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

SCF: Finish cal dE and dF with libtorch #65

Merged
merged 6 commits into from
Jun 2, 2021
Merged

SCF: Finish cal dE and dF with libtorch #65

merged 6 commits into from
Jun 2, 2021

Conversation

maki49
Copy link
Collaborator

@maki49 maki49 commented Jun 2, 2021 •
edited
Loading

  1. link libtorch
  2. cal descriptor with torch::Tensor, using torch::symeig
  3. load a traced model, forward, and cal deriv by torch::autograd::grad -- dE/dD
  4. mulitply and sum -- <psi|V_delta|psi> and F_delta

results for 1 H2O:

image
image

@mohanchen mohanchen merged commit 2cf586b into deepmodeling:deepks Jun 2, 2021
dyzheng added a commit that referenced this pull request Oct 15, 2021
@dyzheng
Merge pull request #65 from PeizeLin/develop
b9dcd26 
1. optimize Numerical_Basis::cal_overlap_Sq() to gemm
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers
No reviews
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
2 participants
@maki49 @mohanchen