psiresp.charge.ChargeEquivalenceConstraint

pydantic model psiresp.charge.ChargeEquivalenceConstraint

Constrain a group of atoms to each have equivalent charge.

This must contain at least 2 atoms or it doesn’t make sense.

Fields

• atoms (Set[psiresp.molecule.Atom])

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

Atoms involved in the constraint

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={})

Parameters

• n_dim (int) –

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

to_sparse_col_constraint(n_dim, molecule_increments={})

Parameters

• n_dim (int) –

• molecule_increments (Dict[int, int]) –

to_sparse_row_constraint(n_dim, molecule_increments={})

Parameters

• n_dim (int) –

• molecule_increments (Dict[int, int]) –

property charge

property indices

property molecule_set

property molecules