psiresp.constraint.SparseGlobalConstraintMatrix

pydantic model psiresp.constraint.SparseGlobalConstraintMatrix[source]
Fields
field coefficient_matrix: scipy.sparse.csr.csr_matrix [Required]
field constant_vector: numpy.ndarray [Required]
field mask: Optional[numpy.ndarray] = None
field n_structure_array: Optional[numpy.ndarray] = None
classmethod from_constraints(surface_constraints, charge_constraints, exclude_hydrogens=True)[source]
Parameters

exclude_hydrogens (bool) –

get_hash()
property charge_difference
property charges