QMCPACK / QMCPACK/qmcpack

Cusp correction should be independent of basis set

Open
#1,391 0 comments 1 reaction 0 assignees View on GitHub
enhancement
Dominant language
C++
Stars
403
Forks
154
Avg merge
1d 13h
Merged PRs (30d)
90

Description

The current cusp correction implementation requires (1) gaussian basis sets and (2) the orbitals described by these basis sets are put on a numerical grid (transform=yes). Since transform=yes introduces an approximation, the implementation should be independent of this latter setting and ideally totally independent of basis set. This is a plumbing/design issue because the cusp correction algorithm is based on the computed value of the wavefunction.

Contributor guide

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Research direction

The issue names no files, tests, or entry points. Begin by locating the cusp-correction implementation and tracing how the computed wavefunction depends on Gaussian basis sets and transform=yes; done means the correction works independently of transform=yes and, ideally, of the basis set.

Written by the indexing model from the issue text.

Assessment

Tech stack
cpp
Domain
hpc
Issue type
Feature
Difficulty
5/5
Estimated time
Over a week
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
25/100

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