Index

A

activate_RIM_W() (mppi.InputFiles.YamboInput.YamboInput method) add_atom() (mppi.InputFiles.PwInput.PwInput method) add_entries() (mppi.Utilities.AttributeDict.AttributeDict method) alat (mppi.Parsers.PwParser.PwParser attribute) (mppi.Parsers.YamboDftParser.YamboDftParser attribute) 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

bands_kpts (mppi.Parsers.YamboRTCarriersParser.YamboRTCarriersParser attribute) BandStructure (class in mppi.Utilities.BandStructure) BeeOND_dir (mppi.Calculators.QeCalculator.QeCalculator attribute) (mppi.Calculators.YamboCalculator.YamboCalculator attribute) Bohr_radius (in module mppi.Utilities.Constants) Bohr_to_Angstrom (in module mppi.Utilities.Constants) build_f_bare_dos() (mppi.Parsers.YamboRTCarriersParser.YamboRTCarriersParser method) build_FixSymm_input() (in module mppi.Calculators.Tools) build_histogram() (in module mppi.Utilities.Dos) build_lattice() (in module mppi.Utilities.LatticeUtils)

build_pw_klist() (in module mppi.Calculators.Tools) build_pw_kpath() (in module mppi.Calculators.Tools) build_r_setup() (in module mppi.Calculators.Tools) build_results_dict() (in module mppi.Calculators.YamboCalculator) build_slurm_header() (in module mppi.Calculators.RunRules) build_slurm_script() (mppi.Calculators.QeCalculator.QeCalculator method) (mppi.Calculators.YamboCalculator.YamboCalculator method) build_taskgroups() (mppi.Datasets.Dataset.Dataset method) buildBlochVectors() (in module mppi.Parsers.YamboRTGlesserParser) buildDensityMatrix() (mppi.Parsers.YamboRTGlesserParser.YamboRTGlesserParser method) buildEqDensityMatrix() (mppi.Parsers.YamboRTGlesserParser.YamboRTGlesserParser method)

C

calculators (mppi.Datasets.Dataset.Dataset attribute) cards (mppi.InputFiles.PhInput.PhInput attribute) (mppi.InputFiles.PwInput.PwInput attribute) clean_run() (mppi.Calculators.QeCalculator.QeCalculator method) (mppi.Calculators.YamboCalculator.YamboCalculator method) clean_slurm_out() (mppi.Calculators.QeCalculator.QeCalculator method) (mppi.Calculators.YamboCalculator.YamboCalculator method) compute_transitions() (in module mppi.Parsers.ParsersUtils) convergence_plot() (in module mppi.Datasets.Dataset)

convert_PwData() (in module mppi.Utilities.Dos) convert_string() (mppi.InputFiles.PhInput.PhInput method) (mppi.InputFiles.PwInput.PwInput method) (mppi.InputFiles.YamboInput.YamboInput method) convert_to_cartesian() (in module mppi.Utilities.LatticeUtils) convert_to_crystal() (in module mppi.Utilities.LatticeUtils) convertTonumber() (in module mppi.Utilities.Utils) convertToRotatingFrame() (in module mppi.Models.TwoLevelSystems) copy_source_dir() (mppi.Calculators.QeCalculator.QeCalculator method)

D

data (mppi.Parsers.YamboParser.YamboParser attribute) Dataset (class in mppi.Datasets.Dataset) deactivate_RIM_W() (mppi.InputFiles.YamboInput.YamboInput method) default (mppi.InputFiles.PwInput.PwInput attribute) delta_E (mppi.Parsers.YamboRTCarriersParser.YamboRTCarriersParser attribute) delta_f (mppi.Parsers.YamboRTCarriersParser.YamboRTCarriersParser attribute) dft (mppi.Parsers.YamboParser.YamboParser attribute) dict_get() (in module mppi.Utilities.Utils) dict_merge() (in module mppi.Utilities.Utils)

dict_set() (in module mppi.Utilities.Utils) dip_ir (mppi.Parsers.YamboDipolesParser.YamboDipolesParser attribute) dip_p (mppi.Parsers.YamboDipolesParser.YamboDipolesParser attribute) dip_spin (mppi.Parsers.YamboDipolesParser.YamboDipolesParser attribute) dip_v (mppi.Parsers.YamboDipolesParser.YamboDipolesParser attribute) dipoles (mppi.Parsers.YamboParser.YamboParser attribute) distance_point_to_segment() (in module mppi.Utilities.LatticeUtils) Dos (class in mppi.Utilities.Dos) dos (mppi.Utilities.Dos.Dos attribute) doubleGaussianPulse() (in module mppi.Models.GaussianPulse)

E

E_bare (mppi.Parsers.YamboRTCarriersParser.YamboRTCarriersParser attribute) electron_charge (in module mppi.Utilities.Constants) energy (mppi.Parsers.PwParser.PwParser attribute) ensure_dir() (in module mppi.Utilities.Utils) eval_FT() (in module mppi.Utilities.FourierTransform) eval_lattice_volume() (in module mppi.Utilities.LatticeUtils) (mppi.Parsers.PwParser.PwParser method) (mppi.Parsers.YamboDftParser.YamboDftParser method)

eval_reciprocal_lattice_volume() (mppi.Parsers.PwParser.PwParser method) (mppi.Parsers.YamboDftParser.YamboDftParser method) evalPulseFourierTransform() (in module mppi.Models.GaussianPulse) evals (mppi.Parsers.PwParser.PwParser attribute) (mppi.Parsers.YamboDftParser.YamboDftParser attribute)

F

f_bare (mppi.Parsers.YamboRTCarriersParser.YamboRTCarriersParser attribute) fetch_results() (mppi.Datasets.Dataset.Dataset method) file_parser() (in module mppi.Utilities.Utils) file_to_list() (in module mppi.Utilities.Utils) find_string_file() (in module mppi.Calculators.Tools) floats_from_string() (in module mppi.Utilities.Utils) fortran_bool() (in module mppi.InputFiles.PhInput) (in module mppi.InputFiles.PwInput)

from_file() (mppi.Parsers.YamboOutputParser.YamboOutputParser class method) from_path() (mppi.Parsers.YamboOutputParser.YamboOutputParser class method) (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) from_Ypp_file() (mppi.Utilities.BandStructure.BandStructure class method)

G

game_over (mppi.Calculators.YamboCalculator.YamboCalculator attribute) gaussian() (in module mppi.Utilities.Dos) gaussianPulse() (in module mppi.Models.GaussianPulse) get_db_files() (in module mppi.Calculators.YamboCalculator) get_energy() (mppi.Parsers.PwParser.PwParser method) (mppi.Parsers.YamboOutputParser.YamboOutputParser method) get_evals() (in module mppi.Parsers.ParsersUtils) (mppi.Parsers.PwParser.PwParser method) (mppi.Parsers.YamboDftParser.YamboDftParser method) get_fermi() (mppi.Parsers.PwParser.PwParser method) get_gap() (in module mppi.Parsers.ParsersUtils) (mppi.Parsers.PwParser.PwParser method) (mppi.Parsers.YamboDftParser.YamboDftParser method) (mppi.Parsers.YamboOutputParser.YamboOutputParser method) get_high_sym_positions() (mppi.Utilities.BandStructure.BandStructure method) get_info() (mppi.Parsers.YamboDftParser.YamboDftParser method) (mppi.Parsers.YamboDipolesParser.YamboDipolesParser method) (mppi.Parsers.YamboOutputParser.YamboOutputParser method) (mppi.Parsers.YamboParser.YamboParser method) (mppi.Parsers.YamboQPParser.YamboQPParser method) (mppi.Parsers.YamboRTCarriersParser.YamboRTCarriersParser method) (mppi.Parsers.YamboRTGlesserParser.YamboRTGlesserParser method)

get_kpath() (mppi.Utilities.BandStructure.BandStructure method) get_kpoints() (mppi.Parsers.YamboDftParser.YamboDftParser method) get_lattice() (in module mppi.Utilities.LatticeUtils) (mppi.Parsers.PwParser.PwParser method) (mppi.Parsers.YamboDftParser.YamboDftParser method) get_outdir() (mppi.InputFiles.PhInput.PhInput method) (mppi.InputFiles.PwInput.PwInput method) get_output_files() (in module mppi.Calculators.YamboCalculator) get_prefix() (mppi.InputFiles.PhInput.PhInput method) (mppi.InputFiles.PwInput.PwInput method) get_reciprocal_lattice() (in module mppi.Utilities.LatticeUtils) (mppi.Parsers.PwParser.PwParser method) (mppi.Parsers.YamboDftParser.YamboDftParser method) get_report() (in module mppi.Calculators.YamboCalculator) get_transitions() (in module mppi.Parsers.ParsersUtils) (mppi.Parsers.PwParser.PwParser method) (mppi.Parsers.YamboDftParser.YamboDftParser method) get_variable_from_db() (in module mppi.Parsers.ParsersUtils) get_yambo_kpoints() (in module mppi.Utilities.LatticeUtils) getAttributes() (mppi.Utilities.AttributeDict.AttributeDict method) Gless (mppi.Parsers.YamboRTGlesserParser.YamboRTGlesserParser attribute)

H

HaToeV (in module mppi.Utilities.Constants)

high_sym_fcc (in module mppi.Utilities.Constants) high_sym_fcc_crystal (in module mppi.Utilities.Constants)

I

ids (mppi.Datasets.Dataset.Dataset attribute) init_yambo_dir() (in module mppi.Calculators.Tools)

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

J

job_done (mppi.Calculators.QeCalculator.QeCalculator attribute)

K

k_weight (mppi.Parsers.YamboRTCarriersParser.YamboRTCarriersParser attribute) kpoints (mppi.Parsers.PwParser.PwParser attribute) (mppi.Parsers.YamboDftParser.YamboDftParser attribute) (mppi.Parsers.YamboRTCarriersParser.YamboRTCarriersParser attribute)

L

labels (mppi.Utilities.Dos.Dos attribute) lattice (mppi.Parsers.PwParser.PwParser attribute) (mppi.Parsers.YamboDftParser.YamboDftParser attribute)

Light_speed_nm_fsm1 (in module mppi.Utilities.Constants) loop() (in module mppi.Utilities.Parallel) lorentzian() (in module mppi.Utilities.Dos) lsda (mppi.Parsers.PwParser.PwParser attribute)

M

make_dict() (in module mppi.Parsers.YamboOutputParser) make_p2y() (in module mppi.Calculators.Tools) merge_qp() (in module mppi.Utilities.MergeQPndb) module mppi.Calculators.QeCalculator mppi.Calculators.RunRules mppi.Calculators.Tools mppi.Calculators.YamboCalculator mppi.Datasets.Dataset mppi.Datasets.PostProcessing mppi.InputFiles.PhInput mppi.InputFiles.PwInput mppi.InputFiles.YamboInput mppi.Models.GaussianPulse mppi.Models.TwoLevelSystems mppi.Parsers.ParsersUtils mppi.Parsers.PwParser mppi.Parsers.YamboDftParser mppi.Parsers.YamboDipolesParser mppi.Parsers.YamboOutputParser mppi.Parsers.YamboParser mppi.Parsers.YamboQPParser mppi.Parsers.YamboRTCarriersParser mppi.Parsers.YamboRTGlesserParser mppi.Utilities.AttributeDict mppi.Utilities.BandStructure mppi.Utilities.Constants mppi.Utilities.Dos mppi.Utilities.FourierTransform mppi.Utilities.LatticeUtils mppi.Utilities.MergeQPndb mppi.Utilities.Parallel mppi.Utilities.Utils mpi_command() (in module mppi.Calculators.RunRules) mppi.Calculators.QeCalculator module mppi.Calculators.RunRules module mppi.Calculators.Tools module mppi.Calculators.YamboCalculator module mppi.Datasets.Dataset module mppi.Datasets.PostProcessing module

mppi.InputFiles.PhInput module mppi.InputFiles.PwInput module mppi.InputFiles.YamboInput module mppi.Models.GaussianPulse module mppi.Models.TwoLevelSystems module mppi.Parsers.ParsersUtils module mppi.Parsers.PwParser module mppi.Parsers.YamboDftParser module mppi.Parsers.YamboDipolesParser module mppi.Parsers.YamboOutputParser module mppi.Parsers.YamboParser module mppi.Parsers.YamboQPParser module mppi.Parsers.YamboRTCarriersParser module mppi.Parsers.YamboRTGlesserParser module mppi.Utilities.AttributeDict module mppi.Utilities.BandStructure module mppi.Utilities.Constants module mppi.Utilities.Dos module mppi.Utilities.FourierTransform module mppi.Utilities.LatticeUtils module mppi.Utilities.MergeQPndb module mppi.Utilities.Parallel module mppi.Utilities.Utils module

N

name_from_id() (in module mppi.Datasets.Dataset) namelist (mppi.InputFiles.PhInput.PhInput attribute) (mppi.InputFiles.PwInput.PwInput attribute) natoms (mppi.Parsers.PwParser.PwParser attribute) natypes (mppi.Parsers.PwParser.PwParser attribute) nbands (mppi.Parsers.PwParser.PwParser attribute) (mppi.Parsers.YamboDftParser.YamboDftParser attribute) nbands_empty (mppi.Parsers.PwParser.PwParser attribute) (mppi.Parsers.YamboDftParser.YamboDftParser attribute)

nbands_full (mppi.Parsers.PwParser.PwParser attribute) (mppi.Parsers.YamboDftParser.YamboDftParser attribute) nkpoints (mppi.Parsers.PwParser.PwParser attribute) (mppi.Parsers.YamboDftParser.YamboDftParser attribute) noncolin (mppi.Parsers.PwParser.PwParser attribute) num_electrons (mppi.Parsers.PwParser.PwParser attribute) (mppi.Parsers.YamboDftParser.YamboDftParser attribute)

O

occupations (mppi.Parsers.PwParser.PwParser attribute)

occupations_kind (mppi.Parsers.PwParser.PwParser attribute)

P

parse_Ypp_output() (in module mppi.Utilities.BandStructure) parseInputFile() (mppi.InputFiles.PhInput.PhInput method) (mppi.InputFiles.PwInput.PwInput method) (mppi.InputFiles.YamboInput.YamboInput method) parseXML() (mppi.Parsers.PwParser.PwParser method) parseYamboOutput() (in module mppi.Parsers.YamboOutputParser) PhInput (class in mppi.InputFiles.PhInput) Planck_ev_fs (in module mppi.Utilities.Constants) Planck_ev_ps (in module mppi.Utilities.Constants) Planck_reduced_ev_fs (in module mppi.Utilities.Constants) Planck_reduced_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)

post_processing_function (mppi.Datasets.Dataset.Dataset attribute) 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) pulseParametersFromIntensity() (in module mppi.Models.TwoLevelSystems) pulseParametersFromTheta() (in module mppi.Models.TwoLevelSystems) pw_get_energy() (in module mppi.Datasets.PostProcessing) pw_get_gap() (in module mppi.Datasets.PostProcessing) pw_parse_data() (in module mppi.Datasets.PostProcessing) PwInput (class in mppi.InputFiles.PwInput) PwParser (class in mppi.Parsers.PwParser)

Q

QeCalculator (class in mppi.Calculators.QeCalculator) qp (mppi.Parsers.YamboParser.YamboParser attribute) QP_E (mppi.Parsers.YamboQPParser.YamboQPParser attribute)

QP_Eo (mppi.Parsers.YamboQPParser.YamboQPParser attribute) QP_kpts (mppi.Parsers.YamboQPParser.YamboQPParser attribute) QP_table (mppi.Parsers.YamboQPParser.YamboQPParser attribute) QP_Z (mppi.Parsers.YamboQPParser.YamboQPParser attribute)

R

r_dipole() (mppi.Parsers.YamboDipolesParser.YamboDipolesParser method) read_file() (mppi.InputFiles.YamboInput.YamboInput method) read_kpoints() (mppi.InputFiles.PhInput.PhInput method) readDB() (mppi.Parsers.YamboDftParser.YamboDftParser method) (mppi.Parsers.YamboDipolesParser.YamboDipolesParser method) (mppi.Parsers.YamboQPParser.YamboQPParser method) (mppi.Parsers.YamboRTCarriersParser.YamboRTCarriersParser method) (mppi.Parsers.YamboRTGlesserParser.YamboRTGlesserParser method) removeTimeReversal() (mppi.InputFiles.YamboInput.YamboInput method) results (mppi.Datasets.Dataset.Dataset attribute)

RTCarriers (mppi.Parsers.YamboParser.YamboParser attribute) RTGreen (mppi.Parsers.YamboParser.YamboParser attribute) run_command() (mppi.Calculators.QeCalculator.QeCalculator method) (mppi.Calculators.YamboCalculator.YamboCalculator method) run_ended() (mppi.Calculators.QeCalculator.QeCalculator method) (mppi.Calculators.YamboCalculator.YamboCalculator method) run_job() (mppi.Calculators.QeCalculator.QeCalculator method) (mppi.Calculators.YamboCalculator.YamboCalculator method) run_the_calculations() (mppi.Datasets.Dataset.Dataset method) RunRules (class in mppi.Calculators.RunRules) runs (mppi.Datasets.Dataset.Dataset attribute)

S

seek_convergence() (mppi.Datasets.Dataset.Dataset method) set_array_variables() (mppi.InputFiles.YamboInput.YamboInput 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_energy_cutoff() (mppi.InputFiles.PwInput.PwInput method) set_extendOut() (mppi.InputFiles.YamboInput.YamboInput method) set_inputph_variables() (mppi.InputFiles.PhInput.PhInput method) set_kpoints() (mppi.InputFiles.PhInput.PhInput method) (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_num_bnds() (mppi.InputFiles.PwInput.PwInput method) set_occupations() (mppi.InputFiles.PwInput.PwInput method) set_outdir() (mppi.InputFiles.PhInput.PhInput method) (mppi.InputFiles.PwInput.PwInput method) set_postprocessing_function() (mppi.Datasets.Dataset.Dataset method) set_prefix() (mppi.InputFiles.PhInput.PhInput method) (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_scalar_variables() (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) slicefile() (mppi.InputFiles.PhInput.PhInput method) solveBlochEq() (in module mppi.Models.TwoLevelSystems) solveBlochEq_Real() (in module mppi.Models.TwoLevelSystems) sort_lists() (in module mppi.Utilities.Utils) spin (mppi.Parsers.YamboDftParser.YamboDftParser attribute) spin_degen (mppi.Parsers.PwParser.PwParser attribute) (mppi.Parsers.YamboDftParser.YamboDftParser attribute) spin_dipole() (mppi.Parsers.YamboDipolesParser.YamboDipolesParser method) spinorbit (mppi.Parsers.PwParser.PwParser attribute) store() (mppi.InputFiles.PhInput.PhInput method) stringify_group() (mppi.InputFiles.PhInput.PhInput method) stringify_kpoints() (mppi.InputFiles.PhInput.PhInput method) syms (mppi.Parsers.PwParser.PwParser attribute) (mppi.Parsers.YamboDftParser.YamboDftParser attribute)

T

time_profile (mppi.Calculators.YamboCalculator.YamboCalculator attribute)

type_identifier() (in module mppi.Calculators.YamboCalculator)

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

Y

yambo_get_gap() (in module mppi.Datasets.PostProcessing) yambo_parse_data() (in module mppi.Datasets.PostProcessing) YamboCalculator (class in mppi.Calculators.YamboCalculator) YamboDftParser (class in mppi.Parsers.YamboDftParser) YamboDipolesParser (class in mppi.Parsers.YamboDipolesParser)

YamboInput (class in mppi.InputFiles.YamboInput) YamboOutputParser (class in mppi.Parsers.YamboOutputParser) YamboParser (class in mppi.Parsers.YamboParser) YamboQPParser (class in mppi.Parsers.YamboQPParser) YamboRTCarriersParser (class in mppi.Parsers.YamboRTCarriersParser) YamboRTGlesserParser (class in mppi.Parsers.YamboRTGlesserParser)