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