Index

A

a_G (rhodent.voronoi.VoronoiLCAOWeightCalculator property) add_fake_kpts() (in module rhodent.utils) ArrayIsOnRootRank (class in rhodent.utils)

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

B

broadcast() (rhodent.density_matrices.DensityMatrix class method) broadcast_x() (rhodent.density_matrices.DensityMatrixBuffer method)

broaden_ia2ou() (in module rhodent.utils) broaden_n2e() (in module rhodent.utils) broaden_xn2e() (in module rhodent.utils)

C

C_nM (rhodent.voronoi.VoronoiLCAOReader property) (rhodent.voronoi.VoronoiLCAOWeightCalculator property) (rhodent.voronoi.VoronoiLCAOWeights property) calc (rhodent.calculators.DensityCalculator property) (rhodent.pdos.PDOSCalculator 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.density) (in module rhodent.writers.energy) (in module rhodent.writers.pdos) (in module rhodent.writers.tcm) (in module rhodent.writers.voronoi) calculate_and_save_dat() (in module rhodent.writers.dos) (in module rhodent.writers.pdos) calculate_and_save_LCAO_only_by_filename() (in module rhodent.writers.voronoi) calculate_and_save_npz() (in module rhodent.writers.density) (in module rhodent.writers.energy) (in module rhodent.writers.pdos) (in module rhodent.writers.tcm) (in module rhodent.writers.voronoi) calculate_and_save_npz_LCAO_only() (in module rhodent.writers.voronoi) calculate_and_save_ulm() (in module rhodent.writers.density) (in module rhodent.writers.energy) (in module rhodent.writers.tcm) (in module rhodent.writers.voronoi)

calculate_and_save_ulm_LCAO_only() (in module rhodent.writers.voronoi) calculate_hcdist_and_save_by_filename() (in module rhodent.writers.hcdist) calculate_hcdist_and_save_dat() (in module rhodent.writers.hcdist) calculate_hcdist_and_save_npz() (in module rhodent.writers.hcdist) calculate_hcsweeppulse_and_save_by_filename() (in module rhodent.writers.hcdist) calculate_hcsweeppulse_and_save_dat() (in module rhodent.writers.hcdist) calculate_hcsweeppulse_and_save_npz() (in module rhodent.writers.hcdist) calculate_hcsweeptime_and_save_by_filename() (in module rhodent.writers.hcdist) calculate_hcsweeptime_and_save_dat() (in module rhodent.writers.hcdist) calculate_hcsweeptime_and_save_npz() (in module rhodent.writers.hcdist) calculate_pulserho_and_save() (in module rhodent.writers.pulserho) calculate_weight_nn() (rhodent.voronoi.VoronoiWeightCalculator method) calculate_weight_nn_pblas() (rhodent.voronoi.VoronoiWeightCalculator method) cell_cv (rhodent.calculators.DensityCalculator property) comm (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) concatenate_indices() (in module rhodent.utils) ConvolutionDensityMatricesFromDisk (class in rhodent.density_matrices) ConvolutionDensityMatricesFromFrequency (class in rhodent.density_matrices) ConvolutionDensityMatricesFromWaveFunctions (class in rhodent.density_matrices) copy() (rhodent.density_matrices.DensityMatrix method) (rhodent.density_matrices.DensityMatrixBuffer method) create_pulse() (in module rhodent.utils) 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) 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) detect_repeatrange() (in module rhodent.utils) DipoleCalculator (class in rhodent.calculators) DipoleWriter (class in rhodent.writers.tcm) dist_C_nM (rhodent.voronoi.VoronoiLCAOWeights property)

distribute_a_G() (rhodent.voronoi.VoronoiLCAOWeightCalculator method) 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) dtype (rhodent.density_matrices.DensityMatrixBuffer 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.pdos.PDOSCalculator 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) fill_ulm() (rhodent.writers.density.DensityWriter method) (rhodent.writers.energy.EnergyWriter method) (rhodent.writers.tcm.DipoleWriter method) FrequencyDensityMatricesFromDisk (class in rhodent.density_matrices) FrequencyDensityMatricesFromWaveFunctions (class in rhodent.density_matrices) Function reference Calculators Command line interface Density matrices External reference Partial density of states Utilities Voronoi Writers

G

gather_P_ani (rhodent.voronoi.VoronoiLCAOWeights property) gauss_ij() (in module rhodent.utils) gauss_ij_with_filter() (in module rhodent.utils) gd (rhodent.calculators.DensityCalculator property) gdshape (rhodent.calculators.DensityCalculator property) get_array_filter() (in module rhodent.utils) get_density() (rhodent.calculators.DensityCalculator method)

get_result_keys() (rhodent.calculators.DensityCalculator method) (rhodent.calculators.DipoleCalculator method) (rhodent.calculators.EnergyCalculator method) (rhodent.calculators.HotCarriersCalculator method) gpaw.GPAW (built-in class) gpaw.lcaotddft.ksdecomposition.KohnShamDecomposition (built-in class) gpaw.mpi.Communicator (built-in class)

H

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) (rhodent.pdos.PDOSCalculator method)

imag (rhodent.density_matrices.DensityMatrixBuffer property) imag1 (rhodent.density_matrices.DensityMatrixBuffer property) imag2 (rhodent.density_matrices.DensityMatrixBuffer property)

K

ksd (rhodent.density_matrices.DensityMatrix property)

L

log (rhodent.pdos.PDOSCalculator property)

M

module rhodent.calculators rhodent.cli rhodent.density_matrices rhodent.pdos rhodent.utils rhodent.voronoi rhodent.writers.density rhodent.writers.dos rhodent.writers.energy rhodent.writers.hcdist rhodent.writers.pdos rhodent.writers.pulserho rhodent.writers.tcm rhodent.writers.voronoi

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

N

N_c (rhodent.calculators.DensityCalculator property) narrays (rhodent.density_matrices.DensityMatrixBuffer 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) nproj (rhodent.voronoi.VoronoiLCAOWeights property)

O

occ_filters (rhodent.calculators.DensityCalculator 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.TimeDensityMatricesFromWaveFunctions method) PDOSCalculator (class in rhodent.pdos)

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) redistribute_LCAO_into_block_cyclic_form() (in module rhodent.utils) rho_ia (rhodent.density_matrices.DensityMatrix property) rho_p (rhodent.density_matrices.DensityMatrix property) rhodent.calculators module rhodent.cli module rhodent.density_matrices module rhodent.pdos module rhodent.utils module

rhodent.utils.DistributedArray (built-in class) rhodent.voronoi module rhodent.writers.density module rhodent.writers.dos module rhodent.writers.energy module rhodent.writers.hcdist module rhodent.writers.pdos module rhodent.writers.pulserho module rhodent.writers.tcm module rhodent.writers.voronoi module

S

safe_add() (rhodent.density_matrices.DensityMatrixBuffer method) safe_fill() (in module rhodent.utils) (rhodent.density_matrices.DensityMatrixBuffer method) safe_fill_larger() (in module rhodent.utils) 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.pdos.PDOSCalculator property) store() (rhodent.density_matrices.DensityMatrixBuffer method)

T

TimeDensityMatricesFromWaveFunctions (class in rhodent.density_matrices)

two_communicators() (in module rhodent.utils)

U

unocc_filters (rhodent.calculators.DensityCalculator property)

V

voronoi (rhodent.calculators.DensityCalculator property) (rhodent.pdos.PDOSCalculator 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

work_loop() (rhodent.density_matrices.ConvolutionDensityMatricesFromWaveFunctions method) write_empty_arrays_ulm() (rhodent.writers.density.DensityWriter method) (rhodent.writers.energy.EnergyWriter method) (rhodent.writers.tcm.DipoleWriter method)

X

xshape (rhodent.density_matrices.DensityMatrixBuffer property)

Z

zero_buffers() (rhodent.density_matrices.DensityMatrixBuffer method)

zeros() (rhodent.density_matrices.DensityMatrixBuffer method)