Index

A

abs_coord (westpy.atom.Atom attribute) acknowledge addAtom() (westpy.geometry.Geometry method) addAtomsFromOnlineXYZ() (westpy.geometry.Geometry method) addAtomsFromXYZFile() (westpy.geometry.Geometry method) addDataPoint() (westpy.electronicStructure.ElectronicStructure method)

addFracCoordAtom() (westpy.geometry.Geometry method) addKey() (westpy.electronicStructure.ElectronicStructure method) addSpecies() (westpy.geometry.Geometry method) Atom (class in westpy.atom) atoms (westpy.cell.Cell attribute) (westpy.cell.Cell property)

B

bfgs_iter (class in westpy.relaxation) Bohr (westpy.geometry.Geometry attribute)

bool2str() (in module westpy.utils) BSEResult (class in westpy.bse.bseresult)

C

Cell (class in westpy.cell) cell (westpy.atom.Atom attribute) checkKeys() (westpy.dataContainer.DataContainer method)

compute_rep_on_orbitals() (westpy.qdet.symm.PointGroup method) convertYaml2Json() (in module westpy.utils) cry_coord (westpy.atom.Atom attribute) (westpy.atom.Atom property)

D

DataContainer (class in westpy.dataContainer) download() (in module westpy.utils)

downloadPseudopotentials() (westpy.geometry.Geometry method) (westpy.groundState.GroundState method)

E

ElectronicStructure (class in westpy.electronicStructure)

extractFileNamefromUrl() (in module westpy.utils)

G

G (westpy.cell.Cell attribute) (westpy.cell.Cell property) gaussian() (in module westpy.utils) generateInputPW() (westpy.groundState.GroundState method) generateInputQbox() (westpy.groundState.GroundState method)

Geometry (class in westpy.geometry) getNumberOfAtoms() (westpy.geometry.Geometry method) getNumberOfElectrons() (westpy.geometry.Geometry method) getNumberOfSpecies() (westpy.geometry.Geometry method) getToken() (westpy.session.Session method) GroundState (class in westpy.groundState)

I

installation inv (westpy.qdet.symm.PointGroupOperation property)

isperiodic (westpy.cell.Cell property) isValid() (westpy.geometry.Geometry method)

L

listLinesWithKeyfromOnlineText() (in module westpy.utils)

listValuesWithKeyFromOnlineXML() (in module westpy.utils)

M

manual module westpy.atom westpy.bse.bseresult westpy.bse.qbox2bse westpy.cell westpy.dataContainer westpy.electronicStructure westpy.geometry westpy.groundState westpy.lifetime westpy.qdet.qdetresult westpy.qdet.symm westpy.relaxation westpy.session westpy.units westpy.utils

N

natoms (westpy.cell.Cell property)

nspecies (westpy.cell.Cell property)

O

omega (westpy.cell.Cell attribute) (westpy.cell.Cell property)

overview

P

plotDOS() (westpy.electronicStructure.ElectronicStructure method) plotLDOS() (westpy.electronicStructure.ElectronicStructure method) plotSpectrum() (westpy.bse.bseresult.BSEResult method) PointGroup (class in westpy.qdet.symm) PointGroupInversion (class in westpy.qdet.symm)

PointGroupOperation (class in westpy.qdet.symm) PointGroupReflection (class in westpy.qdet.symm) PointGroupRep (class in westpy.qdet.symm) PointGroupRotateReflection (class in westpy.qdet.symm) PointGroupRotation (class in westpy.qdet.symm)

Q

Qbox2BSE (class in westpy.bse.qbox2bse)

QDETResult (class in westpy.qdet.qdetresult)

R

R (westpy.cell.Cell attribute) (westpy.cell.Cell property) radiative_lifetime() (in module westpy.lifetime) read_cube() (in module westpy.utils) read_imcube() (in module westpy.utils)

readJsonFile() (in module westpy.utils) removeKey() (westpy.dataContainer.DataContainer method) (westpy.electronicStructure.ElectronicStructure method) removePoint() (westpy.dataContainer.DataContainer method) run() (westpy.session.Session method)

S

Session (class in westpy.session) set_units() (in module westpy.units) setCell() (westpy.geometry.Geometry method) setCollinearSpin() (westpy.groundState.GroundState method) setIsolated() (westpy.groundState.GroundState method) setKmesh() (westpy.groundState.GroundState method) setNempty() (westpy.groundState.GroundState method) setNonCollinearSpin() (westpy.groundState.GroundState method)

showKeys() (westpy.electronicStructure.ElectronicStructure method) showPoints() (westpy.dataContainer.DataContainer method) solve() (westpy.qdet.qdetresult.QDETResult method) (westpy.relaxation.bfgs_iter method) species (westpy.cell.Cell property) status() (westpy.session.Session method) stop() (westpy.session.Session method) symbol (westpy.atom.Atom attribute)

T

tutorial

U

Units (class in westpy.units) update_lattice() (westpy.cell.Cell method)

updateSpecies() (westpy.groundState.GroundState method) upsertKey() (westpy.dataContainer.DataContainer method) upsertPoint() (westpy.dataContainer.DataContainer method)

V

view() (westpy.geometry.Geometry method)

W

westpy.atom module westpy.bse.bseresult module westpy.bse.qbox2bse module westpy.cell module westpy.dataContainer module westpy.electronicStructure module westpy.geometry module westpy.groundState module westpy.lifetime module

westpy.qdet.qdetresult module westpy.qdet.symm module westpy.relaxation module westpy.session module westpy.units module westpy.utils module wfreq2df() (in module westpy.utils) write_cube() (in module westpy.utils) write_imcube() (in module westpy.utils) write_localization() (westpy.bse.qbox2bse.Qbox2BSE method) write_wavefunction() (westpy.bse.qbox2bse.Qbox2BSE method) writeJsonFile() (in module westpy.utils)