Index

_

__fix_path() (phaseshifts.conphas.Conphas method) __set_data() (phaseshifts.conphas.Conphas method) _chunked() (phaseshifts.conphas.Conphas static method) _gen_input() (phaseshifts.atorb.Atorb method) (phaseshifts.atorb.EEASiSSSAtorb 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) _guess_phasout_filenames() (phaseshifts.conphas.Conphas static method) _read_phasout_lines() (phaseshifts.conphas.Conphas static method) _resolve_phasout_filenames() (phaseshifts.conphas.Conphas static method) _resolve_v0_params() (phaseshifts.conphas.Conphas method) _write_phasout_files() (phaseshifts.conphas.Conphas static method) _write_viper_output() (phaseshifts.conphas.Conphas method)

A

ATLIB, [1]

atlib (phaseshifts.atorb.Atorb attribute) Atorb (class in phaseshifts.atorb)

C

calculate() (phaseshifts.conphas.Conphas method) calculate_Q_density() (phaseshifts.atorb.Atorb static method) (phaseshifts.atorb.EEASiSSSAtorb static method)

CLEED_PHASE, [1] Conphas (class in phaseshifts.conphas) CSEARCH_LEED

D

datalib (phaseshifts.atorb.Atorb attribute)

E

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

exchange (phaseshifts.atorb.Atorb property)

G

gen_conf_file() (phaseshifts.atorb.Atorb method) (phaseshifts.atorb.EEASiSSSAtorb method) gen_input() (phaseshifts.atorb.Atorb static method) (phaseshifts.atorb.EEASiSSSAtorb static 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_quantum_info() (phaseshifts.atorb.Atorb static method) get_substr_positions() (in module phaseshifts.atorb)

I

ifil (phaseshifts.atorb.EEASiSSSAtorb property)

L

load_data() (phaseshifts.conphas.Conphas method)

M

mixing_SCF (phaseshifts.atorb.Atorb property) module phaseshifts phaseshifts.atorb phaseshifts.conphas phaseshifts.elements

N

ngrid (phaseshifts.atorb.Atorb property)

P

PHASESHIFT_LEED, [1] phaseshifts module phaseshifts.atorb module

phaseshifts.conphas module phaseshifts.elements 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)

S

set_format() (phaseshifts.conphas.Conphas method) set_input_files() (phaseshifts.conphas.Conphas method)

set_lmax() (phaseshifts.conphas.Conphas method) set_output_file() (phaseshifts.conphas.Conphas method) split_phasout() (phaseshifts.conphas.Conphas static method)

T

tolerance (phaseshifts.atorb.Atorb property)

U

update_config() (phaseshifts.atorb.Atorb method)

userhome (phaseshifts.atorb.Atorb attribute)

V

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

X

xnum (phaseshifts.atorb.Atorb property)