Index

A

about abserr() (in module skpar.core.evaluate)

add_modelsdb() (skpar.core.query.Query class method) arr2s() (in module skpar.core.utils)

B

BandsOut (class in skpar.dftbutils.queryDFTB)

Bandstructure (class in skpar.dftbutils.queryDFTB) BCC (class in skpar.dftbutils.lattice)

C

calc_masseff() (in module skpar.dftbutils.queryDFTB) commands config configure_logger() (in module skpar.core.utils) (in module skpar.dftbutils.utils) contributors

conv_tags (skpar.dftbutils.queryDFTB.DetailedOut attribute) core cost_RMS() (in module skpar.core.evaluate) create_workdir() (in module skpar.core.evaluate) createParticle() (in module skpar.core.pso) CUB (class in skpar.dftbutils.lattice)

D

declareTypes() (in module skpar.core.pso) destroy_workdir() (in module skpar.core.evaluate)

DetailedOut (class in skpar.dftbutils.queryDFTB) develop dftbutils

E

energy_tags (skpar.dftbutils.queryDFTB.DetailedOut attribute) eval_objectives() (in module skpar.core.evaluate) evaluate() (skpar.core.evaluate.Evaluator method) (skpar.core.objectives.Objective method)

Evaluator (class in skpar.core.evaluate) evolveParticle() (in module skpar.core.pso) evolveParticle_0() (in module skpar.core.pso) executables expand_meffdata() (in module skpar.dftbutils.queryDFTB)

F

f2prange() (in module skpar.core.utils) FCC (class in skpar.dftbutils.lattice) flatten() (in module skpar.core.utils) flatten_two() (in module skpar.core.utils)

flush_modelsdb() (skpar.core.query.Query class method) fromfile() (skpar.dftbutils.queryDFTB.BandsOut class method) (skpar.dftbutils.queryDFTB.DetailedOut class method) fromfiles() (skpar.dftbutils.queryDFTB.Bandstructure class method)

G

get() (skpar.core.objectives.ObjBands method) (skpar.core.objectives.ObjKeyValuePairs method) (skpar.core.objectives.ObjValues method) (skpar.core.objectives.ObjWeightedSum method) (skpar.core.objectives.Objective method) get_bandstructure() (in module skpar.dftbutils.queryDFTB) get_config() (in module skpar.core.input) get_dftbp_data() (in module skpar.dftbutils.queryDFTB) get_dftbp_klines() (in module skpar.dftbutils.lattice) get_effmasses() (in module skpar.dftbutils.queryDFTB) get_Ek() (in module skpar.dftbutils.queryDFTB) get_input_yaml() (in module skpar.core.input) get_kcomp() (skpar.dftbutils.lattice.Lattice method) get_klines() (in module skpar.dftbutils.querykLines) get_kvec() (in module skpar.dftbutils.lattice) (skpar.dftbutils.lattice.Lattice method) get_kvec_abscissa() (in module skpar.dftbutils.querykLines) get_labels() (in module skpar.dftbutils.queryDFTB) get_logger() (in module skpar.core.utils) (in module skpar.dftbutils.utils)

get_model_data() (in module skpar.core.taskdict) get_modeldb() (skpar.core.query.Query class method) get_models() (in module skpar.core.objectives) get_objective() (in module skpar.core.objectives) get_optargs() (in module skpar.core.optimise) get_parameters() (in module skpar.core.parameters) get_ranges() (in module skpar.core.utils) get_recipr_cell() (in module skpar.dftbutils.lattice) get_refdata() (in module skpar.core.objectives) get_refval() (in module skpar.core.objectives) get_special_Ek() (in module skpar.dftbutils.queryDFTB) get_subset_ind() (in module skpar.core.objectives) get_type() (in module skpar.core.objectives) get_workdir() (in module skpar.core.evaluate) getkLineLength() (in module skpar.dftbutils.lattice) getSymPtLabel() (in module skpar.dftbutils.lattice) GetTask (class in skpar.core.tasks) greek() (in module skpar.dftbutils.queryDFTB) greekLabels() (in module skpar.dftbutils.querykLines)

H

halloffame (skpar.core.pso.PSO attribute)

HEX (class in skpar.dftbutils.lattice)

I

install is_monotonic() (in module skpar.core.utils) (in module skpar.dftbutils.queryDFTB)

islistoflists() (in module skpar.core.tasks)

L

Lattice (class in skpar.dftbutils.lattice)

len_pathsegments() (in module skpar.dftbutils.lattice) license

M

main_bands() (in module skpar.dftbutils.runBS) MCL (class in skpar.dftbutils.lattice)

MCLC (class in skpar.dftbutils.lattice) meff() (in module skpar.dftbutils.queryDFTB)

N

nBestKept (skpar.core.pso.PSO attribute) nelec_tags (skpar.dftbutils.queryDFTB.DetailedOut attribute)

normalise() (in module skpar.core.utils) normaliseWeights() (in module skpar.core.utils)

O

ObjBands (class in skpar.core.objectives) Objective (class in skpar.core.objectives) objectives ObjKeyValuePairs (class in skpar.core.objectives) ObjValues (class in skpar.core.objectives)

ObjWeightedSum (class in skpar.core.objectives) optimisation optimise() (skpar.core.pso.PSO method) Optimiser (class in skpar.core.optimise) ORC (class in skpar.dftbutils.lattice)

P

pAcceleration (skpar.core.pso.PSO attribute) Parameter (class in skpar.core.parameters) parse_input() (in module skpar.core.input) parse_weights() (in module skpar.core.objectives) parse_weights_keyval() (in module skpar.core.objectives) pformat() (in module skpar.core.pso) pick_objectives() (skpar.core.tasks.PlotTask method) pInertia (skpar.core.pso.PSO attribute)

plot() (in module skpar.core.objectives) (skpar.dftbutils.plot.Plotter method) plot_fitmeff() (in module skpar.dftbutils.queryDFTB) plot_objvs() (in module skpar.core.taskdict) plotBS() (in module skpar.dftbutils.plot) PlotTask (class in skpar.core.tasks) Plotter (class in skpar.dftbutils.plot) PSO (class in skpar.core.pso) pso_args() (in module skpar.core.pso)

Q

Query (class in skpar.core.query)

R

reference relerr() (in module skpar.core.evaluate) report() (skpar.core.optimise.Optimiser method) (skpar.core.pso.PSO method)

report_stats() (in module skpar.core.pso) repr_lattice() (in module skpar.dftbutils.lattice) RHL (class in skpar.dftbutils.lattice) RunTask (class in skpar.core.tasks)

S

set_bands_parser() (in module skpar.dftbutils.runBS) set_objectives() (in module skpar.core.objectives) set_tasks() (in module skpar.core.tasks) SetTask (class in skpar.core.tasks) SKPAR (class in skpar.core.skpar) skpar.core.evaluate (module) skpar.core.input (module) skpar.core.objectives (module) skpar.core.optimise (module) skpar.core.parameters (module) skpar.core.pso (module) skpar.core.query (module)

skpar.core.skpar (module) skpar.core.taskdict (module) skpar.core.tasks (module) skpar.core.utils (module) skpar.dftbutils.lattice (module) skpar.dftbutils.plot (module) skpar.dftbutils.queryDFTB (module) skpar.dftbutils.querykLines (module) skpar.dftbutils.runBS (module) skpar.dftbutils.utils (module) subpackages and modules substitute_template() (in module skpar.core.parameters) summarise() (skpar.core.objectives.Objective method)

T

tasks TET (class in skpar.dftbutils.lattice)

toolbox (skpar.core.pso.PSO attribute) tutorials typedict (skpar.core.parameters.Parameter attribute)

U

update_parameters() (in module skpar.core.parameters)

update_template() (in module skpar.core.parameters)