Index

A

add_atom() (mppi.InputFiles.PwInput.PwInput method) add_entries() (mppi.Utilities.AttributeDict.AttributeDict method) append() (mppi.Utilities.Dos.Dos method) append_fromPw() (mppi.Utilities.Dos.Dos method)

append_fromPwData() (mppi.Utilities.Dos.Dos method) append_run() (mppi.Datasets.Dataset.Dataset method) atomic_positions (mppi.Parsers.PwParser.PwParser attribute) atomic_species (mppi.Parsers.PwParser.PwParser attribute) AttributeDict (class in mppi.Utilities.AttributeDict)

B

BandStructure (class in mppi.Utilities.BandStructure) Bohr_radius (in module mppi.Utilities.Constants) build_columns() (in module mppi.Parsers.YamboParser) build_histogram() (in module mppi.Utilities.Dos)

build_kpath() (in module mppi.Utilities.PwUtils) build_run_script() (mppi.Calculators.QeCalculator.QeCalculator method) (mppi.Calculators.YamboCalculator.YamboCalculator method) build_SAVE() (in module mppi.Utilities.YamboUtils)

C

calculators (mppi.Datasets.Dataset.Dataset attribute) convert_PwData() (in module mppi.Utilities.Dos)

convert_string() (mppi.InputFiles.PwInput.PwInput method) (mppi.InputFiles.YamboInput.YamboInput method)

D

Dataset (class in mppi.Datasets.Dataset) direct_scheduler() (mppi.Calculators.QeCalculator.QeCalculator method) (mppi.Calculators.YamboCalculator.YamboCalculator method)

Dos (class in mppi.Utilities.Dos) dos (mppi.Utilities.Dos.Dos attribute)

E

electron_charge (in module mppi.Utilities.Constants)

energy (mppi.Parsers.PwParser.PwParser attribute) evals (mppi.Parsers.PwParser.PwParser attribute)

F

fetch_results() (mppi.Datasets.Dataset.Dataset method) file_to_list() (in module mppi.Parsers.YamboParser) files_from_folder() (in module mppi.Parsers.YamboParser) fortran_bool() (in module mppi.InputFiles.PwInput)

from_path() (mppi.Parsers.YamboParser.YamboParser class method) from_Pw() (mppi.Utilities.BandStructure.BandStructure class method) (mppi.Utilities.Dos.Dos class method) from_Ypp() (mppi.Utilities.BandStructure.BandStructure class method)

G

gaussian() (in module mppi.Utilities.Dos) get_bands() (mppi.Utilities.BandStructure.BandStructure method) get_energy() (mppi.Parsers.PwParser.PwParser method) get_evals() (mppi.Parsers.PwParser.PwParser method) get_fermi() (mppi.Parsers.PwParser.PwParser method)

get_gap() (mppi.Parsers.PwParser.PwParser method) get_high_sym_positions() (mppi.Utilities.BandStructure.BandStructure method) get_path() (mppi.Utilities.BandStructure.BandStructure method) get_transitions() (mppi.Parsers.PwParser.PwParser method) get_variable_from_db() (in module mppi.Utilities.YamboUtils) getAttributes() (mppi.Utilities.AttributeDict.AttributeDict method)

H

HaToeV (in module mppi.Utilities.Constants)

high_sym_fcc (in module mppi.Utilities.Constants)

I

ids (mppi.Datasets.Dataset.Dataset attribute)

K

kpoints (mppi.Parsers.PwParser.PwParser attribute)

L

labels (mppi.Utilities.Dos.Dos attribute)

lorentzian() (in module mppi.Utilities.Dos) lsda (mppi.Parsers.PwParser.PwParser attribute)

M

make_dict() (in module mppi.Parsers.YamboParser) make_FixSymm() (in module mppi.Utilities.YamboUtils) module mppi.Calculators.QeCalculator mppi.Calculators.YamboCalculator mppi.Datasets.Dataset mppi.Datasets.PostProcessing mppi.InputFiles.PwInput mppi.InputFiles.YamboInput mppi.Parsers.PwParser mppi.Parsers.YamboParser mppi.Utilities.AttributeDict mppi.Utilities.BandStructure mppi.Utilities.Constants mppi.Utilities.Dos mppi.Utilities.PwUtils mppi.Utilities.YamboUtils mppi.Calculators.QeCalculator module mppi.Calculators.YamboCalculator module mppi.Datasets.Dataset module

mppi.Datasets.PostProcessing module mppi.InputFiles.PwInput module mppi.InputFiles.YamboInput module mppi.Parsers.PwParser module mppi.Parsers.YamboParser module mppi.Utilities.AttributeDict module mppi.Utilities.BandStructure module mppi.Utilities.Constants module mppi.Utilities.Dos module mppi.Utilities.PwUtils module mppi.Utilities.YamboUtils module

N

name_from_id() (in module mppi.Datasets.Dataset) natoms (mppi.Parsers.PwParser.PwParser attribute) natypes (mppi.Parsers.PwParser.PwParser attribute) nbands (mppi.Parsers.PwParser.PwParser attribute)

nbands_conduction (mppi.Parsers.PwParser.PwParser attribute) nbands_valence (mppi.Parsers.PwParser.PwParser attribute) nkpoints (mppi.Parsers.PwParser.PwParser attribute) noncolin (mppi.Parsers.PwParser.PwParser attribute) num_electrons (mppi.Parsers.PwParser.PwParser attribute)

O

occupations (mppi.Parsers.PwParser.PwParser attribute)

occupations_kind (mppi.Parsers.PwParser.PwParser attribute)

P

parseInputFile() (mppi.InputFiles.PwInput.PwInput method) (mppi.InputFiles.YamboInput.YamboInput method) parseXML() (mppi.Parsers.PwParser.PwParser method) parseYamboOutput() (mppi.Parsers.YamboParser.YamboParser method) Planck_ev_ps (in module mppi.Utilities.Constants) plot() (mppi.Utilities.BandStructure.BandStructure method) (mppi.Utilities.Dos.Dos method) post_processing() (mppi.Calculators.QeCalculator.QeCalculator method) (mppi.Calculators.YamboCalculator.YamboCalculator method) (mppi.Datasets.Dataset.Dataset method)

pre_processing() (mppi.Calculators.QeCalculator.QeCalculator method) (mppi.Calculators.YamboCalculator.YamboCalculator method) process_run() (mppi.Calculators.QeCalculator.QeCalculator method) (mppi.Calculators.YamboCalculator.YamboCalculator method) (mppi.Datasets.Dataset.Dataset method) PwInput (class in mppi.InputFiles.PwInput) PwParser (class in mppi.Parsers.PwParser)

Q

QE_get_energy() (in module mppi.Datasets.PostProcessing) QE_get_gap() (in module mppi.Datasets.PostProcessing)

QE_parse_data() (in module mppi.Datasets.PostProcessing) QeCalculator (class in mppi.Calculators.QeCalculator)

R

read_file() (mppi.InputFiles.YamboInput.YamboInput method) removeTimeReversal() (mppi.InputFiles.YamboInput.YamboInput method) results (mppi.Datasets.Dataset.Dataset attribute)

run_command() (mppi.Calculators.QeCalculator.QeCalculator method) (mppi.Calculators.YamboCalculator.YamboCalculator method) run_the_calculations() (mppi.Datasets.Dataset.Dataset method) runs (mppi.Datasets.Dataset.Dataset attribute)

S

seek_convergence() (mppi.Datasets.Dataset.Dataset method) select_to_run() (mppi.Calculators.QeCalculator.QeCalculator method) (mppi.Calculators.YamboCalculator.YamboCalculator method) set_atomic_positions() (mppi.InputFiles.PwInput.PwInput method) set_atoms_number() (mppi.InputFiles.PwInput.PwInput method) set_bandRange() (mppi.InputFiles.YamboInput.YamboInput method) set_bands() (mppi.InputFiles.PwInput.PwInput method) set_BndsRnXp() (mppi.InputFiles.YamboInput.YamboInput method) set_energy_cutoff() (mppi.InputFiles.PwInput.PwInput method) set_extendOut() (mppi.InputFiles.YamboInput.YamboInput method) set_GbndRange() (mppi.InputFiles.YamboInput.YamboInput method) set_kpoints() (mppi.InputFiles.PwInput.PwInput method) set_kRange() (mppi.InputFiles.YamboInput.YamboInput method) set_lattice() (mppi.InputFiles.PwInput.PwInput method) set_nscf() (mppi.InputFiles.PwInput.PwInput method) set_occupations() (mppi.InputFiles.PwInput.PwInput method)

set_postprocessing_function() (mppi.Datasets.Dataset.Dataset method) set_prefix() (mppi.InputFiles.PwInput.PwInput method) set_pseudo_dir() (mppi.InputFiles.PwInput.PwInput method) set_rt_bands() (mppi.InputFiles.YamboInput.YamboInput method) set_rt_cpu() (mppi.InputFiles.YamboInput.YamboInput method) set_rt_field() (mppi.InputFiles.YamboInput.YamboInput method) set_rt_simulationTimes() (mppi.InputFiles.YamboInput.YamboInput method) set_scf() (mppi.InputFiles.PwInput.PwInput method) set_spinorbit() (mppi.InputFiles.PwInput.PwInput method) set_spinpolarized() (mppi.InputFiles.PwInput.PwInput method) set_ypp_extFields() (mppi.InputFiles.YamboInput.YamboInput method) slurm_scheduler() (mppi.Calculators.QeCalculator.QeCalculator method) (mppi.Calculators.YamboCalculator.YamboCalculator method) spin_degen (mppi.Parsers.PwParser.PwParser attribute) spinorbit (mppi.Parsers.PwParser.PwParser attribute) submit_job() (mppi.Calculators.QeCalculator.QeCalculator method) (mppi.Calculators.YamboCalculator.YamboCalculator method)

V

vacuum_impedence (in module mppi.Utilities.Constants)

W

wait() (mppi.Calculators.QeCalculator.QeCalculator method) (mppi.Calculators.YamboCalculator.YamboCalculator method)

weights (mppi.Parsers.PwParser.PwParser attribute) write() (mppi.InputFiles.PwInput.PwInput method) (mppi.InputFiles.YamboInput.YamboInput method)

Y

Yambo_parse_data() (in module mppi.Datasets.PostProcessing) YamboCalculator (class in mppi.Calculators.YamboCalculator)

YamboInput (class in mppi.InputFiles.YamboInput) YamboParser (class in mppi.Parsers.YamboParser)