Fix HR output in tddft#4150
Merged
Merged
Conversation
mohanchen
reviewed
May 10, 2024
mohanchen
added
the
Input&Output
mohanchen
reviewed
May 11, 2024
fix out_mat_R
mohanchen
reviewed
May 12, 2024
remove GlobalC and GlobalV int td operators
mohanchen
approved these changes
May 15, 2024
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
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Linked Issue
Partially Fix #4117
Due to the type difference, the HR data of tddft correction term must be added independently to get a correct HR matrix. I modified part of the functions "cal_HSR" and "save_HSR" and added a new member "HR_sparse_td_vel" to class "LCAO_Matrix" to fix this.