Index

_

__init__() (triqs_dftkit.converter_tools.ConverterTools method) (triqs_dftkit.elk.converter.Converter method) (triqs_dftkit.elk.elktools.elk_converter_tools.ElkConverterTools method) (triqs_dftkit.hk.converter.Converter method) (triqs_dftkit.qe.driver.Driver method) (triqs_dftkit.qe.driver.MPIHandler method) (triqs_dftkit.vasp.converter.Converter method) (triqs_dftkit.vasp.plovasp.elstruct.ElectronicStructure method) (triqs_dftkit.vasp.plovasp.inpconf.ConfigParameters method) (triqs_dftkit.vasp.plovasp.proj_group.ProjectorGroup method) (triqs_dftkit.vasp.plovasp.proj_shell.ComplementShell method) (triqs_dftkit.vasp.plovasp.proj_shell.ProjectorShell method) (triqs_dftkit.vasp.plovasp.sc_dmft.bcolors method) (triqs_dftkit.vasp.plovasp.vaspio.Doscar method) (triqs_dftkit.vasp.plovasp.vaspio.Eigenval method) (triqs_dftkit.vasp.plovasp.vaspio.h5Doscar method) (triqs_dftkit.vasp.plovasp.vaspio.h5Eigenval method) (triqs_dftkit.vasp.plovasp.vaspio.h5Kpoints method) (triqs_dftkit.vasp.plovasp.vaspio.h5Plocar method) (triqs_dftkit.vasp.plovasp.vaspio.h5Poscar method) (triqs_dftkit.vasp.plovasp.vaspio.Kpoints method) (triqs_dftkit.vasp.plovasp.vaspio.Plocar method) (triqs_dftkit.vasp.plovasp.vaspio.Poscar method) (triqs_dftkit.vasp.plovasp.vaspio.VaspData method) (triqs_dftkit.wannier90.converter.Converter method) (triqs_dftkit.wien2k.converter.Converter method) (triqs_dftkit.wien2k.driver.Driver method)

A

axangsu2() (triqs_dftkit.elk.converter.Converter method) (triqs_dftkit.elk.elktools.elk_converter_tools.ElkConverterTools method)

B

band_energy_and_write_charge_update() (triqs_dftkit.qe.driver.Driver method) bcolors (class in triqs_dftkit.vasp.plovasp.sc_dmft) BLUE (triqs_dftkit.vasp.plovasp.sc_dmft.bcolors attribute)

build_kmesh() (in module triqs_dftkit.wannier90.converter) bzfoldout() (triqs_dftkit.elk.converter.Converter method) (triqs_dftkit.elk.elktools.elk_converter_tools.ElkConverterTools method)

C

calc_complement() (triqs_dftkit.vasp.plovasp.proj_group.ProjectorGroup method) calc_hk() (triqs_dftkit.vasp.plovasp.proj_group.ProjectorGroup method) check_and_adapt_for_soc() (in module triqs_dftkit.wannier90.converter) check_bloch_basis_hk() (in module triqs_dftkit.wannier90.converter) check_data_consistency() (in module triqs_dftkit.vasp.plovasp.plotools) check_dens() (triqs_dftkit.elk.converter.Converter method) check_hr() (in module triqs_dftkit.wannier90.converter) check_wannier_basis_hk() (in module triqs_dftkit.wannier90.converter) ComplementShell (class in triqs_dftkit.vasp.plovasp.proj_shell) ConfigParameters (class in triqs_dftkit.vasp.plovasp.inpconf) convert_bands_input() (triqs_dftkit.elk.converter.Converter method) (triqs_dftkit.wien2k.converter.Converter method) convert_contours_input() (triqs_dftkit.elk.converter.Converter method) convert_dft_input() (triqs_dftkit.elk.converter.Converter method) (triqs_dftkit.hk.converter.Converter method) (triqs_dftkit.vasp.converter.Converter method) (triqs_dftkit.wannier90.converter.Converter method) (triqs_dftkit.wien2k.converter.Converter method)

convert_misc_input() (triqs_dftkit.vasp.converter.Converter method) (triqs_dftkit.wien2k.converter.Converter method) convert_parproj_input() (triqs_dftkit.wien2k.converter.Converter method) convert_symmetry_input() (triqs_dftkit.vasp.converter.Converter method) (triqs_dftkit.wien2k.converter.Converter method) convert_transport_input() (triqs_dftkit.elk.converter.Converter method) (triqs_dftkit.wien2k.converter.Converter method) Converter (class in triqs_dftkit.elk.converter) (class in triqs_dftkit.hk.converter) (class in triqs_dftkit.vasp.converter) (class in triqs_dftkit.wannier90.converter) (class in triqs_dftkit.wien2k.converter) ConverterTools (class in triqs_dftkit.converter_tools) ctrl_output() (in module triqs_dftkit.vasp.plovasp.plotools)

D

debug_density_matrix() (triqs_dftkit.vasp.plovasp.elstruct.ElectronicStructure method) density_matrix() (triqs_dftkit.vasp.plovasp.proj_shell.ComplementShell method) (triqs_dftkit.vasp.plovasp.proj_shell.ProjectorShell method) density_of_states() (triqs_dftkit.vasp.plovasp.proj_shell.ComplementShell method) (triqs_dftkit.vasp.plovasp.proj_shell.ProjectorShell method) det_shell_equivalence() (triqs_dftkit.converter_tools.ConverterTools method) (triqs_dftkit.elk.converter.Converter method) (triqs_dftkit.hk.converter.Converter method) (triqs_dftkit.vasp.converter.Converter method) (triqs_dftkit.wannier90.converter.Converter method) (triqs_dftkit.wien2k.converter.Converter method)

determine_rep() (triqs_dftkit.elk.converter.Converter method) determine_T() (triqs_dftkit.elk.converter.Converter method) DFTWorkflowError dos_tetra_weights_3d() (in module triqs_dftkit.vasp.plovasp.lintetra) Doscar (class in triqs_dftkit.vasp.plovasp.vaspio) Driver (class in triqs_dftkit.qe.driver) (class in triqs_dftkit.wien2k.driver)

E

Eigenval (class in triqs_dftkit.vasp.plovasp.vaspio) ElectronicStructure (class in triqs_dftkit.vasp.plovasp.elstruct) ElkConverterTools (class in triqs_dftkit.elk.elktools.elk_converter_tools) ENDC (triqs_dftkit.vasp.plovasp.sc_dmft.bcolors attribute)

excepthook() (in module triqs_dftkit.vasp.plovasp.sc_dmft) extract_projectors() (triqs_dftkit.vasp.plovasp.proj_shell.ComplementShell method) (triqs_dftkit.vasp.plovasp.proj_shell.ProjectorShell method) extract_tmatrices() (triqs_dftkit.vasp.plovasp.proj_shell.ComplementShell method) (triqs_dftkit.vasp.plovasp.proj_shell.ProjectorShell method)

F

find_rot_mat() (in module triqs_dftkit.wannier90.converter) fourier_transform_hamiltonian() (in module triqs_dftkit.wannier90.converter) from_file() (triqs_dftkit.vasp.plovasp.vaspio.Doscar method) (triqs_dftkit.vasp.plovasp.vaspio.Eigenval method) (triqs_dftkit.vasp.plovasp.vaspio.Kpoints method) (triqs_dftkit.vasp.plovasp.vaspio.Plocar method) (triqs_dftkit.vasp.plovasp.vaspio.Poscar method)

G

gen_perm() (triqs_dftkit.elk.converter.Converter method) (triqs_dftkit.elk.elktools.elk_converter_tools.ElkConverterTools method) generate_and_output_as_text() (in module triqs_dftkit.vasp.plovasp.converter) generate_local_so_matrix_t2g() (in module triqs_dftkit.wannier90.converter) generate_plo() (in module triqs_dftkit.vasp.plovasp.plotools)

get_block_matrix_map() (triqs_dftkit.vasp.plovasp.proj_group.ProjectorGroup method) get_dft_energy() (in module triqs_dftkit.vasp.plovasp.sc_dmft) get_env_vars() (triqs_dftkit.qe.driver.MPIHandler method) GREEN (triqs_dftkit.vasp.plovasp.sc_dmft.bcolors attribute) groups_shells_consistency() (triqs_dftkit.vasp.plovasp.inpconf.ConfigParameters method)

H

h5Doscar (class in triqs_dftkit.vasp.plovasp.vaspio) h5Eigenval (class in triqs_dftkit.vasp.plovasp.vaspio) h5Kpoints (class in triqs_dftkit.vasp.plovasp.vaspio)

h5Plocar (class in triqs_dftkit.vasp.plovasp.vaspio) h5Poscar (class in triqs_dftkit.vasp.plovasp.vaspio) hk_output() (in module triqs_dftkit.vasp.plovasp.plotools)

I

is_master_node() (triqs_dftkit.qe.driver.MPIHandler method) is_vasp_lock_present() (in module triqs_dftkit.vasp.plovasp.sc_dmft)

is_vasp_running() (in module triqs_dftkit.vasp.plovasp.sc_dmft) issue_warning() (in module triqs_dftkit.vasp.plovasp.inpconf) (in module triqs_dftkit.vasp.plovasp.plotools)

K

Kpoints (class in triqs_dftkit.vasp.plovasp.vaspio)

kpoints_output() (in module triqs_dftkit.vasp.plovasp.plotools)

L

local_hamiltonian() (triqs_dftkit.vasp.plovasp.proj_shell.ComplementShell method) (triqs_dftkit.vasp.plovasp.proj_shell.ProjectorShell method)

locproj_parser() (triqs_dftkit.vasp.plovasp.vaspio.Plocar method)

M

MAGENTA (triqs_dftkit.vasp.plovasp.sc_dmft.bcolors attribute) main() (in module triqs_dftkit.vasp.plovasp.converter) (in module triqs_dftkit.vasp.plovasp.sc_dmft) module triqs_dftkit triqs_dftkit.converter_tools triqs_dftkit.elk triqs_dftkit.elk.converter triqs_dftkit.elk.elktools triqs_dftkit.elk.elktools.elk_converter_tools triqs_dftkit.elk.elktools.getpmatelk triqs_dftkit.elk.elktools.readElkfiles triqs_dftkit.hk triqs_dftkit.hk.converter triqs_dftkit.qe triqs_dftkit.qe.driver triqs_dftkit.vasp triqs_dftkit.vasp.converter triqs_dftkit.vasp.plovasp triqs_dftkit.vasp.plovasp.converter triqs_dftkit.vasp.plovasp.elstruct triqs_dftkit.vasp.plovasp.inpconf triqs_dftkit.vasp.plovasp.lintetra triqs_dftkit.vasp.plovasp.plotools triqs_dftkit.vasp.plovasp.proj_group triqs_dftkit.vasp.plovasp.proj_shell triqs_dftkit.vasp.plovasp.sc_dmft triqs_dftkit.vasp.plovasp.vaspio triqs_dftkit.version triqs_dftkit.wannier90 triqs_dftkit.wannier90.converter triqs_dftkit.wien2k triqs_dftkit.wien2k.converter triqs_dftkit.wien2k.driver

mpi_exec (triqs_dftkit.qe.driver.MPIHandler attribute) MPIHandler (class in triqs_dftkit.qe.driver)

N

n_cores (triqs_dftkit.qe.driver.MPIHandler attribute)

nelect_window() (triqs_dftkit.vasp.plovasp.proj_group.ProjectorGroup method)

O

orthogonalize() (triqs_dftkit.vasp.plovasp.proj_group.ProjectorGroup method)

orthogonalize_projector_matrix() (triqs_dftkit.vasp.plovasp.proj_group.ProjectorGroup method) output_as_text() (in module triqs_dftkit.vasp.plovasp.plotools)

P

parse_band_window() (triqs_dftkit.vasp.plovasp.inpconf.ConfigParameters method) parse_energy_window() (triqs_dftkit.vasp.plovasp.inpconf.ConfigParameters method) parse_file_tmatrix() (triqs_dftkit.vasp.plovasp.inpconf.ConfigParameters method) parse_general() (triqs_dftkit.vasp.plovasp.inpconf.ConfigParameters method) parse_groups() (triqs_dftkit.vasp.plovasp.inpconf.ConfigParameters method) parse_input() (triqs_dftkit.vasp.plovasp.inpconf.ConfigParameters method) parse_parameter_set() (triqs_dftkit.vasp.plovasp.inpconf.ConfigParameters method) parse_shells() (triqs_dftkit.vasp.plovasp.inpconf.ConfigParameters method) parse_string_dosmesh() (triqs_dftkit.vasp.plovasp.inpconf.ConfigParameters method) parse_string_int() (triqs_dftkit.vasp.plovasp.inpconf.ConfigParameters method)

parse_string_ion_list() (triqs_dftkit.vasp.plovasp.inpconf.ConfigParameters method) parse_string_logical() (triqs_dftkit.vasp.plovasp.inpconf.ConfigParameters method) parse_string_tmatrix() (triqs_dftkit.vasp.plovasp.inpconf.ConfigParameters method) plo_output() (in module triqs_dftkit.vasp.plovasp.plotools) Plocar (class in triqs_dftkit.vasp.plovasp.vaspio) plotpt3d() (triqs_dftkit.elk.converter.Converter method) (triqs_dftkit.elk.elktools.elk_converter_tools.ElkConverterTools method) Poscar (class in triqs_dftkit.vasp.plovasp.vaspio) ProjectorGroup (class in triqs_dftkit.vasp.plovasp.proj_group) ProjectorShell (class in triqs_dftkit.vasp.plovasp.proj_shell)

R

read_all_wannier90_data() (in module triqs_dftkit.wannier90.converter) read_data() (triqs_dftkit.vasp.converter.Converter method) read_dft_energy() (triqs_dftkit.qe.driver.Driver method) read_eig() (triqs_dftkit.elk.converter.Converter method) read_elk_file() (triqs_dftkit.elk.converter.Converter method) read_elk_file2() (triqs_dftkit.elk.converter.Converter method) read_fortran_file() (triqs_dftkit.converter_tools.ConverterTools method) (triqs_dftkit.elk.converter.Converter method) (triqs_dftkit.hk.converter.Converter method) (triqs_dftkit.vasp.converter.Converter method) (triqs_dftkit.wannier90.converter.Converter method) (triqs_dftkit.wien2k.converter.Converter method) read_geometry() (triqs_dftkit.elk.converter.Converter method) read_header_and_data() (triqs_dftkit.vasp.converter.Converter method) read_input_file() (in module triqs_dftkit.wannier90.converter) read_kpoints() (triqs_dftkit.elk.converter.Converter method) read_lines() (in module triqs_dftkit.vasp.plovasp.vaspio) read_misc_input() (in module triqs_dftkit.wannier90.converter) read_proj() (triqs_dftkit.elk.converter.Converter method) read_projector() (triqs_dftkit.elk.converter.Converter method) read_symmcar() (in module triqs_dftkit.vasp.plovasp.vaspio) read_wannier90_blochbasis_data() (in module triqs_dftkit.wannier90.converter) read_wannier90_centres() (in module triqs_dftkit.wannier90.converter) read_wannier90_hr_data() (in module triqs_dftkit.wannier90.converter) read_wannier90_symm_kpath() (in module triqs_dftkit.wannier90.converter)

readlat() (triqs_dftkit.elk.converter.Converter method) readsym() (triqs_dftkit.elk.converter.Converter method) RED (triqs_dftkit.vasp.plovasp.sc_dmft.bcolors attribute) reorder_orbital_and_spin() (in module triqs_dftkit.wannier90.converter) repack() (triqs_dftkit.converter_tools.ConverterTools method) (triqs_dftkit.elk.converter.Converter method) (triqs_dftkit.hk.converter.Converter method) (triqs_dftkit.vasp.converter.Converter method) (triqs_dftkit.wannier90.converter.Converter method) (triqs_dftkit.wien2k.converter.Converter method) report() (triqs_dftkit.qe.driver.MPIHandler method) rotaxang() (triqs_dftkit.elk.converter.Converter method) (triqs_dftkit.elk.elktools.elk_converter_tools.ElkConverterTools method) rotsym() (triqs_dftkit.elk.converter.Converter method) run_all() (in module triqs_dftkit.vasp.plovasp.sc_dmft) run_initial_stage() (triqs_dftkit.qe.driver.Driver method) (triqs_dftkit.wien2k.driver.Driver method) run_mod_scf() (triqs_dftkit.qe.driver.Driver method) run_nscf() (triqs_dftkit.qe.driver.Driver method) run_pw2wannier90() (triqs_dftkit.qe.driver.Driver method) run_scf() (triqs_dftkit.qe.driver.Driver method) run_update_stage() (triqs_dftkit.qe.driver.Driver method) (triqs_dftkit.wien2k.driver.Driver method) run_wannier90() (triqs_dftkit.qe.driver.Driver method) run_wannier90_pp() (triqs_dftkit.qe.driver.Driver method)

S

search_for() (triqs_dftkit.vasp.plovasp.vaspio.Plocar method) select_bands() (triqs_dftkit.vasp.plovasp.proj_group.ProjectorGroup method) select_projectors() (triqs_dftkit.vasp.plovasp.proj_shell.ComplementShell method) (triqs_dftkit.vasp.plovasp.proj_shell.ProjectorShell method) show_git_hash() (in module triqs_dftkit.version) show_version() (in module triqs_dftkit.version)

sigint_handler() (in module triqs_dftkit.vasp.plovasp.sc_dmft) sort_dft_eigvalues() (triqs_dftkit.elk.converter.Converter method) split_string() (triqs_dftkit.elk.converter.Converter method) split_string2() (triqs_dftkit.elk.converter.Converter method) split_string3() (triqs_dftkit.elk.converter.Converter method) symlat_to_complex_harmonics() (triqs_dftkit.elk.converter.Converter method) (triqs_dftkit.elk.elktools.elk_converter_tools.ElkConverterTools method)

T

triqs_dftkit module triqs_dftkit.converter_tools module triqs_dftkit.elk module triqs_dftkit.elk.converter module triqs_dftkit.elk.elktools module triqs_dftkit.elk.elktools.elk_converter_tools module triqs_dftkit.elk.elktools.getpmatelk module triqs_dftkit.elk.elktools.readElkfiles module triqs_dftkit.hk module triqs_dftkit.hk.converter module triqs_dftkit.qe module triqs_dftkit.qe.driver module triqs_dftkit.vasp module triqs_dftkit.vasp.converter module triqs_dftkit.vasp.plovasp module

triqs_dftkit.vasp.plovasp.converter module triqs_dftkit.vasp.plovasp.elstruct module triqs_dftkit.vasp.plovasp.inpconf module triqs_dftkit.vasp.plovasp.lintetra module triqs_dftkit.vasp.plovasp.plotools module triqs_dftkit.vasp.plovasp.proj_group module triqs_dftkit.vasp.plovasp.proj_shell module triqs_dftkit.vasp.plovasp.sc_dmft module triqs_dftkit.vasp.plovasp.vaspio module triqs_dftkit.version module triqs_dftkit.wannier90 module triqs_dftkit.wannier90.converter module triqs_dftkit.wien2k module triqs_dftkit.wien2k.converter module triqs_dftkit.wien2k.driver module

U

update_so_quatities() (triqs_dftkit.elk.converter.Converter method)

V

v3frac() (triqs_dftkit.elk.converter.Converter method) (triqs_dftkit.elk.elktools.elk_converter_tools.ElkConverterTools method)

VaspData (class in triqs_dftkit.vasp.plovasp.vaspio)

W

write_charge_correction() (triqs_dftkit.wien2k.driver.Driver method)

Y

YELLOW (triqs_dftkit.vasp.plovasp.sc_dmft.bcolors attribute) ylmrot() (triqs_dftkit.elk.converter.Converter method) (triqs_dftkit.elk.elktools.elk_converter_tools.ElkConverterTools method)

ylmroty() (triqs_dftkit.elk.converter.Converter method) (triqs_dftkit.elk.elktools.elk_converter_tools.ElkConverterTools method)

Z

zyz_euler() (triqs_dftkit.elk.converter.Converter method) (triqs_dftkit.elk.elktools.elk_converter_tools.ElkConverterTools method)