from __future__ import annotations
import numpy as np
from numpy.typing import NDArray
from ..density_matrices.frequency import FrequencyDensityMatrices
from ..density_matrices.base import WorkMetadata
from ..density_matrices.time import ConvolutionDensityMatrices
from ..utils import Result, get_gaussian_pulse_values
from .writer import ResultsCollector, Writer
[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,
only_one_pulse: bool):
super().__init__(collector)
self.only_one_pulse = only_one_pulse
if only_one_pulse:
if isinstance(self.density_matrices, ConvolutionDensityMatrices):
assert len(self.density_matrices.pulses) == 1, 'Only one pulse allowed'
else:
if isinstance(self.density_matrices, ConvolutionDensityMatrices):
self._ulm_tag = 'Time TCM'
else:
assert isinstance(self.density_matrices, FrequencyDensityMatrices)
self._ulm_tag = 'TCM'
@property
def common_arrays(self) -> dict[str, NDArray[np.float64] | NDArray[np.int64] | int | float]:
from ..calculators import DipoleCalculator
assert isinstance(self.calc, DipoleCalculator)
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):
common['time_t'] = self.density_matrices.times * 1e-3
else:
assert isinstance(self.density_matrices, FrequencyDensityMatrices)
common['freq_w'] = self.density_matrices.frequencies
common['frequency_broadening'] = self.density_matrices.frequency_broadening
common['osc_prefactor_w'] = self.calc.oscillator_strength_prefactor
if isinstance(self.density_matrices, ConvolutionDensityMatrices):
# If pulses are Gaussian pulses, then get dictionaries of 'pulsefreq' and 'pulsefwhm'
pulsedicts = [get_gaussian_pulse_values(pulse) for pulse in self.density_matrices.pulses]
try:
pulsefreqs = [d['pulsefreq'] for d in pulsedicts]
pulsefwhms = [d['pulsefwhm'] for d in pulsedicts]
if self.only_one_pulse:
common['pulsefreq'] = pulsefreqs[0]
common['pulsefwhm'] = pulsefwhms[0]
else:
common['pulsefreq_p'] = np.array(pulsefreqs)
common['pulsefwhm_p'] = np.array(pulsefwhms)
except KeyError:
# Not GaussianPulses
pass
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)
# Real dipole
writer.add_array('dm_touv', (Nt, ) + shape_ou + (3, ), dtype=float)
else:
assert isinstance(self.density_matrices, FrequencyDensityMatrices)
Nw = len(self.density_matrices.frequencies)
# Complex polarizability
writer.add_array('dm_wouv', (Nw, ) + shape_ou + (3, ), dtype=complex)