QMCPACK / QMCPACK/qmcpack

Need to consolidate TWF/WFC::evalGradSource

Open
#5,426 5 comments 0 reactions 1 assignee Claimed by @rcclay View on GitHub
stale
Dominant language
C++
Stars
403
Forks
154
Avg merge
1d 12h
Merged PRs (30d)
82

Description

After the removal of finite difference https://github.com/QMCPACK/qmcpack/pull/5380, certain clean up can happen
1. Removal of `ions` particle set passing as an argument. This was needed because each walker needed a separate `ions` to operate moves. Since it is no longer needed, each component that involves ions can use its internal const reference to ions.
2. electron particleset should made possible if possible.
3. There are two evalGradSource functions and preferably reduce to one.
4. Remove all the clones of `ions`.

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.