psiresp.charge.ChargeSumConstraint

pydantic model psiresp.charge.ChargeSumConstraint

Constrain a group of atoms to a specified charge.

If this constraint is applied, then the sum of the partial atomic charges of the specified atoms must sum to the given charge.

Fields

• charge (float)

field charge: float = 0

Specified charge

to_row_constraint(n_dim, molecule_increments={})

Parameters

• n_dim (int) –

• molecule_increments (Dict[psiresp.molecule.Molecule, int]) –