psiresp.charge.ChargeSumConstraint

pydantic model psiresp.charge.ChargeSumConstraint[source]

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
field atoms: Set[psiresp.molecule.Atom] [Required]

Atoms involved in the constraint

field charge: float = 0

Specified charge

classmethod from_molecule(molecule, indices=[], **kwargs)
get_atom_indices(molecule_increments={})
Parameters

molecule_increments (Dict[int, int]) –

get_hash()
to_row_constraint(n_dim, molecule_increments={})[source]
Parameters
to_sparse_col_constraint(n_dim, molecule_increments={})
Parameters
to_sparse_row_constraint(n_dim, molecule_increments={})
Parameters
property indices
property molecule_set
property molecules