QMCPACK / QMCPACK/qmcpack

Default value for cutoff/radius in open or semi-open BC

Open
#5,602 1 comment 0 reactions 0 assignees View on GitHub
discussion
Dominant language
C++
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403
Forks
154
Avg merge
1d 13h
Merged PRs (30d)
90

Description

**Describe the bug**
It was spotted that a few features set cutoff/radius to magic numbers when user input doesn't exist.
In the case periodic boundary condition (ppp), wigner seitz radius is a safe default.
However, with a open or semi-open boundary condition, the current magic number 10 is generally considered harmful. I feel it better to stop the code and demand user input.

It seems distance based jastrow factors and gofr estimator all carry a similar issue.

Contributor guide

Open the contributing guide

Research direction

Trace the cutoff/radius defaults used by distance-based Jastrow factors and the gofr estimator for open and semi-open boundary conditions. Compare their behavior with the periodic-boundary Wigner–Seitz default; done means open or semi-open cases no longer silently use the magic value 10 and instead require user input.

Written by the indexing model from the issue text.

Assessment

Tech stack
cpp
Domain
hpc
Issue type
Bug
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Mostly clear
Newbie friendliness
35/100

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