QMCPACK / QMCPACK/qmcpack

Discrepancy between elements in structure and in the hamiltonian section do not cause an abort

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#4,934 4 comments 0 reactions 0 assignees View on GitHub
enhancement stale
Dominant language
C++
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403
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154
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1d 12h
Merged PRs (30d)
82

Description

**Is your feature request related to a problem? Please describe.**
When running multiple systems, sometime input files are copied by hand. In this case, the structure had 3 elements (C, N, H), but the Hamiltonian had only 2 elements. The code ran normally with the wrong energy.

**Describe the solution you'd like**
To run a check if all elements in structure are defined in hamiltonian section. (Or at least a warning)

**Describe alternatives you've considered**
An alternative would be to not run things by hand but we are still in early stage testing of many features.. sometimes, by hand is the only solution.

**Additional context**
Add any other context or screenshots about the feature request here.

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