Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Refactor: Remove global dependence of some functions in DeePKS. #5778

Merged
merged 3 commits into from
Dec 28, 2024
Merged

Refactor: Remove global dependence of some functions in DeePKS. #5778

merged 3 commits into from
Dec 28, 2024

Conversation

ErjieWu
Copy link
Collaborator

@ErjieWu ErjieWu commented Dec 27, 2024

What's changed?

  • Move cal_o_delta() from GlobalC::LCAO_Deepks to DeePKS_domain to cancel the global dependence. Change the file LCAO_deepks_odelta.cpp into deepks_orbital.cpp and add the correspond head file.
  • Remove variable o_delta and F_delta in LCAO_Deepks.
  • Delete the tedious dimension in variables related to bandgap calculation in DeePKS.

@mohanchen mohanchen added The Absolute Zero Reduce the "entropy" of the code to 0 DeePKS Issues related to the DeePKS labels Dec 28, 2024
@mohanchen mohanchen merged commit 9bf2533 into deepmodeling:develop Dec 28, 2024
14 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@mohanchen mohanchen mohanchen approved these changes

Assignees
No one assigned
Labels
DeePKS Issues related to the DeePKS The Absolute Zero Reduce the "entropy" of the code to 0
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
2 participants
@ErjieWu @mohanchen