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.
- field atoms: Set[psiresp.molecule.Atom] [Required]
Atoms involved in the constraint
- classmethod from_molecule(molecule, indices=[], **kwargs)
- get_hash()
- to_row_constraint(n_dim, molecule_increments={})[source]
- Parameters
n_dim (int) –
molecule_increments (Dict[psiresp.molecule.Molecule, int]) –
- to_sparse_col_constraint(n_dim, molecule_increments={})
- to_sparse_row_constraint(n_dim, molecule_increments={})
- property indices
- property molecule_set
- property molecules