QMCPACK / QMCPACK/qmcpack

Hybrid representation does not support or detect overlapping muffin tins

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#4,381 14 comments 0 reactions 0 assignees View on GitHub
bug
Dominant language
C++
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403
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154
Avg merge
1d 12h
Merged PRs (30d)
82

Description

**Describe the bug**

The evaluation of the hybrid representation does not seem to support overlapping muffin tins. The code should either abort if any overlap or the code should be extended to support this case. Given the physical motivation behind the representation, the first seems easiest and should cover nearly all use cases.

**To Reproduce**

Non-variational energies can be found in VMC with large rcut

**Expected behavior**
Abort or consistent energies

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