Skip to content

Update ienvelope : IState_Envelope::cal_env can be used again#788

Merged
mohanchen merged 3 commits into
deepmodeling:TDDFTfrom
maki49:wfc2drec
Mar 10, 2022
Merged

Update ienvelope : IState_Envelope::cal_env can be used again#788
mohanchen merged 3 commits into
deepmodeling:TDDFTfrom
maki49:wfc2drec

Conversation

@maki49
Copy link
Copy Markdown
Collaborator

@maki49 maki49 commented Mar 9, 2022

After removing WFC_GAMMA, IState_Envelope::cal_env can't work because it needs grid wavefunciton in gamma_only.

  • fix some bugs in reading wavefunction I introduced during the refactor
  • add 2d-to-grid convert before calling cal_env (now it can be used again)

Copy link
Copy Markdown
Collaborator

@mohanchen mohanchen left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

look good to me

@mohanchen mohanchen merged commit 94e4be4 into deepmodeling:TDDFT Mar 10, 2022
@mohanchen
Copy link
Copy Markdown
Collaborator

now look good to me; however, the MPI codes in envelop function should be further improved (move the MPI code into a function)

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants