- pydantic model psiresp.charge.ChargeConstraintOptions
Options for setting charge constraints and charge equivalence constraints.
- field symmetric_methylenes: bool = True
Whether to constrain methylene hydrogens around a carbon to equivalent charge
- field symmetric_methyls: bool = True
Whether to constrain methyl hydrogens around an sp3 carbon to equivalent charge
- add_charge_equivalence_constraint_for_molecule(molecule, indices=)
- add_charge_sum_constraint(charge, atoms=)
- add_charge_sum_constraint_for_molecule(molecule, charge=0, indices=)
Clean the ChargeEquivalence constraints.
Join charge equivalence constraints with overlapping atoms
2. Remove atoms from charge equivalences if they are constrained to different charges, and remove charge equivalence constraints if all atoms are constrained to the same charge (so it is redundant)
- property n_constraints