Index

_

_DataSetView (class in iodata) _EIG (class in calculator)

_MSCALCULATOR (class in calculator) _PED (class in calculator)

A

add_columns() (iodata.DataSet method) add_dset() (iodata.Data method) add_parameter() (iodata.DataSet method) add_parameters() (parameters.BaseParameters method)

add_row() (iodata.DataSet method) add_view() (iodata.DataSet method) AL_KALPHA (misc.XRaySource attribute) assert_message() (parameters.Parameter method)

B

BaseParameters (class in parameters) bind_angular_acceptance() (parameters.DetectorParameters method) bind_average_sampling() (parameters.DetectorParameters method) bind_basis_functions() (parameters.CalculationParameters method) bind_charge_relaxation() (parameters.MuffintinParameters method) bind_cutoff_factor() (parameters.CalculationParameters method) bind_debye_temperature() (parameters.CalculationParameters method) bind_dichroism() (parameters.GlobalParameters method) bind_distance() (parameters.CalculationParameters method) bind_energy() (parameters.SourceParameters method) bind_exchange_correlation() (parameters.TMatrixParameters method) bind_final_state() (parameters.PEDParameters method) bind_function() (parameters.CompCurveGeneralParameters method) bind_hydrogen_radius() (parameters.MuffintinParameters method) bind_imaginery_part() (parameters.TMatrixParameters method) bind_integrals() (parameters.CalculationParameters method) bind_interstitial_potential() (parameters.MuffintinParameters method) bind_ionicity() (parameters.MuffintinParameters method) bind_kernel_matrix_spectrum() (parameters.EIGParameters method) bind_kinetic_energy() (parameters.ScanParameters method) bind_level() (parameters.EIGParameters method) (parameters.PEDParameters method) bind_lmax_mode() (parameters.TMatrixParameters method) bind_lmaxt() (parameters.TMatrixParameters method) bind_max_tl() (parameters.TMatrixParameters method) bind_mean_free_path() (parameters.CalculationParameters method) bind_method() (parameters.EIGParameters method)

bind_normalization() (parameters.CompCurveGeneralParameters method) bind_off_cone_events() (parameters.CalculationParameters method) bind_path_filtering() (parameters.CalculationParameters method) bind_phi() (parameters.ScanParameters method) (parameters.SourceParameters method) bind_potential() (parameters.TMatrixParameters method) bind_potential_file() (parameters.TMatrixParameters method) bind_RA_cutoff() (parameters.CalculationParameters method) bind_RA_cutoff_damping() (parameters.CalculationParameters method) bind_radius_overlapping() (parameters.MuffintinParameters method) bind_relativistic_mode() (parameters.MuffintinParameters method) bind_renormalization_mode() (parameters.CalculationParameters method) bind_renormalization_omega() (parameters.CalculationParameters method) bind_rescale() (parameters.CompCurveGeneralParameters method) bind_rotate() (parameters.DetectorParameters method) bind_scattering_order() (parameters.CalculationParameters method) bind_scattering_order_cutoff() (parameters.CalculationParameters method) bind_spectroscopy() (parameters.GlobalParameters method) bind_spin_flip() (parameters.CalculationParameters method) bind_spin_orbit() (parameters.PEDParameters method) bind_spinpol() (parameters.GlobalParameters method) bind_temperature() (parameters.CalculationParameters method) bind_theta() (parameters.ScanParameters method) (parameters.SourceParameters method) bind_type() (parameters.ScanParameters method) bind_use_debye_model() (parameters.CalculationParameters method) bind_vibration_scaling() (parameters.CalculationParameters method) bind_vibrational_damping() (parameters.CalculationParameters method)

C

calcio module CalculationParameters (class in parameters) calculator module center_cluster() (in module utils) check() (parameters.Parameter method) columns (looper.SweepRange property)

columns() (iodata.DataSet method) CompCurveGeneralParameters (class in parameters) CompCurveIO (class in calcio) CompCurveParameters (class in parameters) convert() (parameters.Parameter method) cut_cone() (in module utils) cut_cylinder() (in module utils) cut_plane() (in module utils) cut_sphere() (in module utils)

D

Data (class in iodata) data.electron_be module DataSet (class in iodata)

delete_columns() (iodata.DataSet method) delete_dset() (iodata.Data method) delete_rows() (iodata.DataSet method) delete_view() (iodata.DataSet method) DetectorParameters (class in parameters)

E

EIGParameters (class in parameters) EmptySphere (class in utils)

export() (iodata.Data method) (iodata.DataSet method) export_views() (iodata.DataSet method)

F

freeze() (parameters.BaseParameters method)

from_xml() (iodata._DataSetView method)

G

get() (parameters.Parameter method) get_atom_index() (in module utils) get_call_info() (in module misc) get_cluster() (iodata.DataSet method) get_data() (iodata._DataSetView method) get_energy_scan() (calculator._PED method) get_figure() (iodata._DataSetView method) get_last_dset() (iodata.Data method) get_level_from_electron_configuration() (in module misc)

get_parameter() (iodata.DataSet method) (parameters.BaseParameters method) get_parameters() (calculator._MSCALCULATOR method) get_phi_scan() (calculator._PED method) get_potential() (calculator._PED method) get_scattering_factors() (calculator._PED method) get_theta_phi_scan() (calculator._PED method) get_theta_scan() (calculator._PED method) GlobalParameters (class in parameters)

H

hemispherical_cluster() (in module utils)

I

iodata module

is_dirty() (iodata.Data method) items (looper.SweepRange property)

L

load() (iodata.Data static method) load_cluster_file() (calcio.PhagenIO method) load_facdif() (calcio.SpecIO method) load_log() (calcio.SpecIO method) load_potential_file() (calcio.PhagenIO method) load_prototypical_atoms() (calcio.PhagenIO method)

load_results() (calcio.CompCurveIO method) (calcio.SpecIO method) load_tl_file() (calcio.PhagenIO method) log_process_output() (in module misc) looper module Looper (class in looper)

M

MG_KALPHA (misc.XRaySource attribute) misc module module calcio calculator data.electron_be iodata looper misc parameters utils version

MSSPEC() (in module calculator) MuffintinParameters (class in parameters)

P

Parameter (class in parameters) parameters module parameters() (iodata.DataSet method)

PEDParameters (class in parameters) PhagenIO (class in calcio) PhagenMallocParameters (class in parameters) PhagenParameters (class in parameters) pipeline (looper.Looper property)

R

reset() (parameters.Parameter method)

run() (looper.Looper method)

S

save() (iodata.Data method) ScanParameters (class in parameters) select() (iodata._DataSetView method) (iodata.DataSet method) serialize() (iodata._DataSetView method) (parameters.Parameter method) set() (parameters.Parameter method) set_atoms() (calculator._MSCALCULATOR method) set_log_level() (in module misc)

set_log_output() (in module misc) set_parameter() (parameters.BaseParameters method) set_plot_options() (iodata._DataSetView method) shutdown() (calculator._MSCALCULATOR method) SourceParameters (class in parameters) SpecIO (class in calcio) SpecMallocParameters (class in parameters) SpecParameters (class in parameters) Sweep (class in looper) SweepRange (class in looper)

T

tags() (iodata._DataSetView method)

TMatrixParameters (class in parameters) to_xml() (iodata._DataSetView method)

U

unfolded (looper.Sweep property)

utils module

V

value (parameters.Parameter property) values (looper.SweepRange property) Variable (class in looper)

version module view() (iodata.Data method) views() (iodata.DataSet method)

W

write_include_file() (calcio.PhagenIO method) (calcio.SpecIO method) write_input_file() (calcio.CompCurveIO method) (calcio.PhagenIO method) (calcio.SpecIO method)

write_kdirs_file() (calcio.SpecIO method) write_tl_file() (calcio.PhagenIO method)

X

XRaySource (class in misc)