Index

_

__fix_path() (phaseshifts.conphas.Conphas method) __set_data() (phaseshifts.conphas.Conphas method) _apply_energy_range() (phaseshifts.phsh.Wrapper static method) _apply_superstructure() (phaseshifts.leed.Converter static method) _build_atomic_dict() (phaseshifts.phsh.Wrapper static method) _build_atomic_input() (phaseshifts.phsh.Wrapper static method) _build_atoms() (phaseshifts.leed.Converter static method) _build_lmax_dict() (phaseshifts.phsh.Wrapper static method) _build_unitcell() (phaseshifts.leed.Converter static method) _calculate_bulk_mtz() (phaseshifts.phsh.Wrapper static method) _calculate_slab_mtz() (phaseshifts.phsh.Wrapper static method) _chunked() (phaseshifts.conphas.Conphas static method) _collect_atomic_files() (phaseshifts.phsh.Wrapper static method) _copy_files() (phaseshifts.phsh.Wrapper static method) _copy_output_files() (phaseshifts.phsh.Wrapper static method) _gen_input() (phaseshifts.atorb.Atorb method) (phaseshifts.atorb.EEASiSSSAtorb method) _generate_atomic_orbitals() (in module phaseshifts.phsh) _generate_phase_shifts() (phaseshifts.phsh.Wrapper static method) _get_conf_lookup_dirs() (phaseshifts.atorb.Atorb method) _get_conf_parameters() (phaseshifts.atorb.Atorb method) (phaseshifts.atorb.EEASiSSSAtorb method)

_get_phasout_indices() (phaseshifts.conphas.Conphas static method) _getResults() (phaseshifts.leed.CSearch method) _guess_phasout_filenames() (phaseshifts.conphas.Conphas static method) _load_input_file() (phaseshifts.model.MTZ_model method) _load_mtz_model() (phaseshifts.phsh.Wrapper static method) _load_structured_input() (phaseshifts.leed.Converter static method) _nineq_atoms() (phaseshifts.model.Model method) _normalize_tmp_dir() (phaseshifts.phsh.Wrapper static method) _read_phasout_lines() (phaseshifts.conphas.Conphas static method) _remove_pi_jumps() (phaseshifts.phsh.Wrapper static method) _resolve_copy_destination() (phaseshifts.phsh.Wrapper static method) _resolve_element() (phaseshifts.leed.Converter static method) _resolve_lmax() (phaseshifts.phsh.Wrapper static method) _resolve_output_format() (phaseshifts.phsh.Wrapper static method) _resolve_phasout_filenames() (phaseshifts.conphas.Conphas static method) _resolve_v0_params() (phaseshifts.conphas.Conphas method) _validate_structured_input() (phaseshifts.leed.Converter static method) _vector_length() (phaseshifts.leed.Converter static method) _write_phasout_files() (phaseshifts.conphas.Conphas static method) _write_viper_output() (phaseshifts.conphas.Conphas method)

A

add_atom() (phaseshifts.model.Model method) ATLIB, [1] atlib (phaseshifts.atorb.Atorb attribute)

Atom (class in phaseshifts.model) atoms (phaseshifts.model.Model property) Atorb (class in phaseshifts.atorb) autogen_from_input() (phaseshifts.phsh.Wrapper static method)

C

calculate() (phaseshifts.conphas.Conphas method) calculate_MTZ() (phaseshifts.model.MTZ_model method) calculate_Q_density() (phaseshifts.atorb.Atorb static method) (phaseshifts.atorb.EEASiSSSAtorb static method) check_coordinates() (phaseshifts.model.Model method) CLEED_PHASE, [1] CLEEDInputValidator (class in phaseshifts.leed)

cleedpy_to_inputs() (phaseshifts.leed.Converter static method) CLIError Conphas (class in phaseshifts.conphas) Converter (class in phaseshifts.leed) CoordinatesError create_atorbs() (phaseshifts.model.MTZ_model method) CSearch (class in phaseshifts.leed) CSEARCH_LEED

D

datalib (phaseshifts.atorb.Atorb attribute)

E

eeasisss_hartfock() (in module phaseshifts.atorb) EEASiSSSAtorb (class in phaseshifts.atorb) elements (phaseshifts.model.Model property) environment variable ATLIB, [1] CLEED_PHASE, [1] CSEARCH_LEED PHASESHIFT_LEED, [1]

exchange (phaseshifts.atorb.Atorb property)

G

gen_atomic() (phaseshifts.model.MTZ_model method) gen_conf_file() (phaseshifts.atorb.Atorb method) (phaseshifts.atorb.EEASiSSSAtorb method) gen_input() (phaseshifts.atorb.Atorb static method) (phaseshifts.atorb.EEASiSSSAtorb static method) (phaseshifts.model.MTZ_model method) get_conf_parameters() (phaseshifts.atorb.Atorb method) (phaseshifts.atorb.EEASiSSSAtorb method)

get_electron_config() (in module phaseshifts.atorb) get_element() (in module phaseshifts.atorb) get_elements() (phaseshifts.model.MTZ_model method) get_MTZ() (phaseshifts.model.MTZ_model method) get_quantum_info() (phaseshifts.atorb.Atorb static method) get_substr_positions() (in module phaseshifts.atorb) getIteration() (phaseshifts.leed.CSearch method) getRFactor() (phaseshifts.leed.CSearch method) getTimeStamp() (phaseshifts.leed.CSearch method)

I

ifil (phaseshifts.atorb.EEASiSSSAtorb property) import_CLEED() (phaseshifts.leed.Converter static method)

import_cleedpy_input() (phaseshifts.leed.Converter static method) is_cleed_file() (phaseshifts.leed.CLEEDInputValidator static method)

L

load_data() (phaseshifts.conphas.Conphas method)

load_from_file() (phaseshifts.model.MTZ_model method)

M

main() (in module phaseshifts.phsh) mixing_SCF (phaseshifts.atorb.Atorb property) Model (class in phaseshifts.model) module phaseshifts phaseshifts.atorb phaseshifts.conphas phaseshifts.elements phaseshifts.leed phaseshifts.model phaseshifts.phsh

MTZ_model (class in phaseshifts.model)

N

name (phaseshifts.model.Model property)

ngrid (phaseshifts.atorb.Atorb property)

P

PHASESHIFT_LEED, [1] phaseshifts module phaseshifts.atorb module phaseshifts.conphas module

phaseshifts.elements module phaseshifts.leed module phaseshifts.model module phaseshifts.phsh module

R

read_datafile() (phaseshifts.conphas.Conphas method) rel (phaseshifts.atorb.Atorb property)

relic (phaseshifts.atorb.Atorb property) replace_core_config() (phaseshifts.atorb.Atorb static method) required_length() (in module phaseshifts.phsh)

S

set_a() (phaseshifts.model.Unitcell method) set_alpha() (phaseshifts.model.Unitcell method) set_atoms() (phaseshifts.model.Model method) set_beta() (phaseshifts.model.Unitcell method) set_c() (phaseshifts.model.Unitcell method) set_coordinates() (phaseshifts.model.Atom method) set_exchange() (phaseshifts.model.MTZ_model method) set_format() (phaseshifts.conphas.Conphas method) set_gamma() (phaseshifts.model.Unitcell method) set_input_files() (phaseshifts.conphas.Conphas method)

set_lmax() (phaseshifts.conphas.Conphas method) set_mufftin_radius() (phaseshifts.model.Atom method) set_nform() (phaseshifts.model.MTZ_model method) set_nh() (phaseshifts.model.MTZ_model method) set_output_file() (phaseshifts.conphas.Conphas method) set_slab_c() (phaseshifts.model.MTZ_model method) set_unitcell() (phaseshifts.model.Model method) set_valence() (phaseshifts.model.Atom method) set_vectors() (phaseshifts.model.Unitcell method) setModel() (phaseshifts.leed.CSearch method) split_phasout() (phaseshifts.conphas.Conphas static method)

T

tolerance (phaseshifts.atorb.Atorb property)

U

Unitcell (class in phaseshifts.model)

update_config() (phaseshifts.atorb.Atorb method) userhome (phaseshifts.atorb.Atorb attribute)

V

validate() (phaseshifts.leed.CLEEDInputValidator method)

validate_input_file() (phaseshifts.atorb.Atorb static method)

W

Wrapper (class in phaseshifts.phsh)

X

xnum (phaseshifts.atorb.Atorb property)