Skip to content

Refactor: Remove some files in DeePKS and add some features. #6065

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
Merged
merged 4 commits into from
Mar 27, 2025
Merged

Refactor: Remove some files in DeePKS and add some features. #6065

merged 4 commits into from
Mar 27, 2025

Conversation

@ErjieWu
Copy link
Collaborator

@ErjieWu ErjieWu commented Mar 27, 2025

Linked Issue

Fix #6058

What's changed?

  • Remove doxygen/ and sphinx/ directory in DeePKS.
  • Remove deepks_hmat.cpp and move the functions to deepks_vdelta.cpp for file structure clarity.
  • Fix a segmant fault for deepks_v_delta label in multi-k case.
  • Update the realization of outputting H(R) label precalculation value in DeePKS.
  • Add int type data support for save_tensor2npy() for DeePKS io.

@ErjieWu ErjieWu added Bugs Bugs that only solvable with sufficient knowledge of DFT Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes Machine Learning Issues related to the DeePKS labels Mar 27, 2025
@mohanchen mohanchen merged commit 391b41b into deepmodeling:develop Mar 27, 2025
14 checks passed
@ErjieWu ErjieWu deleted the refactor branch March 27, 2025 12:45
Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
@ErjieWu @Fisherd99
Refactor: Remove some files in DeePKS and add some features. (deepmod…
2d7ac06 
…eling#6065)

* Add HR precalc functions for DeePKS and fix some bugs.

* Remove and combine some files in DeePKS.

* Fix wrong function position.
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

Bugs Bugs that only solvable with sufficient knowledge of DFT Features Needed The features are indeed needed, and developers should have sophisticated knowledge Machine Learning Issues related to the DeePKS Refactor Refactor ABACUS codes

Projects

None yet

Milestone

No milestone

Development

Successfully merging this pull request may close these issues.

Some files can be removed in DeePKS.

2 participants

@ErjieWu @mohanchen