casm.vasp.io.OrbitalOccupation

class casm.vasp.io.OrbitalOccupation(occupation_matrix_a, occupation_matrix_b=None)

Orbital occupation information for a single site. Contains: spin_polarized : bool, whether the orbital occupation is spin-polarized l_quantum_number : int, the l quantum number of the specified orbitals matrices : list, one or two numpy arrays corresponding to the occupation matrices of each spin channel

Initialize occupation from one or two matrices, which can be given as lists of lists or numpy arrays

__init__(occupation_matrix_a, occupation_matrix_b=None)

Initialize occupation from one or two matrices, which can be given as lists of lists or numpy arrays

Methods

__init__(occupation_matrix_a[, ...])	Initialize occupation from one or two matrices, which can be given as lists of lists or numpy arrays
get_occext_string(site_number)	Output a string containing the orbital occupation information using the OCCMATRIX format specified by https://github.com/WatsonGroupTCD/Occupation-matrix-control-in-VASP/blob/master/README.md site_number : int, POSCAR site number to be written
to_vector()	Return a vector of the unrolled occupation matrix/matrices that can be read as a CASM attribute.