Skip to content

Conversation

@Fisherd99
Copy link

RPA output optimizations:

  • Updated output to include atomic positions, atom types, and the ibz_index mapping for all k-points
  • Deleted unnecessary "std::fixed << std::setprecision"

RPA bug fix:

  • Added initialization of Fock-type Coulomb potential parameters and singularity correction for RPA
  • Applied post-processing in RPA_LRI after cal_period, this fixes parallel bug for the periodic tensor

Another bug fix:

  • added include for uint64_t in pseudo.h

@PeizeLin PeizeLin merged commit 94f71a4 into deepmodeling:develop Aug 19, 2025
14 checks passed
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