Merge release #398
Open
Merge release #398
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
* have them work in debug mode too
* Update use of DM in restart
* enable tests when old link present
* simply use a smaller domain/mesh
* some functions were called at random places and confusing
* use added integer only in case of fail/retry
* Fix error code used by MPI_Abort
* enable restart with consistent rho and VHartree --------- Co-authored-by: Seung Whan Chung <seung.chung@austin.utexas.edu>
* remove some unused functions * make use of class MGmol_MPI * change some function names for clarity * fix some minor bug in iterative indexes
* exposed by porting on new environment
* strengthen testing by swapping ions in testRestartEnergyAndForces
* make double precision consistent with mixed-precision
* Assume subdivx=1 in ExtendedGridOrbitals
* Fix several compiler warnings
* Move Hloc Timer to not include ghosts value filling * Remove double counted Timer in KBPsiMatrixSparse * Remove unused code in KBPsiMatrixSparse
* Use more shared_ptr in OrbitalsPreconditioning * Template OrbitalsPreconditioning on P datatype
* Refactor H application and R computation * Rm optional args to Hamiltonian::addHlocal2matrix()
* affecting Davidson only
* was failing in some assert
* Template Hartree_CG on preconditioner data type * Enable runtime precision selection for Hatree_CG preconditioner
* Redesign OrbitalsPreconditioning * Make orbitals preconditioner precision a runtime option
* Use delta potential in Davidson and MVP
…leanup. (#395) * Add input option for PCG convergence tolerance. * Change default options for PCG * Renamed CG to PCG in input files. * Updated build script for LC - build.pel
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
No description provided.