QMCPACK / QMCPACK/qmcpack

Risky finite difference in eeI Jastrow evalGradSource

Open
#3,928 3 comments 0 reactions 0 assignees View on GitHub
Dominant language
C++
Stars
403
Forks
154
Avg merge
1d 12h
Merged PRs (30d)
82

Description

**Is your feature request related to a problem? Please describe.**
Finite difference implementation complicates the code. It may cause unexpected side effect since it naturally changes the states of the wavefunction and breaks const assumptions. It is also susceptible to numerical issues especially when a node crossing is involved.
It is also not performant due to redundant calculations.

**Describe the solution you'd like**
Implement analytic derivatives.

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.