RESP calculations - mol.atom_charges() seems to be causing the problem.
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Description
for gpu4pyscf/pop/esp.py
It looks like you used mol.atom_charges() to get the atomic number in that code.
However, when using ECP, the value obtained through mol.atom_charges() is not the same as the atomic number.
I wonder if this is intentional or just an error. I think this potentially holds the possibility that the function will return the wrong value.
+) Additionally, in esp.py, you imported pyscf.data.radii, but I wonder if you defined it newly and used it, rather than importing radii.VDW as R_VDW and modifying it slightly (R_VDW[0]).
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Research direction
Start by reading gpu4pyscf/pop/esp.py and trace the RESP calculation's use of mol.atom_charges() with ECP. Inspect how pyscf.data.radii is imported and used, then verify the reported calculation uses the intended atomic-number and radius values; done means the ECP case no longer risks incorrect RESP results and the radius handling is resolved.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Bug
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 43/100