0.001175 - - - ******************************* - * LOEWDIN POPULATION ANALYSIS * - ******************************* - ----------------------- -LOEWDIN ATOMIC CHARGES ----------------------- - 0 C : 0.107404 - 1 C : -0.159726 - 2 O : 0.162049 - 3 H : -0.019771 - 4 H : -0.019124 - 5 H : -0.019123 - 6 H : -0.051708 - -------------------------------- -LOEWDIN REDUCED ORBITAL CHARGES -------------------------------- - 0 C s : 2.660835 s : 2.660835 - pz : 0.970488 p : 2.891501 - px : 0.940844 - py : 0.980170 - dz2 : 0.056421 d : 0.306215 - dxz : 0.051088 - dyz : 0.049717 - dx2y2 : 0.085176 - dxy : 0.063813 - f0 : 0.001877 f : 0.034044 - f+1 : 0.005798 - f-1 : 0.005839 - f+2 : 0.002817 - f-2 : 0.004213 - f+3 : 0.007274 - f-3 : 0.006227 - 1 C s : 2.763049 s : 2.763049 - pz : 0.623289 p : 2.580769 - px : 0.979977 - py : 0.977503 - dz2 : 0.046698 d : 0.707716 - dxz : 0.095355 - dyz : 0.063603 - dx2y2 : 0.295524 - dxy : 0.206535 - f0 : 0.007024 f : 0.108193 - f+1 : 0.006309 - f-1 : 0.007728 - f+2 : 0.005910 - f-2 : 0.014334 - f+3 : 0.022979 - f-3 : 0.043909 - 2 O s : 3.375483 s : 3.375483 - pz : 1.218615 p : 4.356521 - px : 1.592890 - py : 1.545016 - dz2 : 0.012765 d : 0.097519 - dxz : 0.010247 - dyz : 0.013591 - dx2y2 : 0.029078 - dxy : 0.031838 - f0 : 0.000695 f : 0.008428 - f+1 : 0.000742 - f-1 : 0.000900 - f+2 : 0.000434 - f-2 : 0.001031 - f+3 : 0.002102 - f-3 : 0.002523 - 3 H s : 0.830971 s : 0.830971 - pz : 0.040694 p : 0.158278 - px : 0.041998 - py : 0.075586 - dz2 : 0.002682 d : 0.030523 - dxz : 0.000711 - dyz : 0.009204 - dx2y2 : 0.008437 - dxy : 0.009489 - 4 H s : 0.826238 s : 0.826238 - pz : 0.064646 p : 0.162614 - px : 0.047742 - py : 0.050226 - dz2 : 0.009393 d : 0.030272 - dxz : 0.006714 - dyz : 0.007011 - dx2y2 : 0.004099 - dxy : 0.003055 - 5 H s : 0.826238 s : 0.826238 - pz : 0.064646 p : 0.162614 - px : 0.047742 - py : 0.050226 - dz2 : 0.009393 d : 0.030272 - dxz : 0.006714 - dyz : 0.007011 - dx2y2 : 0.004099 - dxy : 0.003055 - 6 H s : 0.880218 s : 0.880218 - pz : 0.023610 p : 0.145375 - px : 0.040626 - py : 0.081140 - dz2 : 0.002844 d : 0.026114 - dxz : 0.000613 - dyz : 0.004938 - dx2y2 : 0.008789 - dxy : 0.008930 - - - ***************************** - * MAYER POPULATION ANALYSIS * - ***************************** - - NA - Mulliken gross atomic population - ZA - Total nuclear charge - QA - Mulliken gross atomic charge - VA - Mayer's total valence - BVA - Mayer's bonded valence - FA - Mayer's free valence - - ATOM NA ZA QA VA BVA FA - 0 C 6.2576 6.0000 -0.2576 3.8777 3.5942 0.2834 - 1 C 5.8130 6.0000 0.1870 4.0752 3.7430 0.3322 - 2 O 8.3235 8.0000 -0.3235 2.4020 1.9528 0.4492 - 3 H 0.8795 1.0000 0.1205 1.0046 0.9505 0.0541 - 4 H 0.9016 1.0000 0.0984 0.9961 0.9399 0.0562 - 5 H 0.9016 1.0000 0.0984 0.9961 0.9399 0.0562 - 6 H 0.9232 1.0000 0.0768 0.9756 0.9180 0.0576 - - Mayer bond orders larger than 0.100000 -B( 0-C , 1-C ) : 0.8780 B( 0-C , 3-H ) : 0.9284 B( 0-C , 4-H ) : 0.9224 -B( 0-C , 5-H ) : 0.9224 B( 1-C , 2-O ) : 1.9355 B( 1-C , 6-H ) : 0.9185 - - - - ******************************************* - * RELAXED MP2 DENSITY POPULATION ANALYSIS * - ******************************************* - ------------------------------------------------------------------------------- - ORCA POPULATION ANALYSIS ------------------------------------------------------------------------------- -Input electron density ... aiida.pmp2re -BaseName (.gbw .S,...) ... aiida - - ******************************** - * MULLIKEN POPULATION ANALYSIS * - ******************************** - ------------------------ -MULLIKEN ATOMIC CHARGES ------------------------ - 0 C : -0.339793 - 1 C : 0.106884 - 2 O : -0.229806 - 3 H : 0.136182 - 4 H : 0.125397 - 5 H : 0.125398 - 6 H : 0.075738 -Sum of atomic charges: -0.0000000 - --------------------------------- -MULLIKEN REDUCED ORBITAL CHARGES --------------------------------- - 0 C s : 3.250192 s : 3.250192 - pz : 1.011595 p : 3.007026 - px : 0.930236 - py : 1.065195 - dz2 : 0.014403 d : 0.074745 - dxz : 0.012833 - dyz : 0.014472 - dx2y2 : 0.017782 - dxy : 0.015256 - f0 : 0.000693 f : 0.007830 - f+1 : 0.001220 - f-1 : 0.001524 - f+2 : 0.000842 - f-2 : 0.000515 - f+3 : 0.001795 - f-3 : 0.001242 - 1 C s : 3.246228 s : 3.246228 - pz : 0.718642 p : 2.449876 - px : 0.876986 - py : 0.854248 - dz2 : 0.014200 d : 0.179101 - dxz : 0.029371 - dyz : 0.023167 - dx2y2 : 0.070056 - dxy : 0.042307 - f0 : 0.001820 f : 0.017912 - f+1 : 0.001113 - f-1 : 0.000868 - f+2 : 0.001249 - f-2 : 0.002325 - f+3 : 0.004594 - f-3 : 0.005943 - 2 O s : 3.738324 s : 3.738324 - pz : 1.251571 p : 4.426808 - px : 1.644167 - py : 1.531069 - dz2 : 0.008204 d : 0.059707 - dxz : 0.009630 - dyz : 0.012523 - dx2y2 : 0.013345 - dxy : 0.016005 - f0 : 0.000497 f : 0.004967 - f+1 : 0.000468 - f-1 : 0.000537 - f+2 : 0.000421 - f-2 : 0.000885 - f+3 : 0.001131 - f-3 : 0.001029 - 3 H s : 0.832678 s : 0.832678 - pz : 0.010466 p : 0.028310 - px : 0.008850 - py : 0.008994 - dz2 : 0.000268 d : 0.002830 - dxz : 0.000142 - dyz : 0.000775 - dx2y2 : 0.000760 - dxy : 0.000886 - 4 H s : 0.839369 s : 0.839369 - pz : 0.008549 p : 0.032327 - px : 0.013257 - py : 0.010521 - dz2 : 0.000759 d : 0.002907 - dxz : 0.000726 - dyz : 0.000627 - dx2y2 : 0.000446 - dxy : 0.000349 - 5 H s : 0.839368 s : 0.839368 - pz : 0.008549 p : 0.032327 - px : 0.013257 - py : 0.010521 - dz2 : 0.000759 d : 0.002907 - dxz : 0.000726 - dyz : 0.000627 - dx2y2 : 0.000446 - dxy : 0.000349 - 6 H s : 0.900929 s : 0.900929 - pz : 0.006726 p : 0.020385 - px : 0.010361 - py : 0.003298 - dz2 : 0.000266 d : 0.002948 - dxz : 0.000147 - dyz : 0.000531 - dx2y2 : 0.000853 - dxy : 0.001151 - - - ******************************* - * LOEWDIN POPULATION ANALYSIS * - ******************************* - ----------------------- -LOEWDIN ATOMIC CHARGES ----------------------- - 0 C : 0.086676 - 1 C : -0.195364 - 2 O : 0.218111 - 3 H : -0.019433 - 4 H : -0.015097 - 5 H : -0.015096 - 6 H : -0.059798 - -------------------------------- -LOEWDIN REDUCED ORBITAL CHARGES -------------------------------- - 0 C s : 2.665541 s : 2.665541 - pz : 0.979039 p : 2.920452 - px : 0.952878 - py : 0.988535 - dz2 : 0.052643 d : 0.293288 - dxz : 0.052884 - dyz : 0.045647 - dx2y2 : 0.079065 - dxy : 0.063049 - f0 : 0.002063 f : 0.034043 - f+1 : 0.005703 - f-1 : 0.005724 - f+2 : 0.003138 - f-2 : 0.004166 - f+3 : 0.006976 - f-3 : 0.006273 - 1 C s : 2.767068 s : 2.767068 - pz : 0.675112 p : 2.628228 - px : 0.976662 - py : 0.976454 - dz2 : 0.046522 d : 0.696407 - dxz : 0.090718 - dyz : 0.053469 - dx2y2 : 0.298716 - dxy : 0.206981 - f0 : 0.006140 f : 0.103662 - f+1 : 0.006256 - f-1 : 0.007807 - f+2 : 0.005892 - f-2 : 0.013345 - f+3 : 0.022380 - f-3 : 0.041842 - 2 O s : 3.376755 s : 3.376755 - pz : 1.181369 p : 4.298944 - px : 1.578833 - py : 1.538742 - dz2 : 0.012819 d : 0.097635 - dxz : 0.010375 - dyz : 0.013777 - dx2y2 : 0.029697 - dxy : 0.030968 - f0 : 0.000735 f : 0.008555 - f+1 : 0.000742 - f-1 : 0.000895 - f+2 : 0.000441 - f-2 : 0.001125 - f+3 : 0.002087 - f-3 : 0.002531 - 3 H s : 0.826371 s : 0.826371 - pz : 0.042177 p : 0.161865 - px : 0.044237 - py : 0.075452 - dz2 : 0.002752 d : 0.031197 - dxz : 0.000756 - dyz : 0.009307 - dx2y2 : 0.008607 - dxy : 0.009775 - 4 H s : 0.817620 s : 0.817620 - pz : 0.065033 p : 0.166560 - px : 0.050134 - py : 0.051393 - dz2 : 0.009502 d : 0.030917 - dxz : 0.006954 - dyz : 0.007206 - dx2y2 : 0.004078 - dxy : 0.003176 - 5 H s : 0.817620 s : 0.817620 - pz : 0.065033 p : 0.166560 - px : 0.050134 - py : 0.051393 - dz2 : 0.009502 d : 0.030917 - dxz : 0.006954 - dyz : 0.007206 - dx2y2 : 0.004078 - dxy : 0.003176 - 6 H s : 0.880650 s : 0.880650 - pz : 0.026843 p : 0.151890 - px : 0.041313 - py : 0.083735 - dz2 : 0.002929 d : 0.027258 - dxz : 0.000748 - dyz : 0.005620 - dx2y2 : 0.009045 - dxy : 0.008917 - - - ***************************** - * MAYER POPULATION ANALYSIS * - ***************************** - - NA - Mulliken gross atomic population - ZA - Total nuclear charge - QA - Mulliken gross atomic charge - VA - Mayer's total valence - BVA - Mayer's bonded valence - FA - Mayer's free valence - - ATOM NA ZA QA VA BVA FA - 0 C 6.3398 6.0000 -0.3398 3.8354 3.5528 0.2826 - 1 C 5.8931 6.0000 0.1069 4.1509 3.8294 0.3215 - 2 O 8.2298 8.0000 -0.2298 2.5219 2.0869 0.4350 - 3 H 0.8638 1.0000 0.1362 1.0064 0.9537 0.0528 - 4 H 0.8746 1.0000 0.1254 0.9923 0.9374 0.0549 - 5 H 0.8746 1.0000 0.1254 0.9923 0.9374 0.0549 - 6 H 0.9243 1.0000 0.0757 0.9674 0.9119 0.0554 - - Mayer bond orders larger than 0.100000 -B( 0-C , 1-C ) : 0.8768 B( 0-C , 3-H ) : 0.9176 B( 0-C , 4-H ) : 0.9108 -B( 0-C , 5-H ) : 0.9108 B( 1-C , 2-O ) : 2.0434 B( 1-C , 6-H ) : 0.8915 - - - ----------------------------------- -MP2 DERIVATIVE INTEGRAL GENERATION ----------------------------------- - - -Input Wavefunction Amplitudes ... aiida.mp2tsaa.tmp -Input Correlated Electron Density ... aiida.pmp2re -Input Energy Weighted Density ... aiida.wmp2.tmp -Input SCF Electron Density ... aiida.scfp - -One-Electron Terms ... - ... One-Electron Terms done -Prescreening matrices ... done - -Batch handling in the gradient evaluation: -Memory available ... 3000.0 MB -Memory per occupied orbital in Q2 ... 2.0 MB -Memory per occupied orbital in Q3 ... 0.1 MB -Total memory requirement per |i> ... 2.0 MB -Max. Number of orbitals possible ... 1495 -Number of orbitals treated per batch ... 12 -Number of batches to be done ... 1 -Batch 0: i= 0 ... 11 - ---------------------------------------- -MP2 TOTAL ENERGY: -153.586293011 Eh ---------------------------------------- - -The final MP2 gradient - 0: 0.00000296 -0.00006036 -0.00000166 - 1: -0.00007732 0.00004676 0.00000531 - 2: 0.00005244 0.00002285 -0.00000176 - 3: 0.00004930 0.00004443 -0.00000005 - 4: -0.00003208 -0.00002013 -0.00001506 - 5: -0.00003276 -0.00002012 0.00001507 - 6: 0.00003747 -0.00001343 -0.00000185 - ------------------------------------ -NORM OF THE MP2 GRADIENT: 0.000156 ------------------------------------ - -Maximum memory used throughout the entire MP2-calculation: 141.3 MB - -------------------------- -------------------- -FINAL SINGLE POINT ENERGY -153.586293010707 -------------------------- -------------------- - - *** OPTIMIZATION RUN DONE *** - - *************************************** - * ORCA property calculations * - *************************************** - - --------------------- - Active property flags - --------------------- - (+) Dipole Moment - - ------------------------------------------------------------------------------- - ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------- - -Dipole Moment Calculation ... on -Quadrupole Moment Calculation ... off -Polarizability Calculation ... off -GBWName ... aiida.gbw -Electron density ... aiida.scfp -The origin for moment calculation is the CENTER OF MASS = (12.508752, 12.056086 11.136368) - -------------- -DIPOLE MOMENT -------------- - X Y Z -Electronic contribution: 2.95877 1.17996 0.00002 -Nuclear contribution : -3.85237 -2.06019 -0.00001 - ----------------------------------------- -Total Dipole Moment : -0.89360 -0.88023 0.00001 - ----------------------------------------- -Magnitude (a.u.) : 1.25432 -Magnitude (Debye) : 3.18824 - - - --------------------- -Rotational spectrum --------------------- - -Rotational constants in cm-1: 1.920611 0.341354 0.306034 -Rotational constants in MHz : 57578.467006 10233.547290 9174.674717 - - Dipole components along the rotational axes: -x,y,z [a.u.] : -1.143326 0.515881 -0.000001 -x,y,z [Debye]: -2.906104 1.311265 -0.000002 - - - - *** MP2 UNRELAXED DENSITY *** - ------------------------------------------------------------------------------- - ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------- - -Dipole Moment Calculation ... on -Quadrupole Moment Calculation ... off -Polarizability Calculation ... off -GBWName ... aiida.gbw -Electron density ... aiida.pmp2ur -The origin for moment calculation is the CENTER OF MASS = (12.508752, 12.056086 11.136368) - -------------- -DIPOLE MOMENT -------------- - X Y Z -Electronic contribution: 2.98942 1.22153 0.00002 -Nuclear contribution : -3.85237 -2.06019 -0.00001 - ----------------------------------------- -Total Dipole Moment : -0.86295 -0.83865 0.00001 - ----------------------------------------- -Magnitude (a.u.) : 1.20334 -Magnitude (Debye) : 3.05865 - - - --------------------- -Rotational spectrum --------------------- - -Rotational constants in cm-1: 1.920611 0.341354 0.306034 -Rotational constants in MHz : 57578.467006 10233.547290 9174.674717 - - Dipole components along the rotational axes: -x,y,z [a.u.] : -1.100165 0.487507 -0.000001 -x,y,z [Debye]: -2.796398 1.239145 -0.000004 - - - - *** MP2 RELAXED DENSITY *** - ------------------------------------------------------------------------------- - ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------- - -Dipole Moment Calculation ... on -Quadrupole Moment Calculation ... off -Polarizability Calculation ... off -GBWName ... aiida.gbw -Electron density ... aiida.pmp2re -The origin for moment calculation is the CENTER OF MASS = (12.508752, 12.056086 11.136368) - -------------- -DIPOLE MOMENT -------------- - X Y Z -Electronic contribution: 3.09938 1.35082 0.00002 -Nuclear contribution : -3.85237 -2.06019 -0.00001 - ----------------------------------------- -Total Dipole Moment : -0.75299 -0.70937 0.00000 - ----------------------------------------- -Magnitude (a.u.) : 1.03451 -Magnitude (Debye) : 2.62951 - - - --------------------- -Rotational spectrum --------------------- - -Rotational constants in cm-1: 1.920611 0.341354 0.306034 -Rotational constants in MHz : 57578.467006 10233.547290 9174.674717 - - Dipole components along the rotational axes: -x,y,z [a.u.] : -0.952208 0.404358 -0.000002 -x,y,z [Debye]: -2.420321 1.027795 -0.000005 - - ------------------------------------------------------------------------------- - ORCA MP2 H E S S I A N CALCULATION ------------------------------------------------------------------------------- - -Calculating analytic MP2 second derivatives ... (>aiida.last_mp2) done - ------------------------ -VIBRATIONAL FREQUENCIES ------------------------ - -Scaling factor for frequencies = 1.000000000 (already applied!) - - 0: 0.00 cm**-1 - 1: 0.00 cm**-1 - 2: 0.00 cm**-1 - 3: 0.00 cm**-1 - 4: 0.00 cm**-1 - 5: 0.00 cm**-1 - 6: 170.67 cm**-1 - 7: 510.72 cm**-1 - 8: 792.82 cm**-1 - 9: 912.59 cm**-1 - 10: 1149.76 cm**-1 - 11: 1151.25 cm**-1 - 12: 1394.77 cm**-1 - 13: 1452.57 cm**-1 - 14: 1486.77 cm**-1 - 15: 1500.51 cm**-1 - 16: 1794.14 cm**-1 - 17: 2970.31 cm**-1 - 18: 3093.04 cm**-1 - 19: 3159.96 cm**-1 - 20: 3207.61 cm**-1 - - ------------- -NORMAL MODES ------------- - -These modes are the Cartesian displacements weighted by the diagonal matrix -M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom -Thus, these vectors are normalized but *not* orthogonal - - 0 1 2 3 4 5 - 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 - 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6 7 8 9 10 11 - 0 0.000000 0.145123 -0.000001 0.218258 -0.091745 -0.000093 - 1 -0.000000 0.074582 0.000000 0.104264 0.171159 0.000171 - 2 0.003693 -0.000001 0.074335 0.000001 -0.000167 0.136874 - 3 0.000000 0.082527 0.000001 -0.130503 0.198650 0.000198 - 4 -0.000002 -0.189036 0.000000 0.030138 -0.146589 -0.000148 - 5 -0.109651 0.000004 0.059727 -0.000003 0.000263 -0.217089 - 6 -0.000000 -0.217433 0.000001 -0.095468 -0.047456 -0.000046 - 7 0.000001 0.036541 -0.000000 -0.063369 0.021190 0.000022 - 8 0.082790 -0.000002 -0.027266 0.000001 -0.000056 0.046305 - 9 0.000007 0.710047 -0.000004 -0.251773 -0.843832 -0.000841 - 10 0.000001 0.256006 -0.000002 -0.060352 -0.074530 -0.000074 - 11 -0.431793 -0.000002 -0.283558 -0.000004 0.000347 -0.291815 - 12 0.147804 -0.123532 -0.498220 0.544617 0.068363 -0.388329 - 13 0.456980 0.312955 0.043597 -0.227842 -0.196498 -0.077023 - 14 0.344752 0.017286 -0.135217 -0.048471 -0.128978 -0.101793 - 15 -0.147813 -0.123516 0.498227 0.544615 0.067417 0.388463 - 16 -0.456977 0.312954 -0.043602 -0.227843 -0.196686 0.076631 - 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14 -0.515471 -0.558100 -0.249934 - 15 0.218265 -0.258027 0.108642 - 16 0.295999 -0.342990 0.130085 - 17 0.515475 -0.558100 0.249934 - 18 -0.018544 0.000000 -0.016002 - 19 0.030786 -0.000000 0.031507 - 20 0.000000 -0.000705 0.000001 - - ------------ -IR SPECTRUM ------------ - - Mode freq eps Int T**2 TX TY TZ - cm**-1 L/(mol*cm) km/mol a.u. ----------------------------------------------------------------------------- - 6: 170.67 0.000166 0.84 0.000303 ( 0.000001 0.000002 -0.017401) - 7: 510.72 0.002580 13.04 0.001577 ( 0.036772 -0.014983 0.000000) - 8: 792.82 0.000207 1.04 0.000081 (-0.000000 0.000001 -0.009016) - 9: 912.59 0.001368 6.91 0.000468 (-0.021600 0.001115 0.000000) - 10: 1149.76 0.004276 21.61 0.001161 ( 0.032212 -0.011089 0.000002) - 11: 1151.25 0.000008 0.04 0.000002 ( 0.000035 -0.000013 -0.001495) - 12: 1394.77 0.004866 24.59 0.001089 ( 0.032906 0.002415 0.000000) - 13: 1452.57 0.001578 7.97 0.000339 ( 0.017057 -0.006933 0.000000) - 14: 1486.77 0.004104 20.74 0.000861 (-0.011334 -0.027072 0.000001) - 15: 1500.51 0.001941 9.81 0.000404 (-0.000000 0.000001 0.020092) - 16: 1794.14 0.023570 119.11 0.004100 ( 0.049433 0.040694 0.000000) - 17: 2970.31 0.022252 112.45 0.002338 ( 0.020524 -0.043779 0.000000) - 18: 3093.04 0.000345 1.74 0.000035 (-0.003488 -0.004758 0.000000) - 19: 3159.96 0.000820 4.15 0.000081 (-0.000000 -0.000000 0.009001) - 20: 3207.61 0.001015 5.13 0.000099 ( 0.004268 -0.008976 0.000000) - -* The epsilon (eps) is given for a Dirac delta lineshape. -** The dipole moment derivative (T) already includes vibrational overlap. - -The first frequency considered to be a vibration is 6 -The total number of vibrations considered is 15 - - --------------------------- -THERMOCHEMISTRY AT 298.15K --------------------------- - -Temperature ... 298.15 K -Pressure ... 1.00 atm -Total Mass ... 44.05 AMU - -Throughout the following assumptions are being made: - (1) The electronic state is orbitally nondegenerate - (2) There are no thermally accessible electronically excited states - (3) Hindered rotations indicated by low frequency modes are not - treated as such but are treated as vibrations and this may - cause some error - (4) All equations used are the standard statistical mechanics - equations for an ideal gas - (5) All vibrations are strictly harmonic - -freq. 170.67 E(vib) ... 0.38 -freq. 510.72 E(vib) ... 0.14 -freq. 792.82 E(vib) ... 0.05 -freq. 912.59 E(vib) ... 0.03 -freq. 1149.76 E(vib) ... 0.01 -freq. 1151.25 E(vib) ... 0.01 -freq. 1394.77 E(vib) ... 0.00 -freq. 1452.57 E(vib) ... 0.00 -freq. 1486.77 E(vib) ... 0.00 -freq. 1500.51 E(vib) ... 0.00 -freq. 1794.14 E(vib) ... 0.00 -freq. 2970.31 E(vib) ... 0.00 -freq. 3093.04 E(vib) ... 0.00 -freq. 3159.96 E(vib) ... 0.00 -freq. 3207.61 E(vib) ... 0.00 - ------------- -INNER ENERGY ------------- - -The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) - E(el) - is the total energy from the electronic structure calculation - = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) - E(ZPE) - the the zero temperature vibrational energy from the frequency calculation - E(vib) - the the finite temperature correction to E(ZPE) due to population - of excited vibrational states - E(rot) - is the rotational thermal energy - E(trans)- is the translational thermal energy - -Summary of contributions to the inner energy U: -Electronic energy ... -153.58629301 Eh -Zero point energy ... 0.05637896 Eh 35.38 kcal/mol -Thermal vibrational correction ... 0.00102243 Eh 0.64 kcal/mol -Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol -Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ------------------------------------------------------------------------ -Total thermal energy -153.52605908 Eh - - -Summary of corrections to the electronic energy: -(perhaps to be used in another calculation) -Total thermal correction 0.00385497 Eh 2.42 kcal/mol -Non-thermal (ZPE) correction 0.05637896 Eh 35.38 kcal/mol ------------------------------------------------------------------------ -Total correction 0.06023393 Eh 37.80 kcal/mol - - --------- -ENTHALPY --------- - -The enthalpy is H = U + kB*T - kB is Boltzmann's constant -Total free energy ... -153.52605908 Eh -Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ------------------------------------------------------------------------ -Total Enthalpy ... -153.52511487 Eh - - -Note: Rotational entropy computed according to Herzberg -Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 -Point Group: Cs, Symmetry Number: 1 -Rotational constants in cm-1: 1.920611 0.341354 0.306034 - -Vibrational entropy computed according to the QRRHO of S. Grimme -Chem.Eur.J. 2012 18 9955 - - -------- -ENTROPY -------- - -The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) - S(el) - electronic entropy - S(vib) - vibrational entropy - S(rot) - rotational entropy - S(trans)- translational entropy -The entropies will be listed as multiplied by the temperature to get -units of energy - -Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol -Vibrational entropy ... 0.00169050 Eh 1.06 kcal/mol -Rotational entropy ... 0.01026911 Eh 6.44 kcal/mol -Translational entropy ... 0.01771022 Eh 11.11 kcal/mol ------------------------------------------------------------------------ -Final entropy term ... 0.02966983 Eh 18.62 kcal/mol - -In case the symmetry of your molecule has not been determined correctly -or in case you have a reason to use a different symmetry number we print -out the resulting rotational entropy values for sn=1,12 : - -------------------------------------------------------- -| sn= 1 | S(rot)= 0.01026911 Eh 6.44 kcal/mol| -| sn= 2 | S(rot)= 0.00961465 Eh 6.03 kcal/mol| -| sn= 3 | S(rot)= 0.00923182 Eh 5.79 kcal/mol| -| sn= 4 | S(rot)= 0.00896019 Eh 5.62 kcal/mol| -| sn= 5 | S(rot)= 0.00874950 Eh 5.49 kcal/mol| -| sn= 6 | S(rot)= 0.00857736 Eh 5.38 kcal/mol| -| sn= 7 | S(rot)= 0.00843181 Eh 5.29 kcal/mol| -| sn= 8 | S(rot)= 0.00830574 Eh 5.21 kcal/mol| -| sn= 9 | S(rot)= 0.00819453 Eh 5.14 kcal/mol| -| sn=10 | S(rot)= 0.00809505 Eh 5.08 kcal/mol| -| sn=11 | S(rot)= 0.00800506 Eh 5.02 kcal/mol| -| sn=12 | S(rot)= 0.00792290 Eh 4.97 kcal/mol| - -------------------------------------------------------- - - -------------------- -GIBBS FREE ENERGY -------------------- - -The Gibbs free energy is G = H - T*S - -Total enthalpy ... -153.52511487 Eh -Total entropy correction ... -0.02966983 Eh -18.62 kcal/mol ------------------------------------------------------------------------ -Final Gibbs free energy ... -153.55478470 Eh - -For completeness - the Gibbs free energy minus the electronic energy -G-E(el) ... 0.03150831 Eh 19.77 kcal/mol - - -Timings for individual modules: - -Sum of individual times ... 942.269 sec (= 15.704 min) -GTO integral calculation ... 2.746 sec (= 0.046 min) 0.3 % -SCF iterations ... 40.501 sec (= 0.675 min) 4.3 % -MP2 module ... 141.018 sec (= 2.350 min) 15.0 % -Geometry relaxation ... 0.200 sec (= 0.003 min) 0.0 % -Analytical frequency calculation... 757.804 sec (= 12.630 min) 80.4 % - ****ORCA TERMINATED NORMALLY**** -TOTAL RUN TIME: 0 days 0 hours 15 minutes 43 seconds 925 msec \ No newline at end of file diff --git a/acetaldehyde/subsamples/reduced_samples_1.xyz b/acetaldehyde/subsamples/reduced_samples_1.xyz deleted file mode 100644 index 8363b9a..0000000 --- a/acetaldehyde/subsamples/reduced_samples_1.xyz +++ /dev/null @@ -1,9 +0,0 @@ -7 -Properties=species:S:1:pos:R:3:masses:R:1 pbc="F F F" -C 5.38915910 6.08862264 5.88899784 12.01100000 -C 6.87095448 6.00668223 5.82169703 12.01100000 -O 7.61627439 7.02319618 5.92952577 15.99900000 -H 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12.01100000 -C 6.85454271 6.00061333 5.86211293 12.01100000 -O 7.61009681 7.01756833 5.91711230 15.99900000 -H 5.04230121 7.13802827 5.73820407 1.00800000 -H 4.92363093 5.68961081 6.94175038 1.00800000 -H 4.97321056 5.40712934 5.09084530 1.00800000 -H 7.34503153 4.96693361 5.73858724 1.00800000 From a3699c14cadbd0c5ce0bb85f17aed8040c2666e0 Mon Sep 17 00:00:00 2001 From: Daniel Hollas Date: Mon, 19 May 2025 18:37:43 +0100 Subject: [PATCH 36/43] Stepan should be the author in pyproject.toml --- pyproject.toml | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 890e177..ace742c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -4,20 +4,20 @@ version = "0.1.0" description = "Add your description here" readme = "README.md" authors = [ - { name = "Hamish Ruthven", email = "nn22529@bristol.ac.uk" }, - { name = "Felix Mac-Fall", email = "qo22303@bristol.ac.uk" }, - { name = "Marija Miloshevka", email = "marija.miloshevska.2022@bristol.ac.uk" }, - { name = "Nick Hardman", email = "kp22738@bristol.ac.uk" } + { name = "Štěpán Sršeň", email = "Stepan.Srsen@vscht.cz" }, ] requires-python = ">=3.9" -dependencies = ['numpy', - 'matplotlib', - 'scipy', - 'joblib'] +dependencies = [ + 'numpy', + 'matplotlib', + 'scipy', + 'joblib', +] [project.optional-dependencies] -dev = ["pytest ~= 7.0"] - +dev = [ + "pytest ~= 7.0" +] [project.scripts] rep_sampler_2D = "rep_sampler_2D:main" From c4155b32e4d292c7e1f81f9eec5627a78d10b1e9 Mon Sep 17 00:00:00 2001 From: Daniel Hollas Date: Mon, 19 May 2025 18:41:51 +0100 Subject: [PATCH 37/43] use setup-uv action --- .github/workflows/ci.yml | 17 ++++++--------- repsample_acetylcall.py | 46 ---------------------------------------- repsample_testcall.py | 28 ------------------------ 3 files changed, 6 insertions(+), 85 deletions(-) delete mode 100644 repsample_acetylcall.py delete mode 100644 repsample_testcall.py diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 0351db3..173c51f 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -25,23 +25,18 @@ jobs: steps: - uses: actions/checkout@v4 - with: - fetch-depth: 0 - uses: actions/setup-python@v5 with: python-version: ${{ matrix.python-version }} - - name: Install uv (Unix) - if: runner.os != 'Windows' - run: curl -LsSf https://astral.sh/uv/install.sh | sh - - - name: Install uv (Windows) - if: runner.os == 'Windows' - run: powershell -c "irm https://astral.sh/uv/install.ps1 | iex" + - uses: actions/setup-uv@v6 + with: + python-version: ${{ matrix.python-version }} + activate-environment: true - name: Install package - run: uv pip install --system "pyneapples[dev] @ ." + run: uv pip install -e .[dev] - name: Test package - run: pytest + run: pytest tests/ diff --git a/repsample_acetylcall.py b/repsample_acetylcall.py deleted file mode 100644 index 40b35c1..0000000 --- a/repsample_acetylcall.py +++ /dev/null @@ -1,46 +0,0 @@ -# /// script -# requires-python = ">=3.13" -# dependencies = [ -# "joblib", -# "matplotlib", -# "numpy", -# "scipy", -# ] -# /// -from tabnanny import verbose - -import numpy as np -import json - -from src.pyneapples import rep_sampler_2d as rstd #import the GeomReduction class from the repre_sample_2D module within the test_module package - -file_path = 'acetaldehyde/acetaldehyde_source.json' - -#Read the JSON file -with open(file_path, 'r') as json_file: - acetalydehyde = json.load(json_file) - -oscillator_strengths = [] -excitation_energies_cm = [] - -for entry in acetalydehyde: - for item in entry: - oscillator_strengths.append(item['oscillator_strengths']) - excitation_energies_cm.append(item['excitation_energies_cm']) - -oscillator_strengths_array = np.array(oscillator_strengths) -excitation_energies_cm_array = np.array(excitation_energies_cm) -excitation_energies_ev_array = excitation_energies_cm_array * 0.0001239841984 - -subset_n_count = 10 - -MYGEOM = rstd.GeomReduction(2000, 3, subset_n_count, 1000, 8, 16, weighted=True, pdfcomp = "KLdiv", intweights=False, verbose=False, dim1=False) #create an instance of GeomReduction with specified parameters: 500 samples, 3 states, 20 representative molecules, 100 cycles, 1 core, 1 job, without weighting, using KL divergence for PDF comparison, no integer weights, and verbose off - -np.random.seed(42) #set the seed for reproducibility - -MYGEOM.read_data_direct_osc(excitation_energies_ev_array, oscillator_strengths_array) #directly feed the generated data into the GeomReduction instance -MYGEOM.reduce_geoms() #start the geometry reduction process to select representative geometries - -input_filename = "acetaldehyde/harmonic_samples.xyz" -output_filename = f"acetaldehyde/reduced_samples_{subset_n_count}.xyz" -MYGEOM.select_geoms(input_filename, output_filename, 7) \ No newline at end of file diff --git a/repsample_testcall.py b/repsample_testcall.py deleted file mode 100644 index 719562b..0000000 --- a/repsample_testcall.py +++ /dev/null @@ -1,28 +0,0 @@ -# /// script -# requires-python = ">=3.13" -# dependencies = [ -# "joblib", -# "matplotlib", -# "numpy", -# "scipy", -# ] -# /// -from tabnanny import verbose - -import numpy as np - -from src.pyneapples import rep_sampler_2d as rstd #import the GeomReduction class from the repre_sample_2D module within the test_module package - -MYGEOM = rstd.GeomReduction(500, 3, 20, 100, 1, 1, weighted=False, pdfcomp = "KLdiv", intweights=0, verbose=False) #create an instance of GeomReduction with specified parameters: 500 samples, 3 states, 20 representative molecules, 100 cycles, 1 core, 1 job, without weighting, using KL divergence for PDF comparison, no integer weights, and verbose off - -np.random.seed(42) #set the seed for reproducibility - -excit_e = 2 + (np.random.rand(500, 3) - 0.5) * 4 #generate random excitation energies around 2 eV with noise, and clip them between 0 and 4 eV -excit_e = np.clip(excit_e, 0, 4) - -trans_dip_mom_x = 10 + np.random.rand(500, 3) * 90 #generate random transition dipole moment components for x, y, and z with values between 10 and 100 -trans_dip_mom_y = 10 + np.random.rand(500, 3) * 90 -trans_dip_mom_z = 10 + np.random.rand(500, 3) * 90 - -MYGEOM.read_data_direct(excit_e, trans_dip_mom_x, trans_dip_mom_y, trans_dip_mom_z) #directly feed the generated data into the GeomReduction instance -MYGEOM.reduce_geoms() #start the geometry reduction process to select representative geometries From d070fdd213ede3271cb13308cc9969fc8f13bdea Mon Sep 17 00:00:00 2001 From: Daniel Hollas Date: Mon, 19 May 2025 18:44:10 +0100 Subject: [PATCH 38/43] Use old README for now --- Old_Implementation/README.md | 75 ------------------------------- README.md | 87 ++++++++++++++++++++++++------------ README_new.md | 44 ++++++++++++++++++ 3 files changed, 103 insertions(+), 103 deletions(-) delete mode 100644 Old_Implementation/README.md create mode 100644 README_new.md diff --git a/Old_Implementation/README.md b/Old_Implementation/README.md deleted file mode 100644 index ec8845b..0000000 --- a/Old_Implementation/README.md +++ /dev/null @@ -1,75 +0,0 @@ -## Python Nuclear Ensemble Approach for Linear Electronic Spectroscopy (PyNEAppLES) - -### About -This repository contains several tools for electronic spectra simulations using the nuclear ensemble approach/method (NEA/NEM). Look into references [1] and [2] for the general description of the NEA. The main program has options for the automatic setting of the broadening parameter (the bandwidth), decomposition of the spectrum into electronic states, calculation of error bars (see ref. [2]), etc. - -This repository also includes a program for so-called representative sampling (see ref. [3]) allowing selection of a small number of geometries representing the initial-state density by employing a fast exploratory ab initio method. Representative sampling can be used to speed up spectra simulations by reducing the number of expensive high-level calculations. - -### Tools description - -#### calc_spectrum_v2.py - -The main program for spectra modelling. It has many features such as automatic broadening of the spectrum, confidence intervals (error bars), decomposition to adiabatic states, etc. Help can be invoked by calling the program with the `-h` switch. It can model the spectra by histogramming or by Gaussian and/or Lorenzian broadening. Example call for spectra modelling using the default automatic Gaussian broadening for 1000 geometries and 5 states can be invoked by: -``` -calc_spectrum_v2.py -n 1000 -N 5 input.txt -``` - -It expects an input file with one excitation (or in general transition) energy [eV] per line followed by another line with the corresponding transition dipole moment [a.u.]. Alternatively, transition dipole moments can be omitted when signalized by the corresponding switch. For all the features to work properly, the transitions should be ordered by geometry and by state index, that is, data for ordered states of the 1st geometry should be followed by all transitions for the 2nd geometry etc. For example for 2 geometries and 3 states, it might look like this: -``` -2.4 -0.01 0.015 0.01 -3.0 -0.2 0.1 0.15 -4.0 -0.05 0.04 0.06 -2.5 -0.02 0.01 0.015 -2.9 -0.15 0.15 0.10 -3.8 -0.04 0.04 0.05 -``` -This input file format was chosen to be compatible with tools in the [PHOTOX repository](https://github.com/PHOTOX/photoxrepo), which can be used to run a set of single-point excited-state calculations and to generate such a file. - -#### CalcSpectrumV2.sh - -Bash wrapper around the `calc_spectrum_v2.py` python code with basic features only. - -#### tdm2osc.sh - -A simple bash script replacing transition dipole moments in the input file for `calc_spectrum_v2.py` program with oscillator strengths. - -#### osc2tdm.sh - -A simple bash script transforming a file with interlaced energies and oscillator strengths into the input format for `calc_spectrum_v2.py` program. It does the exact opposite of the previous script. The resulting transition dipole moments are aligned with the `x` axis (the orientation does not influence the spectrum modelled with the `calc_spectrum_v2.py` program). - -#### repre_sample_1D.py - -An older version of representative sampling. It optimizes directly the electronic spectrum at the exploratory level of theory. This code is dependent on `calc_spectrum_v2.py`. Help can be invoked by calling the program with the `-h` switch. - -Example call for 1000 samples and 5 states asking for the optimization of a representative sample of 20 geometries using KL divergence and 32 optimization jobs with 2000 cycles on 16 CPU cores. Parameters `--mine` and `--maxe` define the optimized region of the spectrum. -``` -repre_sample_1D.py -n 1000 -N 5 -S 20 --mine 1.7 --maxe 5.4 -c 2000 -j 16 -J 32 --pdfcomp KLdiv input.txt > output.txt -``` - -The program expects the same input file as the `calc_spectrum_v2.py` program. The program then prints a file with the indices of the selected geometries (non-pythonic indexing, that is, 1st geometry has index 1) which can be further recalculated at a higher level of theory and processed with the `calc_spectrum_v2.py` script. The program also prints the full spectrum and the spectrum of the representative subset. Overall sample statistics of the optimization jobs such as divergences are written to the standard output, that is, to `output.txt` in the example above. The results of the individual optimization jobs are stored in a subfolder. - -The `repre_sample_2D.py` program will replace this program as it should be in principle able to also perform optimization in 1D but it has not been properly tested for this use case. Note that while the optimization in 1D is in principle a bit less accurate, it is significantly faster. - -#### repre_sample_2D.py - -A newer version of representative sampling code. As opposed to `repre_sample_1D.py`, it is a standalone program and it performs the optimization in the 2D space of excitation energies and transition probabilities calculated at the exploratory level of theory. Help can be invoked by calling the program with the `-h` switch. - -Example call for 1000 samples and 5 states asking for the optimization of a representative sample of 20 geometries using KL divergence and 32 optimization jobs with 2000 cycles on 16 CPU cores. The `-w` switch turns on the weighting of the distribution by spectroscopic significance (~E*tdm^2) during the optimization. -``` -repre_sample_2D.py -n 1000 -N 5 -S 20 -c 2000 -j 16 -J 32 -w --pdfcomp KLdiv input.txt > output.txt -``` - -The program expects the same input file as the `calc_spectrum_v2.py` program. The program then prints a file with the indices of the selected geometries (non-pythonic indexing, that is, 1st geometry has index 1) which can be further recalculated at a higher level of theory and processed with the `calc_spectrum_v2.py` script. The program also prints the full 2D distribution and the distribution of the representative subset both as a data file and in the form image file. Overall sample statistics of the optimization jobs such as divergences are written to the standard output, that is, to `output.txt` in the example above. The results of the individual optimization jobs are stored in a subfolder. - -Note that PDF divergences based on cumulative distribution functions are not (currently) suitable for optimization in the 2D case. Therefore, Kullback-Leibler divergence (`KLdiv`), Jensen-Shannon divergence (`JSdiv`) or Residual sum of squares (`RSS`) are currently recommended. While KL divergence has a nice interpretation (information loss when approximating one PDF with another) and corresponds to maximum likelihood estimation, it is a bit difficult to work with as both PDFs have to be defined on the same space. - -### References -[1] Š. Sršeň, D. Hollas and P. Slavíček, Phys. Chem. Chem. Phys., 2018, 20, 6421–6430, DOI: [10.1039/C8CP00199E](https://doi.org/10.1039/C8CP00199E) -[2] Š. Sršeň, J. Sita, P. Slavíček, V. Ladányi and D. Heger, J. Chem. Theory Comput., 2020, 16, 6428–6438, DOI: [10.1021/acs.jctc.0c00579](https://doi.org/10.1021/acs.jctc.0c00579) -[3] Š. Sršeň and P. Slavíček, J. Chem. Theory Comput., 2021, 17, 6395–6404, DOI: [10.1021/acs.jctc.1c00749](https://doi.org/10.1021/acs.jctc.1c00749) diff --git a/README.md b/README.md index b499b6a..ec8845b 100644 --- a/README.md +++ b/README.md @@ -1,44 +1,75 @@ -# Optimal Sampling Tool for PyNEAPPles +## Python Nuclear Ensemble Approach for Linear Electronic Spectroscopy (PyNEAppLES) -## About -This repository contains a representative sampler tool, `rep_sampler_2d.py`, for the selection of the most representative molecular geometries for spectra modeling. This uses a simulated annealing algorithm to iteratively converge on an optimal subset of geometries that minimizes Kullback-Leibler divergence between itself and the full ensemble. +### About +This repository contains several tools for electronic spectra simulations using the nuclear ensemble approach/method (NEA/NEM). Look into references [1] and [2] for the general description of the NEA. The main program has options for the automatic setting of the broadening parameter (the bandwidth), decomposition of the spectrum into electronic states, calculation of error bars (see ref. [2]), etc. -It has been designed for use with the `uv` Python package manager. +This repository also includes a program for so-called representative sampling (see ref. [3]) allowing selection of a small number of geometries representing the initial-state density by employing a fast exploratory ab initio method. Representative sampling can be used to speed up spectra simulations by reducing the number of expensive high-level calculations. -This builds on previous work by Stepan Sršeň and Petr Slavíček.[1][2] +### Tools description -## Installation -To install and run `rep_sampler_2d` from PyNEAPPles, run the following commands from the top directory: +#### calc_spectrum_v2.py -```sh -uv venv -uv pip install -e . -uv run python +The main program for spectra modelling. It has many features such as automatic broadening of the spectrum, confidence intervals (error bars), decomposition to adiabatic states, etc. Help can be invoked by calling the program with the `-h` switch. It can model the spectra by histogramming or by Gaussian and/or Lorenzian broadening. Example call for spectra modelling using the default automatic Gaussian broadening for 1000 geometries and 5 states can be invoked by: ``` +calc_spectrum_v2.py -n 1000 -N 5 input.txt +``` + +It expects an input file with one excitation (or in general transition) energy [eV] per line followed by another line with the corresponding transition dipole moment [a.u.]. Alternatively, transition dipole moments can be omitted when signalized by the corresponding switch. For all the features to work properly, the transitions should be ordered by geometry and by state index, that is, data for ordered states of the 1st geometry should be followed by all transitions for the 2nd geometry etc. For example for 2 geometries and 3 states, it might look like this: +``` +2.4 +0.01 0.015 0.01 +3.0 +0.2 0.1 0.15 +4.0 +0.05 0.04 0.06 +2.5 +0.02 0.01 0.015 +2.9 +0.15 0.15 0.10 +3.8 +0.04 0.04 0.05 +``` +This input file format was chosen to be compatible with tools in the [PHOTOX repository](https://github.com/PHOTOX/photoxrepo), which can be used to run a set of single-point excited-state calculations and to generate such a file. + +#### CalcSpectrumV2.sh + +Bash wrapper around the `calc_spectrum_v2.py` python code with basic features only. + +#### tdm2osc.sh + +A simple bash script replacing transition dipole moments in the input file for `calc_spectrum_v2.py` program with oscillator strengths. -Then, in the Python environment: +#### osc2tdm.sh -```python -import pyneapples +A simple bash script transforming a file with interlaced energies and oscillator strengths into the input format for `calc_spectrum_v2.py` program. It does the exact opposite of the previous script. The resulting transition dipole moments are aligned with the `x` axis (the orientation does not influence the spectrum modelled with the `calc_spectrum_v2.py` program). + +#### repre_sample_1D.py + +An older version of representative sampling. It optimizes directly the electronic spectrum at the exploratory level of theory. This code is dependent on `calc_spectrum_v2.py`. Help can be invoked by calling the program with the `-h` switch. + +Example call for 1000 samples and 5 states asking for the optimization of a representative sample of 20 geometries using KL divergence and 32 optimization jobs with 2000 cycles on 16 CPU cores. Parameters `--mine` and `--maxe` define the optimized region of the spectrum. +``` +repre_sample_1D.py -n 1000 -N 5 -S 20 --mine 1.7 --maxe 5.4 -c 2000 -j 16 -J 32 --pdfcomp KLdiv input.txt > output.txt ``` -## Using `rep_sampler_2d` -An example of how to use this tool is shown in `repsample_testcall.py`. +The program expects the same input file as the `calc_spectrum_v2.py` program. The program then prints a file with the indices of the selected geometries (non-pythonic indexing, that is, 1st geometry has index 1) which can be further recalculated at a higher level of theory and processed with the `calc_spectrum_v2.py` script. The program also prints the full spectrum and the spectrum of the representative subset. Overall sample statistics of the optimization jobs such as divergences are written to the standard output, that is, to `output.txt` in the example above. The results of the individual optimization jobs are stored in a subfolder. -Essentially, an instance of the class `GeomReduction` is created, specifying: -- The number of geometries to expect -- The number of excited states per geometry -- The number of geometries to be included in the optimal subset -- The number of cores to be used -- The number of reduction jobs to be carried out -- Whether or not the geometries should be weighted according to spectroscopic significance +The `repre_sample_2D.py` program will replace this program as it should be in principle able to also perform optimization in 1D but it has not been properly tested for this use case. Note that while the optimization in 1D is in principle a bit less accurate, it is significantly faster. -The data is then read into the instance, and `reduce_geoms` is called. The data can be read in numerous ways, as seen in `repsample_testcall.py` and `repsample_acetylcall.py`. +#### repre_sample_2D.py -For an example workflow using the [**AtmoSpec**](https://github.com/ispg-group/aiidalab-ispg) photoabsorption calculation tool, the `README.md` in `acetaldehyde` contains a full breakdown. +A newer version of representative sampling code. As opposed to `repre_sample_1D.py`, it is a standalone program and it performs the optimization in the 2D space of excitation energies and transition probabilities calculated at the exploratory level of theory. Help can be invoked by calling the program with the `-h` switch. + +Example call for 1000 samples and 5 states asking for the optimization of a representative sample of 20 geometries using KL divergence and 32 optimization jobs with 2000 cycles on 16 CPU cores. The `-w` switch turns on the weighting of the distribution by spectroscopic significance (~E*tdm^2) during the optimization. +``` +repre_sample_2D.py -n 1000 -N 5 -S 20 -c 2000 -j 16 -J 32 -w --pdfcomp KLdiv input.txt > output.txt +``` -## References +The program expects the same input file as the `calc_spectrum_v2.py` program. The program then prints a file with the indices of the selected geometries (non-pythonic indexing, that is, 1st geometry has index 1) which can be further recalculated at a higher level of theory and processed with the `calc_spectrum_v2.py` script. The program also prints the full 2D distribution and the distribution of the representative subset both as a data file and in the form image file. Overall sample statistics of the optimization jobs such as divergences are written to the standard output, that is, to `output.txt` in the example above. The results of the individual optimization jobs are stored in a subfolder. -[1] Š. Sršeň and P. Slavíček, *J. Chem. Theory Comput.*, 2021, **17**, 6395–6404, DOI: [10.1021/acs.jctc.1c00749](https://doi.org/10.1021/acs.jctc.1c00749) +Note that PDF divergences based on cumulative distribution functions are not (currently) suitable for optimization in the 2D case. Therefore, Kullback-Leibler divergence (`KLdiv`), Jensen-Shannon divergence (`JSdiv`) or Residual sum of squares (`RSS`) are currently recommended. While KL divergence has a nice interpretation (information loss when approximating one PDF with another) and corresponds to maximum likelihood estimation, it is a bit difficult to work with as both PDFs have to be defined on the same space. -[2] Stepan Sršeň GitHub: [PyNEAppLES Repository](https://github.com/stepan-srsen/PyNEAppLES), accessed 18/03/2025. +### References +[1] Š. Sršeň, D. Hollas and P. Slavíček, Phys. Chem. Chem. Phys., 2018, 20, 6421–6430, DOI: [10.1039/C8CP00199E](https://doi.org/10.1039/C8CP00199E) +[2] Š. Sršeň, J. Sita, P. Slavíček, V. Ladányi and D. Heger, J. Chem. Theory Comput., 2020, 16, 6428–6438, DOI: [10.1021/acs.jctc.0c00579](https://doi.org/10.1021/acs.jctc.0c00579) +[3] Š. Sršeň and P. Slavíček, J. Chem. Theory Comput., 2021, 17, 6395–6404, DOI: [10.1021/acs.jctc.1c00749](https://doi.org/10.1021/acs.jctc.1c00749) diff --git a/README_new.md b/README_new.md new file mode 100644 index 0000000..b499b6a --- /dev/null +++ b/README_new.md @@ -0,0 +1,44 @@ +# Optimal Sampling Tool for PyNEAPPles + +## About +This repository contains a representative sampler tool, `rep_sampler_2d.py`, for the selection of the most representative molecular geometries for spectra modeling. This uses a simulated annealing algorithm to iteratively converge on an optimal subset of geometries that minimizes Kullback-Leibler divergence between itself and the full ensemble. + +It has been designed for use with the `uv` Python package manager. + +This builds on previous work by Stepan Sršeň and Petr Slavíček.[1][2] + +## Installation +To install and run `rep_sampler_2d` from PyNEAPPles, run the following commands from the top directory: + +```sh +uv venv +uv pip install -e . +uv run python +``` + +Then, in the Python environment: + +```python +import pyneapples +``` + +## Using `rep_sampler_2d` +An example of how to use this tool is shown in `repsample_testcall.py`. + +Essentially, an instance of the class `GeomReduction` is created, specifying: +- The number of geometries to expect +- The number of excited states per geometry +- The number of geometries to be included in the optimal subset +- The number of cores to be used +- The number of reduction jobs to be carried out +- Whether or not the geometries should be weighted according to spectroscopic significance + +The data is then read into the instance, and `reduce_geoms` is called. The data can be read in numerous ways, as seen in `repsample_testcall.py` and `repsample_acetylcall.py`. + +For an example workflow using the [**AtmoSpec**](https://github.com/ispg-group/aiidalab-ispg) photoabsorption calculation tool, the `README.md` in `acetaldehyde` contains a full breakdown. + +## References + +[1] Š. Sršeň and P. Slavíček, *J. Chem. Theory Comput.*, 2021, **17**, 6395–6404, DOI: [10.1021/acs.jctc.1c00749](https://doi.org/10.1021/acs.jctc.1c00749) + +[2] Stepan Sršeň GitHub: [PyNEAppLES Repository](https://github.com/stepan-srsen/PyNEAppLES), accessed 18/03/2025. From 8ec7d3623307a257a9100623e87ae5cfa634b093 Mon Sep 17 00:00:00 2001 From: Daniel Hollas Date: Mon, 19 May 2025 18:46:40 +0100 Subject: [PATCH 39/43] Remove dummy routine --- src/pyneapples/__init__.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/pyneapples/__init__.py b/src/pyneapples/__init__.py index dada999..e69de29 100644 --- a/src/pyneapples/__init__.py +++ b/src/pyneapples/__init__.py @@ -1,2 +0,0 @@ -def main() -> None: - print("Hello from test-module!") From becae441bb33a46c89af66a172502afec04ec65d Mon Sep 17 00:00:00 2001 From: Daniel Hollas Date: Mon, 19 May 2025 18:49:30 +0100 Subject: [PATCH 40/43] Set version to 0.0.1a0 --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index ace742c..ab5a68b 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [project] name = "pyneapples" -version = "0.1.0" +version = "0.0.1a0" description = "Add your description here" readme = "README.md" authors = [ From 6ae32e0f64759219781662af1278f04b2aacc21d Mon Sep 17 00:00:00 2001 From: Daniel Hollas Date: Mon, 19 May 2025 18:50:02 +0100 Subject: [PATCH 41/43] Bump pytest dependency --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index ab5a68b..a036b34 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -16,7 +16,7 @@ dependencies = [ [project.optional-dependencies] dev = [ - "pytest ~= 7.0" + "pytest ~= 8.0" ] [project.scripts] From e50b0bb2152b4f05f0b1052c9b18964df8436d25 Mon Sep 17 00:00:00 2001 From: Daniel Hollas Date: Mon, 19 May 2025 18:51:37 +0100 Subject: [PATCH 42/43] Fix setup-uv action --- .github/workflows/ci.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 173c51f..950b48d 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -30,7 +30,7 @@ jobs: with: python-version: ${{ matrix.python-version }} - - uses: actions/setup-uv@v6 + - uses: astral-sh/setup-uv@v6 with: python-version: ${{ matrix.python-version }} activate-environment: true From 8901d9419ab8602d3957947f1bf9c53c82cfdc6c Mon Sep 17 00:00:00 2001 From: Daniel Hollas Date: Mon, 19 May 2025 19:00:19 +0100 Subject: [PATCH 43/43] Test python 3.13, only on linux --- .github/workflows/ci.yml | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 950b48d..f3ff8e1 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -15,13 +15,12 @@ env: jobs: test: - name: Python ${{ matrix.python-version }} on ${{ matrix.runs-on }} - runs-on: ${{ matrix.runs-on }} + name: Python ${{ matrix.python-version }} + runs-on: ubuntu-24.04 strategy: fail-fast: false matrix: - python-version: ["3.9", "3.12"] - runs-on: [windows-latest, ubuntu-latest, macos-latest] + python-version: ["3.9", "3.13"] steps: - uses: actions/checkout@v4