Index

A

a_G (rhodent.voronoi.VoronoiLCAOWeightCalculator property) 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.VoronoiLCAOReader property) (rhodent.voronoi.VoronoiLCAOWeightCalculator property) (rhodent.voronoi.VoronoiLCAOWeights property) calc (rhodent.calculators.DensityCalculator property) (rhodent.voronoi.VoronoiLCAOWeightCalculator property) (rhodent.voronoi.VoronoiLCAOWeights property) calc_correction() (in module rhodent.voronoi) calc_vt_MM() (in module rhodent.voronoi) calc_vt_nn() (in module rhodent.voronoi) calc_vt_nn_pblas() (in module rhodent.voronoi) calculate_a_g() (in module rhodent.voronoi) calculate_and_save_by_filename() (in module rhodent.writers.voronoi) calculate_and_save_LCAO_only_by_filename() (in module rhodent.writers.voronoi) calculate_and_save_npz() (in module rhodent.writers.voronoi) (rhodent.writers.writer.Writer method) calculate_and_save_npz_LCAO_only() (in module rhodent.writers.voronoi) calculate_and_save_ulm() (in module rhodent.writers.voronoi) (rhodent.writers.writer.Writer method) calculate_and_save_ulm_LCAO_only() (in module rhodent.writers.voronoi) calculate_and_write() (rhodent.calculators.DensityCalculator method) (rhodent.calculators.DipoleCalculator method) (rhodent.calculators.EnergyCalculator 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) calculate_weight_nn() (rhodent.voronoi.VoronoiWeightCalculator method) calculate_weight_nn_pblas() (rhodent.voronoi.VoronoiWeightCalculator 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) dist_C_nM (rhodent.voronoi.VoronoiLCAOWeights property) distribute_a_G() (rhodent.voronoi.VoronoiLCAOWeightCalculator method) 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) (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)

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) from_ksd() (rhodent.density_matrices.distributed.base.RhoParameters 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

gather_P_ani (rhodent.voronoi.VoronoiLCAOWeights property) 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.voronoi 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.VoronoiLCAOReader property) (rhodent.voronoi.VoronoiLCAOWeightCalculator property) (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) 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.voronoi 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)

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) 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_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)