psiresp.constraint.SparseGlobalConstraintMatrix

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

exclude_hydrogens (bool) –

get_hash()
property charge_difference
property charges