from __future__ import annotations
import sys
import numpy as np
from numpy.typing import NDArray
from typing import Any
from gpaw.tddft.units import au_to_eV, au_to_fs
from ..calculators.dipole import DipoleCalculator
from ..density_matrices.frequency import FrequencyDensityMatrices
from ..density_matrices.base import BaseDensityMatrices, WorkMetadata
from ..density_matrices.time import TimeDensityMatrices, ConvolutionDensityMatrices
from ..voronoi import EmptyVoronoiWeights, VoronoiWeights
from ..utils import Result
from .writer import Writer, ResultsCollector, FrequencyResultsCollector, TimeResultsCollector
[docs]
class DipoleWriter(Writer):
""" Calculate dipole moment contributions, optionally broadened onto
an energy grid as a transition contribution map
Parameters
----------
collector
ResultsCollector object
"""
def __init__(self,
collector: ResultsCollector):
super().__init__(collector)
if isinstance(self.density_matrices, ConvolutionDensityMatrices):
self._ulm_tag = 'Time TCM'
assert len(self.density_matrices.pulses) == 1, 'Only one pulse allowed'
elif isinstance(self.density_matrices, FrequencyDensityMatrices):
self._ulm_tag = 'TCM'
else:
assert isinstance(self.density_matrices, TimeDensityMatrices)
self._ulm_tag = 'Time TCM'
@property
def common_arrays(self) -> dict[str, NDArray[np.float64] | int | float]:
common = super().common_arrays
if self.calc.sigma is not None:
# There is an energy grid
common['sigma'] = self.calc.sigma
common['energy_o'] = np.array(self.calc.energies_occ)
common['energy_u'] = np.array(self.calc.energies_unocc)
if isinstance(self.density_matrices, (ConvolutionDensityMatrices, TimeDensityMatrices)):
common['time_t'] = self.density_matrices.times * 1e-3
else:
assert isinstance(self.density_matrices, FrequencyDensityMatrices)
common['freq_w'] = self.density_matrices.frequencies
common['scale_w'] = 4 * common['freq_w'] / np.pi
if isinstance(self.density_matrices, ConvolutionDensityMatrices):
# Frequency (eV)
pulsefreqs = [pulse.omega0 * au_to_eV for pulse in self.density_matrices.pulses]
# FWHM in time domain (fs)
pulsefwhms = [1 / pulse.sigma * (2 * np.sqrt(2 * np.log(2))) * au_to_fs
for pulse in self.density_matrices.pulses]
common['pulsefreq'] = pulsefreqs[0]
common['pulsefwhm'] = pulsefwhms[0]
return common
[docs]
def fill_ulm(self,
writer,
work: WorkMetadata,
result: Result):
if self.collector.calc_kwargs.get('yield_total_ou', False):
writer.fill(result['dm_ouv'])
[docs]
def write_empty_arrays_ulm(self, writer):
if not self.collector.calc_kwargs.get('yield_total_ou', False):
return
shape_ou = (len(self.calc.energies_occ), len(self.calc.energies_unocc))
if isinstance(self.density_matrices, ConvolutionDensityMatrices):
Nt = len(self.density_matrices.times)
writer.add_array('dm_touv', (Nt, ) + shape_ou + (3, ), dtype=float)
else:
assert isinstance(self.density_matrices, FrequencyDensityMatrices)
Nw = len(self.density_matrices.frequencies)
writer.add_array('dm_wouv', (Nw, ) + shape_ou + (3, ), dtype=float)
[docs]
def calculate_and_save_by_filename(out_fname: str,
**kwargs):
""" Calculate induced dipole moments and transition contribution maps
The file format of the resulting data file is inferred from the file name
Parameters
----------
out_fname
File name of the resulting data file
density_matrices
Collection of density matrices in the time or frequency domain
voronoi
Optional Voronoi weights object. If given, then the dipole contributions
are additonally projected according to the weights.
energies_occ
Energy grid in eV for occupied levels (hole carriers). If given,
hole distributions are computed and saved.
energies_unocc
Energy grid in eV for unoccupied levels (excited electrons). If given,
electron distributions are computed and saved.
sigma
Gaussian broadening width in eV for the broadened distributions.
write_extra
Dictionary of extra key-value pairs to write to the data file
save_matrix
Whether the transition energy distributions should be computed and saved
"""
if out_fname[-4:] == '.npz':
calculate_and_save_npz(out_fname=out_fname, **kwargs)
elif out_fname[-4:] == '.ulm':
calculate_and_save_ulm(out_fname=out_fname, **kwargs)
else:
print(f'output-file must have ending .npz or .ulm, is {out_fname}')
sys.exit(1)
[docs]
def calculate_and_save_ulm(out_fname: str,
density_matrices: BaseDensityMatrices,
voronoi: VoronoiWeights | None,
energies_occ: list[float] | NDArray[np.float64],
energies_unocc: list[float] | NDArray[np.float64],
sigma: float | None = None,
write_extra: dict[str, Any] = dict(),
save_matrix: bool = False):
""" Calculate induced dipole moments and transition contribution maps
Dipole moments and contributions are saved in an ULM file
Parameters
----------
out_fname
File name of the resulting data file
density_matrices
Collection of density matrices in the time or frequency domain
voronoi
Optional Voronoi weights object. If given, then the dipole contributions
are additonally projected according to the weights.
energies_occ
Energy grid in eV for occupied levels (hole carriers). If given,
hole distributions are computed and saved.
energies_unocc
Energy grid in eV for unoccupied levels (excited electrons). If given,
electron distributions are computed and saved.
sigma
Gaussian broadening width in eV for the broadened distributions.
write_extra
Dictionary of extra key-value pairs to write to the data file
save_matrix
Whether the transition energy distributions should be computed and saved
"""
if voronoi is None:
voronoi = EmptyVoronoiWeights()
calc = DipoleCalculator(density_matrices=density_matrices,
voronoi=voronoi,
energies_occ=energies_occ,
energies_unocc=energies_unocc,
sigma=sigma,
)
calc_kwargs = dict(yield_total_ou=save_matrix)
cls = (FrequencyResultsCollector if isinstance(density_matrices, FrequencyDensityMatrices)
else TimeResultsCollector)
writer = DipoleWriter(cls(calc, calc_kwargs, exclude=['dm_ouv']))
writer.calculate_and_save_ulm(out_fname, write_extra=write_extra)
[docs]
def calculate_and_save_npz(out_fname: str,
density_matrices: BaseDensityMatrices,
voronoi: VoronoiWeights | None,
energies_occ: list[float] | NDArray[np.float64],
energies_unocc: list[float] | NDArray[np.float64],
sigma: float | None = None,
write_extra: dict[str, Any] = dict(),
save_matrix: bool = False):
""" Calculate induced dipole moments and transition contribution maps
Dipole moments and contributions are saved in a numpy archive
Parameters
----------
out_fname
File name of the resulting data file
density_matrices
Collection of density matrices in the time or frequency domain
voronoi
Optional Voronoi weights object. If given, then the dipole contributions
are additonally projected according to the weights.
energies_occ
Energy grid in eV for occupied levels (hole carriers). If given,
hole distributions are computed and saved.
energies_unocc
Energy grid in eV for unoccupied levels (excited electrons). If given,
electron distributions are computed and saved.
sigma
Gaussian broadening width in eV for the broadened distributions.
write_extra
Dictionary of extra key-value pairs to write to the data file
save_matrix
Whether the transition energy distributions should be computed and saved
"""
if voronoi is None:
voronoi = EmptyVoronoiWeights()
calc = DipoleCalculator(density_matrices=density_matrices,
voronoi=voronoi,
energies_occ=energies_occ,
energies_unocc=energies_unocc,
sigma=sigma,
)
calc_kwargs = dict(yield_total_ou=save_matrix)
cls = (FrequencyResultsCollector if isinstance(density_matrices, FrequencyDensityMatrices)
else TimeResultsCollector)
writer = DipoleWriter(cls(calc, calc_kwargs))
writer.calculate_and_save_npz(out_fname, write_extra=write_extra)