Add support for having ECPs in MM embedding#3172
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sunqm
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Mar 26, 2026
| if mm_mol.atom_symbol(i) in mm_mol._ecp.keys()] | ||
| ecp_atoms = [mm_mol._atom[i] for i in ecp_idx] | ||
| fakemol = gto.Mole(verbose=0) | ||
| fakemol.build( |
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The _ecp setting will be applied to the atoms in mol. This initialization code seems not working for
mol = pyscf.M(atom='C 0 0 0')
mm_mol = mm_mole.create_mm_mol('C 2 2 2', ecp='stuttgart')
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_ecpsetting will be applied to the atoms inmol.
I'll investigate how it works if atom labels coincide between mol and fakemol and make a check to forbid any clashes.
mm_mol = mm_mole.create_mm_mol('C 2 2 2', ecp='stuttgart')
I was restricting input to mm_mol = mm_mole.create_mm_mol('C 2 2 2', ecp={"c": 'stuttgart'}), I should then verify a dict is passed as an argument indeed.
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Please add a few tests for this feature. |
ndolin
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…roneous warnings from creating coreless ECPs (see pyscf#3172), but these can be safely ignored.
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Make possible to add ECP's to MM embedding. Mostly useful, when a total-ion potential (aka TIP) is available. Previously one has to add those TIP's to the actual molecule without basis functions, which made some modules to behave strange and it is not possible to apply X2C, despite there is no electrons at those ECP's.
Implemented by passing
ecpargument tomm_charge, constructing afakemoland addingfakemol.intor_symmetric('ECPscalar')toh1e. At the moment a warningWarning: Basis not found for atom ...is printed, because of thesys.stderr.write('Warning: Basis not found for atom %d %s\n' % (ia, symb))printing even verbose=0. Probably, it could be possible to add a specialfakemol_for_ecp, but that would lead too much line duplication (at least if I do it).Small example is implemented showing possible usage of the feature.