QMCPACK / QMCPACK/qmcpack

Inconsistency between manual and afqmctools

Open
#4,207 0 comments 0 reactions 0 assignees View on GitHub
Dominant language
C++
Stars
403
Forks
154
Avg merge
1d 12h
Merged PRs (30d)
82

Description

If I'm reading it correctly, the [manual](https://github.com/QMCPACK/qmcpack/blob/8cc5bd018bfda3463d847ce8d21f65bdfd0d7638/docs/afqmc.rst?plain=1#L630-L632) does not agree with the behavior in [afqmctools](https://github.com/QMCPACK/qmcpack/blob/8cc5bd018bfda3463d847ce8d21f65bdfd0d7638/utils/afqmctools/afqmctools/hamiltonian/kpoint.py#L641-L663). The examples I've seen from the QE converter seem to be consistent with afqmctools.
I assume that this is just a typo in the manual, but it would be good to have confirmation from someone more familiar with the AFQMC part of the code.
To be consistent with afqmctools, it should read $\mathbf{k}=\mathbf{k}_j-\mathbf{Q}_i+\mathbf{G}$ instead of $\mathbf{k}=\mathbf{Q}_i-\mathbf{k}_j+\mathbf{G}$

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.