Feature: init_chg hr for initializing charge density with hrs1_nao.csr
#6791
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
dyzheng
changed the title
init_chg hr for initializing charge density with hrs1_nao.csr
mohanchen
reviewed
Dec 17, 2025
| this->dmat.dm->init_DMR(*hamilt_lcao->getHR()); | ||
|
|
||
| // 13.1) decide the strategy for initializing DMR and HR | ||
| if(istep == 0)//if the first scf step, readin DMR from file, |
Collaborator
There was a problem hiding this comment.
if you write the code in 'before_all_runners', then you don't need to specify if(istep==0) because it only be called once. If you write the code in 'before_scf', that's the wrong place to put the code.
Collaborator
There was a problem hiding this comment.
Next, if you want to have a function to read density matrix from DMR, then the details (from line 174-211) are suggested to put into other functions, not in esolver_ks_lcao.cpp
Collaborator
There was a problem hiding this comment.
we need an integral test for this new function to keep it correct
mohanchen
added
Features Needed
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 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Outdated suggestions cannot be applied.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.
Reminder
Linked Issue
Fix #6792
hrs1_nao.csr file is large, test case should be designed to reduce memory, will be updated later.
Unit Tests and/or Case Tests for my changes
What's changed?
Any changes of core modules? (ignore if not applicable)