Index

A

alat (irrep.spacegroup.SpaceGroup attribute) angle (irrep.spacegroup.SymmetryOperation attribute)

angle_str (irrep.spacegroup.SymmetryOperation attribute) axis (irrep.spacegroup.SymmetryOperation attribute)

B

BandStructure (class in irrep.bandstructure)

bandstructure (irrep.readfiles.ParserEspresso attribute) borders (irrep.kpoint.Kpoint attribute)

C

calc_gvectors() (in module irrep.gvectors) calculate_traces() (irrep.kpoint.Kpoint method) cart_to_crystal() (in module irrep.spacegroup) char (irrep.kpoint.Kpoint attribute)

char_refUC (irrep.kpoint.Kpoint attribute) characters (irreptables.__init__.Irrep attribute) check_end() (irrep.readfiles.ParserW90 method) compstr() (in module irrep.utility) copy_sub() (irrep.kpoint.Kpoint method)

D

degeneracies (irrep.kpoint.Kpoint attribute)

determine_basis_transf() (irrep.spacegroup.SpaceGroup method) dim (irreptables.__init__.Irrep attribute)

E

Ecut (irrep.bandstructure.BandStructure attribute) Ecut0 (irrep.bandstructure.BandStructure attribute)

efermi (irrep.bandstructure.BandStructure attribute) Energy_mean (irrep.kpoint.Kpoint attribute), [1] Energy_raw (irrep.kpoint.Kpoint attribute)

F

f (irrep.readfiles.WAVECARFILE attribute) format_matrix() (in module irrep.utility) FortranFileR (class in irrep.utility) fPOS (irrep.readfiles.ParserVasp attribute)

from_sym_file (irrep.spacegroup.SpaceGroup attribute) fWAV (irrep.readfiles.ParserVasp attribute) fWFK (irrep.readfiles.ParserAbinit attribute) fwin (irrep.readfiles.ParserW90 attribute)

G

gap_direct (irrep.bandstructure.BandStructure attribute) (irrep.bandstructure.BandStructure property) gap_indirect (irrep.bandstructure.BandStructure attribute) (irrep.bandstructure.BandStructure property)

get_angle_str() (irrep.spacegroup.SymmetryOperation method) get_irreps_from_table() (irrep.spacegroup.SpaceGroup method) get_param() (irrep.readfiles.ParserW90 method) get_rho_spin() (irrep.kpoint.Kpoint method)

I

identify_irreps() (irrep.bandstructure.BandStructure method) (irrep.kpoint.Kpoint method) ig (irrep.kpoint.Kpoint attribute) ik0 (irrep.kpoint.Kpoint attribute) ind (irrep.readfiles.ParserW90 attribute) (irrep.spacegroup.SymmetryOperation attribute) input (irrep.readfiles.ParserEspresso attribute) inversion (irrep.spacegroup.SymmetryOperation attribute) Irrep (class in irreptables.__init__) irrep.bandstructure module irrep.gvectors module irrep.kpoint module

irrep.readfiles module irrep.spacegroup module irrep.utility module irreps (irreptables.__init__.IrrepTable attribute) IrrepTable (class in irreptables.__init__) irreptables.__init__ module is_round() (in module irrep.utility) isym (irreptables.__init__.KPoint attribute) iterwin (irrep.readfiles.ParserW90 attribute)

J

json() (irrep.bandstructure.BandStructure method) (irrep.kpoint.Kpoint method) (irrep.spacegroup.SpaceGroup method)

json_dict() (irrep.spacegroup.SymmetryOperation method)

K

K (irrep.kpoint.Kpoint attribute) k (irrep.kpoint.Kpoint attribute) K (irrep.kpoint.Kpoint property) k (irreptables.__init__.Irrep attribute) (irreptables.__init__.KPoint attribute) k_close_mod1() (irrep.kpoint.Kpoint method)

k_refUC (irrep.kpoint.Kpoint attribute) kpname (irreptables.__init__.Irrep attribute) Kpoint (class in irrep.kpoint) KPoint (class in irreptables.__init__) kpoints (irrep.bandstructure.BandStructure attribute) KPOINTSline() (irrep.bandstructure.BandStructure method) kpt (irrep.readfiles.ParserAbinit attribute), [1]

L

Lattice (irrep.bandstructure.BandStructure attribute) (irrep.spacegroup.SpaceGroup attribute) (irrep.spacegroup.SymmetryOperation attribute)

log_message() (in module irrep.utility)

M

match_symmetries() (irrep.spacegroup.SpaceGroup method) module irrep.bandstructure irrep.gvectors irrep.kpoint irrep.readfiles irrep.spacegroup irrep.utility irreptables.__init__

N

name (irrep.spacegroup.SpaceGroup attribute) (irreptables.__init__.Irrep attribute) (irreptables.__init__.IrrepTable attribute) (irreptables.__init__.KPoint attribute) nband (irrep.readfiles.ParserAbinit attribute) NBin (irrep.readfiles.ParserW90 attribute) NG (irrep.kpoint.Kpoint attribute) (irrep.kpoint.Kpoint property) NK (irrep.readfiles.ParserW90 attribute) (irreptables.__init__.IrrepTable attribute) NotSymmetryError npwarr (irrep.readfiles.ParserAbinit attribute)

nsym (irreptables.__init__.Irrep attribute) (irreptables.__init__.IrrepTable attribute) num_bandinvs (irrep.bandstructure.BandStructure attribute) (irrep.bandstructure.BandStructure property) (irrep.kpoint.Kpoint attribute) num_bands (irrep.bandstructure.BandStructure attribute) (irrep.bandstructure.BandStructure property) (irrep.kpoint.Kpoint attribute) num_k (irrep.bandstructure.BandStructure attribute) (irrep.bandstructure.BandStructure property) number (irrep.spacegroup.SpaceGroup attribute) (irreptables.__init__.IrrepTable attribute)

O

onlytraces (irrep.kpoint.Kpoint attribute)

order (irrep.spacegroup.SpaceGroup attribute) overlap() (irrep.kpoint.Kpoint method)

P

parse_energies() (irrep.readfiles.ParserW90 method) parse_grid() (irrep.readfiles.ParserW90 method) parse_header() (irrep.readfiles.ParserAbinit method) (irrep.readfiles.ParserEspresso method) (irrep.readfiles.ParserVasp method) (irrep.readfiles.ParserW90 method) parse_kpoint() (irrep.readfiles.ParserAbinit method) (irrep.readfiles.ParserEspresso method) (irrep.readfiles.ParserVasp method) (irrep.readfiles.ParserW90 method)

parse_lattice() (irrep.readfiles.ParserEspresso method) (irrep.readfiles.ParserW90 method) parse_poscar() (irrep.readfiles.ParserVasp method) ParserAbinit (class in irrep.readfiles) ParserEspresso (class in irrep.readfiles) ParserVasp (class in irrep.readfiles) ParserW90 (class in irrep.readfiles) positions (irrep.spacegroup.SpaceGroup attribute) prefix (irrep.readfiles.ParserEspresso attribute) (irrep.readfiles.ParserW90 attribute)

R

R (irreptables.__init__.SymopTable attribute) read_sym_file() (in module irrep.spacegroup) reality (irreptables.__init__.Irrep attribute) RecLattice (irrep.bandstructure.BandStructure attribute) (irrep.kpoint.Kpoint attribute)

record() (irrep.readfiles.WAVECARFILE method) record_abinit() (in module irrep.readfiles) refUC (irrep.spacegroup.SpaceGroup attribute) rl (irrep.readfiles.WAVECARFILE attribute) rotation (irrep.spacegroup.SymmetryOperation attribute) rotation_refUC() (irrep.spacegroup.SymmetryOperation method)

S

S (irreptables.__init__.SymopTable attribute) Separate() (irrep.bandstructure.BandStructure method) (irrep.kpoint.Kpoint method) shiftUC (irrep.spacegroup.SpaceGroup attribute) short() (in module irrep.utility) show() (irrep.spacegroup.SpaceGroup method) (irrep.spacegroup.SymmetryOperation method) (irreptables.__init__.Irrep method) (irreptables.__init__.IrrepTable method) (irreptables.__init__.KPoint method) sign (irrep.spacegroup.SymmetryOperation attribute) sortIG() (in module irrep.gvectors) SpaceGroup (class in irrep.spacegroup) spacegroup (irrep.bandstructure.BandStructure attribute) spinor (irrep.bandstructure.BandStructure attribute) (irrep.kpoint.Kpoint attribute) (irrep.readfiles.ParserAbinit attribute) (irrep.readfiles.ParserEspresso attribute) (irrep.readfiles.ParserW90 attribute) (irrep.spacegroup.SpaceGroup attribute) (irrep.spacegroup.SymmetryOperation attribute) (irreptables.__init__.IrrepTable attribute)

spinor_rotation (irrep.spacegroup.SymmetryOperation attribute) split() (in module irrep.utility) str() (irrep.spacegroup.SpaceGroup method) (irrep.spacegroup.SymmetryOperation method) (irreptables.__init__.Irrep method) (irreptables.__init__.KPoint method) (irreptables.__init__.SymopTable method) str2() (irrep.spacegroup.SymmetryOperation method) str2bool() (in module irrep.utility) str2list() (in module irrep.utility) str2list_space() (in module irrep.utility) str_() (in module irrep.utility) str_sym() (irrep.spacegroup.SymmetryOperation method) symm_eigenvalues() (in module irrep.gvectors) symm_matrix() (in module irrep.gvectors) symmetries (irrep.kpoint.Kpoint attribute) (irrep.spacegroup.SpaceGroup attribute) (irreptables.__init__.IrrepTable attribute) symmetries_SG (irrep.kpoint.Kpoint attribute) symmetries_tables (irrep.spacegroup.SpaceGroup attribute) SymmetryOperation (class in irrep.spacegroup) SymopTable (class in irreptables.__init__)

T

t (irreptables.__init__.SymopTable attribute) transformed_g() (in module irrep.gvectors)

translation (irrep.spacegroup.SymmetryOperation attribute) translation_refUC() (irrep.spacegroup.SymmetryOperation method) typat (irrep.spacegroup.SpaceGroup attribute)

U

unfold() (irrep.kpoint.Kpoint method)

upper (irrep.kpoint.Kpoint attribute)

V

vecs_centering() (irrep.spacegroup.SpaceGroup method)

vecs_inv_centers() (irrep.spacegroup.SpaceGroup method)

W

WAVECARFILE (class in irrep.readfiles) wcc() (irrep.bandstructure.BandStructure method) WF (irrep.kpoint.Kpoint attribute) write_characters() (irrep.bandstructure.BandStructure method) (irrep.kpoint.Kpoint method) write_irrepsfile() (irrep.bandstructure.BandStructure method) (irrep.kpoint.Kpoint method)

write_plotfile() (irrep.bandstructure.BandStructure method) write_sym_file() (irrep.spacegroup.SpaceGroup method) write_trace() (irrep.bandstructure.BandStructure method) (irrep.kpoint.Kpoint method) (irrep.spacegroup.SpaceGroup method)

Z

zakphase() (irrep.bandstructure.BandStructure method)