QMCPACK / QMCPACK/qmcpack

mw_XXXWithSpin APIs needed for MSD wave functions

Open
#4,591 0 comments 0 reactions 1 assignee Claimed by @camelto2 View on GitHub
Dominant language
C++
Stars
403
Forks
154
Avg merge
1d 13h
Merged PRs (30d)
90

Description

**Is your feature request related to a problem? Please describe.**
Currently, mw_ APIs aren't implemented including the spin gradients. If MSD are used in batched code with spinors, evaluation will fall back to the single walker APIs.

**Describe the solution you'd like**
Implement mw_evalGradWithSpin and mw_ratioGradWithSpin in MultiSlaterDetTableMethod and related in MultiDiracDeterminant.

**Describe alternatives you've considered**
N/A

**Additional context**
N/A

Contributor guide

Open the contributing guide

Assessment

This issue has not been assessed yet.

Get new issues in your inbox

A short digest of beginner-friendly GitHub issues.