Fix gtoval used in OBDM sample_onebody()#494
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lkwagner merged 3 commits intoWagnerGroup:masterfrom Dec 5, 2025
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…asis (spherical or Cartesian) specified in the mol object
lkwagner
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Nov 20, 2025
pyqmc/observables/obdm.py
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| """ | ||
| n = configs.configs.shape[0] | ||
| if orbitals._mol.cart: | ||
| if type(orbitals) == pyqmc.wf.orbitals.MoleculeOrbitalEvaluator: |
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This is a very fragile fix. If we ever use different orbital types or change anything, this will break. Instead you need to have another parameter that tells it about the gtoval parameter.
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Thanks--unfortunately the use of private variables and |
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I've made |
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OBDM
sample_onebody()now callseval_gto()withgtovalaccording to the basis (spherical or Cartesian) specified in themolobject.