graph2mat.core.data.matrices.physics.density_matrix

Functions

get_atomic_DM(atom)

Gets the block corresponding to the atomic density matrix.

Classes

DensityMatrix(block_dict, nsc, orbital_count)

class graph2mat.core.data.matrices.physics.density_matrix.DensityMatrix(block_dict: 'Dict[Tuple[int, int, int], np.ndarray]', nsc: 'np.ndarray', orbital_count: 'OrbitalCount')[source]

Bases: OrbitalMatrix

__init__(block_dict: Dict[Tuple[int, int, int], np.ndarray], nsc: np.ndarray, orbital_count: OrbitalCount) → None

get_atomic_matrices(z_table: AtomicTableWithEdges)[source]

graph2mat.core.data.matrices.physics.density_matrix.get_atomic_DM(atom: Atom) → ndarray[source]

Gets the block corresponding to the atomic density matrix.

Parameters:: atom (sisl.Atom) – The Atom object from which the density block is desired. It must contain the basis orbitals, with the initial occupation for each of them. This is how they come if you have read the basis from a SIESTA calculation or from an .ion file.
Returns:: Square matrix encoding the isolated atom density matrix.
Return type:: np.ndarray of shape atom.no x atom.no