Update ESolver psi and delete some gint codes #6619
Merged
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
…update_pot, which is replaced by update_pot function in estate, the other is save2 function used in after_iter
mohanchen
added
Refactor
AsTonyshment
approved these changes
Oct 22, 2025
kluonj
pushed a commit
to kluonj/abacus-develop
that referenced
this pull request
Oct 24, 2025
* add update_pot in source_estate * split update_pot in rt-TDDFT into two functions, one is the original update_pot, which is replaced by update_pot function in estate, the other is save2 function used in after_iter * fix bugs * update * update esolver_ks * small updates * small bug fixed * update E_bandgap to E_gap(k) * delete rho_restart file * change setup_parameters to print_parameters * move setup_pw.cpp to setup_pwwfc.cpp in module_pwdft * update esolver, small things * delete some old_gint codes in esolver * fix bugs, update outputs * fix bug in tests * change efermi to Efermi in fp_energy.h * fix bugs * fix exd and exc in ctrl_runner_lcao * fix cmake * fix bug * delete lcao_after_scf and lcao_before_scf * modify codes including read_wfc_nao to delete pelec, add setup_psi_lcao codes * fix bugs * delete grid integral in FORCE_STRESS * move read psi to esolver, not in psi * fix system bug * fix bug in read_wfc_nao.h * change PARAM.inp to inp * fix bugs
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
3 participants
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Outdated suggestions cannot be applied.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.
Update ESolver psi and delete some gint codes