Index

A

a_G() (rhodent.voronoi.VoronoiGrid method) (rhodent.voronoi.VoronoiGridCalculator method) (rhodent.voronoi.VoronoiGridReader method) add_key() (rhodent.utils.result.ResultKeys method) (rhodent.utils.ResultKeys method) AlltoallvTimeDistributor (class in rhodent.density_matrices.distributed.time) amplitude() (rhodent.perturbation.DeltaKick method) (rhodent.perturbation.NoPerturbation method) (rhodent.perturbation.Perturbation method) (rhodent.perturbation.PulsePerturbation method)

atom_projections (rhodent.voronoi.EmptyVoronoiWeights property) (rhodent.voronoi.VoronoiLCAOWeights property) (rhodent.voronoi.VoronoiReader property) (rhodent.voronoi.VoronoiWeightCalculator property) (rhodent.voronoi.VoronoiWeights property)

B

BaseDistributor (class in rhodent.density_matrices.distributed.base) BaseResponse (class in rhodent.response)

BaseWfsReader (class in rhodent.density_matrices.readers.gpaw) broadcast() (rhodent.density_matrices.DensityMatrix class method) broadcast_x() (rhodent.density_matrices.DensityMatrixBuffer method)

C

C_nM (rhodent.voronoi.VoronoiLCAOWeights property) calc (rhodent.calculators.DensityCalculator property) (rhodent.voronoi.VoronoiLCAOWeightCalculator property) (rhodent.voronoi.VoronoiLCAOWeights property) calculate_and_save_npz() (rhodent.writers.writer.Writer method) calculate_and_save_ulm() (rhodent.writers.writer.Writer method) calculate_and_write() (rhodent.calculators.DensityCalculator method) (rhodent.calculators.DipoleCalculator method) (rhodent.calculators.EnergyCalculator method) (rhodent.voronoi.VoronoiLCAOWeightCalculator method) (rhodent.voronoi.VoronoiWeightCalculator method) calculate_data() (rhodent.writers.writer.Writer method) calculate_distributions_and_write() (rhodent.calculators.HotCarriersCalculator method) calculate_dos() (rhodent.dos.DOSCalculator method) calculate_dos_and_write() (rhodent.dos.DOSCalculator method) calculate_pdos_and_write() (rhodent.dos.DOSCalculator method) calculate_pulserho_and_save() (in module rhodent.writers.pulserho) calculate_spectrum_and_write() (rhodent.spectrum.SpectrumCalculator method) calculate_totals_by_pulse_and_write() (rhodent.calculators.HotCarriersCalculator method) calculate_totals_by_time_and_write() (rhodent.calculators.HotCarriersCalculator method) cell_cv (rhodent.calculators.DensityCalculator property)

comm (rhodent.density_matrices.distributed.base.BaseDistributor property) (rhodent.density_matrices.readers.gpaw.BaseWfsReader property) (rhodent.voronoi.VoronoiLCAOWeights property) (rhodent.voronoi.VoronoiWeightCalculator property) (rhodent.voronoi.VoronoiWeights property) common_arrays (rhodent.writers.density.DensityWriter property) (rhodent.writers.energy.EnergyWriter property) (rhodent.writers.hcdist.HotCarriersWriter property) (rhodent.writers.tcm.DipoleWriter property) (rhodent.writers.writer.Writer property) ConvolutionDensityMatricesFromDisk (class in rhodent.density_matrices) ConvolutionDensityMatricesFromFrequency (class in rhodent.density_matrices) ConvolutionDensityMatricesFromWaveFunctions (class in rhodent.density_matrices) ConvolutionDensityMatrixMetadata (class in rhodent.density_matrices.time) copy() (rhodent.density_matrices.DensityMatrix method) (rhodent.density_matrices.DensityMatrixBuffer method) create_out_buffer() (rhodent.density_matrices.distributed.frequency.FourierTransformer method) (rhodent.density_matrices.distributed.pulse.PulseConvolver method) create_result_buffer() (rhodent.density_matrices.distributed.frequency.FourierTransformer method) (rhodent.density_matrices.distributed.pulse.PulseConvolver method) Credits

D

ddP_ia (rhodent.density_matrices.DensityMatrix property) ddP_p (rhodent.density_matrices.DensityMatrix property) ddQ_ia (rhodent.density_matrices.DensityMatrix property) ddQ_p (rhodent.density_matrices.DensityMatrix property) ddrho_ia (rhodent.density_matrices.DensityMatrix property) ddrho_p (rhodent.density_matrices.DensityMatrix property) DeltaKick (class in rhodent.perturbation) DensityCalculator (class in rhodent.calculators) DensityMatrix (class in rhodent.density_matrices) DensityMatrixBuffer (class in rhodent.density_matrices) DensityWriter (class in rhodent.writers.density) derivatives_imag (rhodent.density_matrices.DensityMatrixBuffer property) derivatives_real (rhodent.density_matrices.DensityMatrixBuffer property) dipole_moments (rhodent.spectrum.SpectrumCalculator property) DipoleCalculator (class in rhodent.calculators) DipoleWriter (class in rhodent.writers.tcm)

dist_buffer (rhodent.density_matrices.distributed.frequency.FourierTransformer property) (rhodent.density_matrices.distributed.pulse.PulseConvolver property) DOS DOSCalculator (class in rhodent.dos) dP_ia (rhodent.density_matrices.DensityMatrix property) dP_p (rhodent.density_matrices.DensityMatrix property) dQ_ia (rhodent.density_matrices.DensityMatrix property) dQ_p (rhodent.density_matrices.DensityMatrix property) drho_ia (rhodent.density_matrices.DensityMatrix property) drho_p (rhodent.density_matrices.DensityMatrix property) dS_aii (rhodent.voronoi.VoronoiLCAOWeights property) dt (rhodent.density_matrices.readers.gpaw.BaseWfsReader property) dtype (rhodent.density_matrices.DensityMatrixBuffer property) (rhodent.density_matrices.distributed.base.BaseDistributor property) (rhodent.density_matrices.distributed.frequency.FourierTransformer property) (rhodent.density_matrices.distributed.pulse.PulseConvolver property) (rhodent.density_matrices.distributed.time.TimeDistributor property)

E

EmptyVoronoiWeights (class in rhodent.voronoi) energies (rhodent.dos.DOSCalculator property)

EnergyCalculator (class in rhodent.calculators) EnergyWriter (class in rhodent.writers.energy) ensure_contiguous_buffers() (rhodent.density_matrices.DensityMatrixBuffer method)

F

f_ia (rhodent.density_matrices.DensityMatrix property) f_p (rhodent.density_matrices.DensityMatrix property) f_skn (rhodent.density_matrices.readers.gpaw.LCAORhoWfsReader property) (rhodent.density_matrices.readers.gpaw.WfsReader property) FFT fill_ulm() (rhodent.writers.density.DensityWriter method) (rhodent.writers.energy.EnergyWriter method) (rhodent.writers.tcm.DipoleWriter method) (rhodent.writers.writer.Writer method) format_key() (rhodent.writers.writer.ResultsCollector method) fourier() (rhodent.perturbation.DeltaKick method) (rhodent.perturbation.NoPerturbation method) (rhodent.perturbation.Perturbation method) (rhodent.perturbation.PulsePerturbation method) FourierTransformer (class in rhodent.density_matrices.distributed.frequency) freq (rhodent.density_matrices.frequency.FrequencyDensityMatrixMetadata property) frequencies() (rhodent.perturbation.Perturbation method) FrequencyDensityMatricesFromDisk (class in rhodent.density_matrices) FrequencyDensityMatricesFromWaveFunctions (class in rhodent.density_matrices) FrequencyDensityMatrixMetadata (class in rhodent.density_matrices.frequency)

FrequencyResultsCollector (class in rhodent.writers.writer) from_calc() (rhodent.dos.DOSCalculator class method) from_gpw() (rhodent.dos.DOSCalculator class method) (rhodent.voronoi.VoronoiWeightCalculator class method) from_ksd() (rhodent.density_matrices.distributed.base.RhoParameters class method) from_lcao_file() (rhodent.voronoi.VoronoiWeightCalculator class method) from_parameters() (rhodent.density_matrices.distributed.base.BaseDistributor class method) from_reader() (rhodent.density_matrices.distributed.base.BaseDistributor class method) (rhodent.density_matrices.distributed.frequency.FourierTransformer class method) (rhodent.density_matrices.distributed.pulse.PulseConvolver class method) (rhodent.density_matrices.distributed.time.TimeDistributor class method) full_nnshape (rhodent.density_matrices.distributed.base.RhoParameters property) Function reference Calculators Density matrices External reference Perturbation Response Utilities Voronoi Writers

G

gd (rhodent.calculators.DensityCalculator property) gdshape (rhodent.calculators.DensityCalculator property) get_density() (rhodent.calculators.DensityCalculator method) get_dipole_strength_function() (rhodent.spectrum.SpectrumCalculator method) get_dynamic_polarizability() (rhodent.spectrum.SpectrumCalculator method) get_result_keys() (rhodent.calculators.DensityCalculator method) (rhodent.calculators.DipoleCalculator method) (rhodent.calculators.EnergyCalculator method) (rhodent.calculators.HotCarriersCalculator method)

get_total_size() (rhodent.utils.memory.MemoryEntry method) global_indices (rhodent.density_matrices.frequency.FrequencyDensityMatrixMetadata property) (rhodent.density_matrices.time.ConvolutionDensityMatrixMetadata property) gpaw.GPAW (built-in class) gpaw.lcaotddft.ksdecomposition.KohnShamDecomposition (built-in class) gpaw.mpi.Communicator (built-in class) grand_total (rhodent.utils.memory.MemoryEstimate property)

H

HasMemoryEstimate (class in rhodent.utils.memory)

HotCarriersCalculator (class in rhodent.calculators) HotCarriersWriter (class in rhodent.writers.hcdist)

I

icalculate() (rhodent.calculators.DensityCalculator method) (rhodent.calculators.DipoleCalculator method) (rhodent.calculators.EnergyCalculator method) (rhodent.calculators.HotCarriersCalculator method) icalculate_kwargs (rhodent.writers.writer.Writer property) icalculate_pdos() (rhodent.dos.DOSCalculator method) IFFT imag (rhodent.density_matrices.DensityMatrixBuffer property)

imag1 (rhodent.density_matrices.DensityMatrixBuffer property) imag2 (rhodent.density_matrices.DensityMatrixBuffer property) iread() (rhodent.density_matrices.readers.gpaw.BaseWfsReader method) (rhodent.density_matrices.readers.gpaw.KohnShamRhoWfsReader method) (rhodent.density_matrices.readers.gpaw.LCAORhoWfsReader method) (rhodent.density_matrices.readers.gpaw.WfsReader method) iterate_density_matrices_in_frequency() (rhodent.response.BaseResponse method) iterate_density_matrices_in_time() (rhodent.response.BaseResponse method) iterate_indices() (rhodent.density_matrices.distributed.base.RhoParameters method)

K

k (rhodent.density_matrices.distributed.base.RhoIndices attribute) KohnShamRhoWfsReader (class in rhodent.density_matrices.readers.gpaw) ksd (rhodent.density_matrices.DensityMatrix property) (rhodent.density_matrices.distributed.base.BaseDistributor property) (rhodent.density_matrices.readers.gpaw.KohnShamRhoWfsReader property) (rhodent.response.BaseResponse property)

L

LCAORhoWfsReader (class in rhodent.density_matrices.readers.gpaw) log (rhodent.density_matrices.distributed.base.BaseDistributor property) (rhodent.density_matrices.readers.gpaw.BaseWfsReader property) (rhodent.dos.DOSCalculator property) (rhodent.voronoi.VoronoiWeights property)

log() (rhodent.utils.Logger method) log_parallel() (rhodent.voronoi.VoronoiLCAOWeights method) Logger (class in rhodent.utils)

M

maxnchunks (rhodent.density_matrices.distributed.base.BaseDistributor property) maxntimes (rhodent.density_matrices.distributed.base.BaseDistributor property) MemoryEntry (class in rhodent.utils.memory) MemoryEstimate (class in rhodent.utils.memory) module rhodent.calculators rhodent.density_matrices rhodent.density_matrices.distributed.base rhodent.density_matrices.distributed.frequency rhodent.density_matrices.distributed.pulse rhodent.density_matrices.distributed.time rhodent.density_matrices.readers.gpaw rhodent.dos rhodent.perturbation rhodent.response rhodent.spectrum rhodent.utils rhodent.utils.env rhodent.utils.memory rhodent.utils.result rhodent.voronoi rhodent.writers.density rhodent.writers.dos rhodent.writers.energy rhodent.writers.hcdist rhodent.writers.pulserho rhodent.writers.tcm rhodent.writers.writer

myt (rhodent.density_matrices.ConvolutionDensityMatricesFromWaveFunctions property) myw (rhodent.density_matrices.FrequencyDensityMatricesFromWaveFunctions property)

N

n1 (rhodent.density_matrices.distributed.base.RhoIndices attribute) n1max (rhodent.density_matrices.distributed.base.RhoParameters attribute) n1min (rhodent.density_matrices.distributed.base.RhoParameters attribute) n1size (rhodent.density_matrices.distributed.base.RhoParameters property) n2 (rhodent.density_matrices.distributed.base.RhoIndices attribute) n2max (rhodent.density_matrices.distributed.base.RhoParameters attribute) n2min (rhodent.density_matrices.distributed.base.RhoParameters attribute) n2size (rhodent.density_matrices.distributed.base.RhoParameters property) N_c (rhodent.calculators.DensityCalculator property) narrays (rhodent.density_matrices.DensityMatrixBuffer property) new() (rhodent.density_matrices.DensityMatrixBuffer method) niters (rhodent.density_matrices.distributed.base.BaseDistributor property) nk (rhodent.density_matrices.distributed.base.RhoParameters attribute) nlocalt (rhodent.density_matrices.distributed.pulse.PulseConvolver property) nM (rhodent.voronoi.VoronoiLCAOReader property) (rhodent.voronoi.VoronoiLCAOWeightCalculator property) (rhodent.voronoi.VoronoiLCAOWeights property) nn (rhodent.voronoi.EmptyVoronoiWeights property) (rhodent.voronoi.VoronoiLCAOReader property) (rhodent.voronoi.VoronoiLCAOWeightCalculator property) (rhodent.voronoi.VoronoiLCAOWeights property) (rhodent.voronoi.VoronoiReader property) (rhodent.voronoi.VoronoiWeightCalculator property) (rhodent.voronoi.VoronoiWeights property)

nnshape (rhodent.density_matrices.DensityMatrixBuffer property) (rhodent.density_matrices.distributed.base.RhoParameters property) nnshape() (rhodent.density_matrices.readers.gpaw.BaseWfsReader method) (rhodent.density_matrices.readers.gpaw.KohnShamRhoWfsReader method) (rhodent.density_matrices.readers.gpaw.LCAORhoWfsReader method) (rhodent.density_matrices.readers.gpaw.WfsReader method) NoPerturbation (class in rhodent.perturbation) normalize_frequency_response() (rhodent.perturbation.DeltaKick method) (rhodent.perturbation.NoPerturbation method) (rhodent.perturbation.Perturbation method) (rhodent.perturbation.PulsePerturbation method) normalize_time_response() (rhodent.perturbation.DeltaKick method) (rhodent.perturbation.Perturbation method) nproj (rhodent.voronoi.VoronoiLCAOWeights property) (rhodent.voronoi.VoronoiWeights property) nranks_result (rhodent.density_matrices.distributed.frequency.FourierTransformer property) (rhodent.density_matrices.distributed.pulse.PulseConvolver property) ns (rhodent.density_matrices.distributed.base.RhoParameters attribute) nt (rhodent.density_matrices.distributed.pulse.PulseConvolver property) (rhodent.density_matrices.readers.gpaw.BaseWfsReader property)

O

occ_filters (rhodent.calculators.DensityCalculator property)

oscillator_strength_prefactor (rhodent.calculators.DipoleCalculator property)

P

P_ani (rhodent.voronoi.VoronoiLCAOWeights property) P_ia (rhodent.density_matrices.DensityMatrix property) P_p (rhodent.density_matrices.DensityMatrix property) parallel_prepare() (rhodent.density_matrices.ConvolutionDensityMatricesFromWaveFunctions method) (rhodent.density_matrices.FrequencyDensityMatricesFromWaveFunctions method) (rhodent.density_matrices.readers.gpaw.KohnShamRhoWfsReader method) (rhodent.density_matrices.TimeDensityMatricesFromWaveFunctions method) PDOS Perturbation (class in rhodent.perturbation) perturbation (rhodent.response.BaseResponse property) (rhodent.spectrum.SpectrumCalculator property)

proj_as_dict_on_master() (in module rhodent.voronoi) proxy_C_nM() (in module rhodent.density_matrices.readers.gpaw) proxy_coefficients() (in module rhodent.density_matrices.readers.gpaw) proxy_occupations() (in module rhodent.density_matrices.readers.gpaw) pulse (rhodent.density_matrices.time.ConvolutionDensityMatrixMetadata property) PulseConvolutionAverageResultsCollector (class in rhodent.writers.writer) PulseConvolutionResultsCollector (class in rhodent.writers.writer) PulseConvolver (class in rhodent.density_matrices.distributed.pulse) PulsePerturbation (class in rhodent.perturbation)

Q

Q_ia (rhodent.density_matrices.DensityMatrix property)

Q_p (rhodent.density_matrices.DensityMatrix property)

R

rank (rhodent.density_matrices.DensityMatrix property) real (rhodent.density_matrices.DensityMatrixBuffer property) real1 (rhodent.density_matrices.DensityMatrixBuffer property) real2 (rhodent.density_matrices.DensityMatrixBuffer property) recv_arrays() (rhodent.density_matrices.DensityMatrixBuffer method) redistribute() (rhodent.density_matrices.DensityMatrixBuffer method) (rhodent.density_matrices.distributed.frequency.FourierTransformer method) (rhodent.density_matrices.distributed.pulse.PulseConvolver method) reim (rhodent.density_matrices.frequency.FrequencyDensityMatrixMetadata property) ResponseFromDensityMatrices (class in rhodent.response) ResponseFromFourierTransform (class in rhodent.response) ResponseFromWaveFunctions (class in rhodent.response) Result (class in rhodent.utils) (class in rhodent.utils.result) result_on_ranks (rhodent.density_matrices.distributed.frequency.FourierTransformer property) (rhodent.density_matrices.distributed.pulse.PulseConvolver property) ResultKeys (class in rhodent.utils) (class in rhodent.utils.result) ResultsCollector (class in rhodent.writers.writer) rho_ia (rhodent.density_matrices.DensityMatrix property) rho_p (rhodent.density_matrices.DensityMatrix property) rhodent.calculators module rhodent.density_matrices module rhodent.density_matrices.distributed.base module rhodent.density_matrices.distributed.frequency module rhodent.density_matrices.distributed.pulse module rhodent.density_matrices.distributed.time module rhodent.density_matrices.readers.gpaw module rhodent.dos module

rhodent.perturbation module rhodent.response module rhodent.spectrum module rhodent.typing.DistributedArray (built-in class) rhodent.utils module rhodent.utils.env module rhodent.utils.memory module rhodent.utils.result module rhodent.voronoi module rhodent.writers.density module rhodent.writers.dos module rhodent.writers.energy module rhodent.writers.hcdist module rhodent.writers.pulserho module rhodent.writers.tcm module rhodent.writers.writer module rhodent_getenv() (in module rhodent.utils.env) RhoIndices (class in rhodent.density_matrices.distributed.base) RhoParameters (class in rhodent.density_matrices.distributed.base) root (rhodent.voronoi.VoronoiLCAOWeights property) (rhodent.voronoi.VoronoiWeights property)

S

s (rhodent.density_matrices.distributed.base.RhoIndices attribute) safe_add() (rhodent.density_matrices.DensityMatrixBuffer method) safe_fill() (rhodent.density_matrices.DensityMatrixBuffer method) saved_fields (rhodent.voronoi.EmptyVoronoiWeights property) (rhodent.voronoi.VoronoiLCAOReader property) (rhodent.voronoi.VoronoiLCAOWeightCalculator property) (rhodent.voronoi.VoronoiLCAOWeights property) (rhodent.voronoi.VoronoiReader property) (rhodent.voronoi.VoronoiWeightCalculator property) (rhodent.voronoi.VoronoiWeights property)

send_arrays() (rhodent.density_matrices.DensityMatrixBuffer method) shape (rhodent.density_matrices.DensityMatrixBuffer property) sigma (rhodent.dos.DOSCalculator property) SpectrumCalculator (class in rhodent.spectrum) startup_message() (rhodent.utils.Logger method) store() (rhodent.density_matrices.DensityMatrixBuffer method) striden1 (rhodent.density_matrices.distributed.base.RhoParameters attribute) striden2 (rhodent.density_matrices.distributed.base.RhoParameters attribute)

T

TDDFT time (rhodent.density_matrices.time.ConvolutionDensityMatrixMetadata property) time_t (rhodent.density_matrices.distributed.pulse.PulseConvolver property) (rhodent.density_matrices.readers.gpaw.BaseWfsReader property)

TimeAverageResultsCollector (class in rhodent.writers.writer) TimeDensityMatricesFromWaveFunctions (class in rhodent.density_matrices) TimeDistributor (class in rhodent.density_matrices.distributed.time) TimeResultsCollector (class in rhodent.writers.writer) times (rhodent.spectrum.SpectrumCalculator property)

U

unocc_filters (rhodent.calculators.DensityCalculator property)

upscaling (rhodent.density_matrices.distributed.pulse.PulseConvolver property)

V

voronoi (rhodent.dos.DOSCalculator property) VoronoiGrid (class in rhodent.voronoi) VoronoiGridCalculator (class in rhodent.voronoi) VoronoiGridReader (class in rhodent.voronoi) VoronoiLCAOReader (class in rhodent.voronoi)

VoronoiLCAOWeightCalculator (class in rhodent.voronoi) VoronoiLCAOWeights (class in rhodent.voronoi) VoronoiReader (class in rhodent.voronoi) VoronoiWeightCalculator (class in rhodent.voronoi) VoronoiWeights (class in rhodent.voronoi)

W

WfsReader (class in rhodent.density_matrices.readers.gpaw) work_loop() (rhodent.density_matrices.ConvolutionDensityMatricesFromWaveFunctions method) (rhodent.density_matrices.distributed.base.BaseDistributor method) (rhodent.density_matrices.readers.gpaw.BaseWfsReader method) work_loop_by_ranks() (rhodent.density_matrices.distributed.base.BaseDistributor method) write() (rhodent.voronoi.VoronoiGrid method) write_density() (in module rhodent.writers.density)

write_density_of_states() (in module rhodent.writers.dos) write_empty_arrays_ulm() (rhodent.writers.density.DensityWriter method) (rhodent.writers.energy.EnergyWriter method) (rhodent.writers.tcm.DipoleWriter method) (rhodent.writers.writer.Writer method) write_partial_density_of_states() (in module rhodent.writers.dos) Writer (class in rhodent.writers.writer)

X

xshape (rhodent.density_matrices.DensityMatrixBuffer property) (rhodent.density_matrices.distributed.base.BaseDistributor property) (rhodent.density_matrices.distributed.frequency.FourierTransformer property) (rhodent.density_matrices.distributed.pulse.PulseConvolver property) (rhodent.density_matrices.distributed.time.TimeDistributor property)

Y

yield_im (rhodent.density_matrices.distributed.base.BaseDistributor property) (rhodent.density_matrices.readers.gpaw.BaseWfsReader property)

yield_re (rhodent.density_matrices.distributed.base.BaseDistributor property) (rhodent.density_matrices.readers.gpaw.BaseWfsReader property)

Z

zero_buffers() (rhodent.density_matrices.DensityMatrixBuffer method)

zeros() (rhodent.density_matrices.DensityMatrixBuffer method)