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QMCPACK / qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
http://www.qmcpack.org
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Discrepancy between elements in structure and in the hamiltonian section do not cause an abort #4934

Open anbenali opened 6 months ago

anbenali commented 6 months ago

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.

prckent commented 6 months ago

This is a good point and would be a nice to have quality of life upgrade.

Any thoughts on where to implement it? Due to the flexibility in the input it seems that maybe we should do this kind of sanity check at the start of each driver?

ye-luo commented 5 months ago

Isn't that you run all electron for the unspecified element? I will call it a feature instead of a bug and you catch it when you see a significantly shifted energy.

prckent commented 5 months ago

I call it a bug since nearly all of the time this is not going to be the desired behavior.