Fully time-dependent non-adiabatic dynamics software that uses Terachem's TDCI as an electronic dynamics driver. Currently can do Ehrenfest dynamics, Collapse-To-A-Block (TAB) and Collapse-To-A-Block in Dense Manifolds of States (TAB-DMS).
Requires: python2, numpy, h5py, and the 'tdci_testing' build of Terachem
To install h5py for python2 on ubuntu:
apt install libhdf5-dev
HDF5_DIR=/usr/lib/x86_64-linux-gnu/hdf5/serial/
pip2 install h5py
To install tab-dms, simply symlink __main__.py to a $PATH directory
ln -s /home/$USER/tab-dms/__main__.py /home/$USER/bin/tab
Create a new directory, copy the initial geometry (in .xyz file format) and inputfile.py to the directory.
Modify inputfile.py to your liking, and then simply run
tab
alternatively you can manually run
python2 /path/to/tab-dms/__main__.py