Source code for gpaw.utilities.dipole

"""Calculate dipole matrix elements."""
from __future__ import annotations
import numpy as np
from ase.units import Bohr
from gpaw.new.ase_interface import ASECalculator, GPAW
from gpaw.typing import Array3D, Vector


[docs]def dipole_matrix_elements(*args, **kwargs): """Deprecated. Use ``gpaw.new.pwfd.wave_functions.PWFDWaveFunctions.dipole_matrix_elements`` instead. """ raise DeprecationWarning
[docs]def dipole_matrix_elements_from_calc(calc: ASECalculator, n1: int, n2: int, center: Vector = None ) -> list[Array3D]: """Calculate dipole matrix-elements (units: eÅ). Parameters ---------- n1, n2: Band range. center: Center of molecule in Å. Defaults to center of cell. """ ibzwfs = calc.calculation.state.ibzwfs assert ibzwfs.ibz.bz.gamma_only if center is not None: center = np.asarray(center) / Bohr wfs_s = ibzwfs.wfs_qs[0] d_snnv = [] for wfs in wfs_s: if calc.params.mode['name'] == 'lcao': basis = calc.calculation.scf_loop.hamiltonian.basis grid = calc.calculation.state.density.nt_sR.desc wfs = wfs.to_uniform_grid_wave_functions(grid, basis) wfs = wfs.collect(n1, n2) if wfs is not None: d_nnv = wfs.dipole_matrix_elements(center) * Bohr else: d_nnv = np.empty((n2 - n1, n2 - n1, 3)) calc.params.parallel['world'].broadcast(d_nnv, 0) d_snnv.append(d_nnv) return d_snnv
def main(argv: list[str] = None) -> None: import argparse parser = argparse.ArgumentParser( prog='python3 -m gpaw.utilities.dipole', description='Calculate dipole matrix elements. Units: eÅ.') add = parser.add_argument add('file', metavar='input-file', help='GPW-file with wave functions.') add('-n', '--band-range', nargs=2, type=int, default=[0, 0], metavar=('n1', 'n2'), help='Include bands: n1 <= n < n2.') add('-c', '--center', metavar='x,y,z', help='Center of charge distribution. Default is middle of unit ' 'cell.') args = parser.parse_intermixed_args(argv) calc = GPAW(args.file) n1, n2 = args.band_range nbands = calc.get_number_of_bands() n2 = n2 or n2 + nbands if args.center: center = [float(x) for x in args.center.split(',')] else: center = None # center of cell d_snnv = dipole_matrix_elements_from_calc(calc, n1, n2, center) if calc.params.parallel['world'].rank > 0: return print('Number of bands:', nbands) print('Number of valence electrons:', calc.get_number_of_electrons()) print('Units: eÅ') print() for spin, d_nnv in enumerate(d_snnv): print(f'Spin={spin}') for direction, d_nn in zip('xyz', d_nnv.T): print(f' <{direction}>', ''.join(f'{n:8}' for n in range(n1, n2))) for n in range(n1, n2): print(f'{n:4}', ''.join(f'{d:8.3f}' for d in d_nn[n - n1])) if __name__ == '__main__': main()