Index

_

__initialize_attrs() (gvasp.common.base.Atom method)

__load_config() (gvasp.common.base.Atom method) _default_bonds (gvasp.common.base.Atom attribute)

A

ACFFile (class in gvasp.common.file) add_dash() (gvasp.common.plot.PlotPES method) (gvasp.common.plot.PlotPES static method) add_pchip() (gvasp.common.plot.PlotPES static method) add_solid() (gvasp.common.plot.PlotPES method) (gvasp.common.plot.PlotPES static method) add_text() (gvasp.common.plot.PlotPES method), [1] AECCAR0 (class in gvasp.common.file) AECCAR2 (class in gvasp.common.file) ALGO (gvasp.common.parameter.Parameter attribute) align() (gvasp.common.file.POSCAR static method) (gvasp.common.structure.Structure static method) AMIX (gvasp.common.parameter.Parameter attribute) AMIX_MAG (gvasp.common.parameter.Parameter attribute)

angle (gvasp.common.base.Lattice property) Animatable (class in gvasp.common.task) animation_freq() (gvasp.common.file.OUTCAR method) AnimationError apply_analysis() (gvasp.common.task.ChargeTask static method) ARCFile (class in gvasp.common.file) Atom (class in gvasp.common.base) atom_list (gvasp.common.base.Atoms property) atom_type (gvasp.common.base.Atom property) (gvasp.common.base.Atoms property) atom_type() (gvasp.common.base.Atom method) Atoms (class in gvasp.common.base) AttributeNotAssignedError AttributeNotRegisteredError

B

bandgap() (gvasp.common.file.OUTCAR method) BandTask (class in gvasp.common.task) BaseTask (class in gvasp.common.task)

BMIX (gvasp.common.parameter.Parameter attribute) BMIX_MAG (gvasp.common.parameter.Parameter attribute) bool_str() (in module gvasp.common.parameter)

C

cart_coord (gvasp.common.base.Atom attribute) cat() (gvasp.common.file.POTCAR static method) CellFile (class in gvasp.common.file) center() (gvasp.common.plot.DOSData method) (gvasp.common.plot.PostDOS method) ChargeTask (class in gvasp.common.task) check_overlap() (gvasp.common.figure.Text method) (gvasp.common.structure.Structure method) CHGBase (class in gvasp.common.file) CHGCAR (class in gvasp.common.file) CHGCAR_diff (class in gvasp.common.file) CHGCAR_mag (class in gvasp.common.file) CHGCAR_sum (class in gvasp.common.file) CHGCAR_tot (class in gvasp.common.file)

color (gvasp.common.base.Atom attribute) COLOR_FORMAT (gvasp.common.logger.ColoredLogger attribute) ColoredFormatter (class in gvasp.common.logger) ColoredLogger (class in gvasp.common.logger) colors_generator() (in module gvasp.common.utils) ConfigManager (class in gvasp.common.setting) ConstrainError CONTCAR (class in gvasp.common.file) contcar_parse() (gvasp.common.plot.DOSData method) ConTSTask (class in gvasp.common.task) convert_sc() (gvasp.common.plot.PESData method), [1] convert_sd() (gvasp.common.plot.PESData method), [1] coordination (gvasp.common.structure.NeighbourTable property) count (gvasp.common.base.Atoms property)

D

DashLine (class in gvasp.common.figure) DdR (gvasp.common.parameter.Parameter attribute) Descriptor (class in gvasp.common.descriptor) DFNMax (gvasp.common.parameter.Parameter attribute) DFNMin (gvasp.common.parameter.Parameter attribute) dict (gvasp.common.setting.ConfigManager property) DimerTask (class in gvasp.common.task) dist (gvasp.common.structure.NeighbourTable property)

dist() (gvasp.common.file.POSCAR static method) (gvasp.common.structure.Structure static method) dist3d (gvasp.common.structure.NeighbourTable property) distance() (gvasp.common.base.Atom static method) DOSCAR (class in gvasp.common.file) doscar_parse() (gvasp.common.plot.DOSData method) DOSData (class in gvasp.common.plot) DOSTask (class in gvasp.common.task) DRotMax (gvasp.common.parameter.Parameter attribute)

E

EB_K (gvasp.common.parameter.Parameter attribute) EDIFF (gvasp.common.parameter.Parameter attribute) EDIFFG (gvasp.common.parameter.Parameter attribute) EIGENVAL (class in gvasp.common.file)

EINT (gvasp.common.parameter.Parameter attribute) elements (gvasp.common.base.Atoms property) ENCUT (gvasp.common.parameter.Parameter attribute) end_symbol() (in module gvasp.common.task) exception_format() (in module gvasp.main)

F

Figure (class in gvasp.common.figure) FILE_FORMAT (gvasp.common.logger.ColoredLogger attribute) find_neighbour_table() (gvasp.common.structure.Structure method) finish_line (gvasp.common.file.SubmitFile property) FORMAT (gvasp.common.logger.ColoredLogger attribute) format() (gvasp.common.logger.ColoredFormatter method) formatter() (in module gvasp.common.file) formatter_message() (in module gvasp.common.logger) formula (gvasp.common.base.Atom attribute)

frac_coord (gvasp.common.base.Atom attribute) FreqTask (class in gvasp.common.task) FrequencyError from_array() (gvasp.common.file.CHGCAR_sum static method) from_cell() (gvasp.common.structure.Structure static method) from_list() (gvasp.common.base.Atoms static method) from_POSCAR() (gvasp.common.base.Lattice static method) (gvasp.common.structure.Structure static method) from_string() (gvasp.common.base.Lattice static method) from_structure() (gvasp.common.structure.Structure static method)

G

generate() (gvasp.common.task.BandTask method) (gvasp.common.task.BaseTask method) (gvasp.common.task.ChargeTask method) (gvasp.common.task.ConTSTask method) (gvasp.common.task.DimerTask method) (gvasp.common.task.DOSTask method) (gvasp.common.task.FreqTask method) (gvasp.common.task.MDTask method) (gvasp.common.task.NEBTask method) (gvasp.common.task.OptTask method) (gvasp.common.task.SequentialTask method) (gvasp.common.task.STMTask method) (gvasp.common.task.WorkFuncTask method) get_all_parents() (gvasp.common.task.BaseTask static method) get_data() (gvasp.common.plot.DOSData method), [1] get_HOME() (in module gvasp.common.utils) GGA (gvasp.common.parameter.Parameter attribute) GridNotEqualError group (gvasp.common.base.Atom attribute) gvasp.common.base module gvasp.common.descriptor module

gvasp.common.error module gvasp.common.figure module gvasp.common.file module gvasp.common.logger module gvasp.common.parameter module gvasp.common.plot module gvasp.common.setting module gvasp.common.structure module gvasp.common.task module gvasp.common.utils module gvasp.lib module gvasp.main module

H

HFSCREEN (gvasp.common.parameter.Parameter attribute)

I

IBRION (gvasp.common.parameter.Parameter attribute) ICHAIN (gvasp.common.parameter.Parameter attribute) ICHARG (gvasp.common.parameter.Parameter attribute) identify_atoms() (in module gvasp.common.utils) IMAGES (gvasp.common.parameter.Parameter attribute) INCAR (class in gvasp.common.file) index (gvasp.common.structure.NeighbourTable property) index_tuple (gvasp.common.structure.NeighbourTable property) init_root_logger() (in module gvasp.common.logger) int_float() (in module gvasp.common.parameter) IntegerLeftDescriptor (class in gvasp.common.descriptor)

IntegerLeftRealRightDescriptor (class in gvasp.common.descriptor) interpolate() (gvasp.common.figure.PchipLine static method) interpolated_wrapper() (in module gvasp.common.plot) inverse (gvasp.common.base.Lattice property) IOPT (gvasp.common.parameter.Parameter attribute) is_subset_recommend_pot() (in module gvasp.common.utils) ISIF (gvasp.common.parameter.Parameter attribute) ISMEAR (gvasp.common.parameter.Parameter attribute) ISPIN (gvasp.common.parameter.Parameter attribute) ISTART (gvasp.common.parameter.Parameter attribute) ISYM (gvasp.common.parameter.Parameter attribute) IVDW (gvasp.common.parameter.Parameter attribute)

J

JsonFileNotFoundError

K

KPOINTS (class in gvasp.common.file)

L

LAECHG (gvasp.common.parameter.Parameter attribute) Lattice (class in gvasp.common.base) LCHARG (gvasp.common.parameter.Parameter attribute) LCLIMB (gvasp.common.parameter.Parameter attribute) LDAU (gvasp.common.parameter.Parameter attribute) LDAUJ (gvasp.common.parameter.Parameter attribute) LDAUL (gvasp.common.parameter.Parameter attribute) LDAUPRINT (gvasp.common.parameter.Parameter attribute) LDAUTYPE (gvasp.common.parameter.Parameter attribute) LDAUU (gvasp.common.parameter.Parameter attribute) length (gvasp.common.base.Lattice property) LHFCALC (gvasp.common.parameter.Parameter attribute) line_potential() (gvasp.common.file.CHGCAR_diff method) (gvasp.common.file.LOCPOT method) LineBase (class in gvasp.common.figure) list_float() (in module gvasp.common.parameter) list_int() (in module gvasp.common.parameter)

list_mag() (in module gvasp.common.parameter) LMAXMIX (gvasp.common.parameter.Parameter attribute) load() (gvasp.common.file.CHGBase method) (gvasp.common.file.CHGCAR method) (gvasp.common.file.DOSCAR method) (gvasp.common.file.LOCPOT method) (gvasp.common.setting.ConfigManager method) LOCPOT (class in gvasp.common.file) LogDir (gvasp.common.logger.ColoredLogger attribute) logic() (in module gvasp.common.parameter) LORBIT (gvasp.common.parameter.Parameter attribute) LPARD (gvasp.common.parameter.Parameter attribute) LREAL (gvasp.common.parameter.Parameter attribute) LSEPB (gvasp.common.parameter.Parameter attribute) LSEPK (gvasp.common.parameter.Parameter attribute) LSOL (gvasp.common.parameter.Parameter attribute) LVHAR (gvasp.common.parameter.Parameter attribute) LWAVE (gvasp.common.parameter.Parameter attribute)

M

MAGMOM (gvasp.common.parameter.Parameter attribute) main() (in module gvasp.main) main_completion() (in module gvasp.main) main_parser() (in module gvasp.main) main_permission() (in module gvasp.main) MAXMOVE (gvasp.common.parameter.Parameter attribute) MDALGO (gvasp.common.parameter.Parameter attribute) MDTask (class in gvasp.common.task) MetaFile (class in gvasp.common.file) min_number() (gvasp.common.file.KPOINTS static method) MODECAR (class in gvasp.common.file) module gvasp.common.base gvasp.common.descriptor gvasp.common.error gvasp.common.figure gvasp.common.file gvasp.common.logger gvasp.common.parameter gvasp.common.plot gvasp.common.setting gvasp.common.structure gvasp.common.task gvasp.common.utils gvasp.lib gvasp.main

monitor() (gvasp.common.task.NEBTask static method) movie() (gvasp.common.file.XDATCAR method) (gvasp.common.task.Animatable static method) (gvasp.common.task.ConTSTask static method) (gvasp.common.task.DimerTask static method) (gvasp.common.task.FreqTask static method) (gvasp.common.task.MDTask static method) (gvasp.common.task.NEBTask static method) (gvasp.common.task.OptTask static method)

N

NBMOD (gvasp.common.parameter.Parameter attribute) NEBTask (class in gvasp.common.task) NEDOS (gvasp.common.parameter.Parameter attribute) NeighbourTable (class in gvasp.common.structure) NELECT (gvasp.common.parameter.Parameter attribute) NELM (gvasp.common.parameter.Parameter attribute)

NELMIN (gvasp.common.parameter.Parameter attribute) NFREE (gvasp.common.parameter.Parameter attribute) NPAR (gvasp.common.parameter.Parameter attribute) NSIM (gvasp.common.parameter.Parameter attribute) NSW (gvasp.common.parameter.Parameter attribute) number (gvasp.common.base.Atom attribute)

O

OptTask (class in gvasp.common.task) order (gvasp.common.base.Atom attribute)

OUTCAR (class in gvasp.common.file) output() (gvasp.common.task.OutputTask static method) OutputTask (class in gvasp.common.task)

P

Parameter (class in gvasp.common.parameter) ParameterError parse_contcar() (gvasp.common.plot.DOSData static method) parse_doscar() (gvasp.common.plot.DOSData static method) PathNotExistError PchipLine (class in gvasp.common.figure) period (gvasp.common.base.Atom attribute) perturb() (gvasp.common.base.Atoms method) PESData (class in gvasp.common.plot) plot() (gvasp.common.figure.LineBase method) (gvasp.common.plot.PlotBand method) (gvasp.common.plot.PlotCCD method) (gvasp.common.plot.PlotEPotential method) (gvasp.common.plot.PlotNEB method) (gvasp.common.plot.PlotOpt method) (gvasp.common.plot.PlotPES method), [1] (gvasp.common.plot.PostDOS method)

plot_wrapper() (in module gvasp.common.figure) PlotBand (class in gvasp.common.plot) PlotCCD (class in gvasp.common.plot) PlotEPotential (class in gvasp.common.plot) PlotNEB (class in gvasp.common.plot) PlotOpt (class in gvasp.common.plot) PlotPES (class in gvasp.common.plot) POSCAR (class in gvasp.common.file) PostDOS (class in gvasp.common.plot) POTCAR (class in gvasp.common.file) PotDir (gvasp.common.task.BaseTask attribute) PotDirNotExistError POTIM (gvasp.common.parameter.Parameter attribute) PREC (gvasp.common.parameter.Parameter attribute) PRECFOCK (gvasp.common.parameter.Parameter attribute)

R

redefine_frac() (in module gvasp.common.utils)

remove_mapping() (in module gvasp.common.utils) run_line (gvasp.common.file.SubmitFile property)

S

save() (gvasp.common.figure.Figure static method) Scheduler (gvasp.common.task.BaseTask attribute) search_image() (gvasp.common.base.Atom method) (gvasp.common.base.Atom static method) search_peak() (in module gvasp.common.utils) SequentialTask (class in gvasp.common.task) set_coord() (gvasp.common.base.Atom method) (gvasp.common.base.Atoms method) show() (gvasp.common.figure.Figure static method) SIGMA (gvasp.common.parameter.Parameter attribute) size (gvasp.common.base.Atoms property) SMASS (gvasp.common.parameter.Parameter attribute) SolidLine (class in gvasp.common.figure) sort() (gvasp.common.task.NEBTask static method) split() (gvasp.common.file.CHGCAR method) (gvasp.common.task.ChargeTask static method) SPRING (gvasp.common.parameter.Parameter attribute)

STMTask (class in gvasp.common.task) str_prec() (in module gvasp.common.parameter) strings (gvasp.common.base.Lattice property) (gvasp.common.file.MetaFile property) (gvasp.common.file.XSDFile property) StructInfoFile (class in gvasp.common.file) Structure (class in gvasp.common.structure) structure (gvasp.common.file.CellFile property) (gvasp.common.file.CHGCAR_sum property) (gvasp.common.file.StructInfoFile property) (gvasp.common.file.XDATCAR property) (gvasp.common.file.XSDFile property) StructureNotEqualError StructureOverlapError SubmitFile (class in gvasp.common.file) sum() (gvasp.common.task.ChargeTask static method) SYSTEM (gvasp.common.parameter.Parameter attribute)

T

tailor_text() (gvasp.common.figure.Text method) TEBEG (gvasp.common.parameter.Parameter attribute) TEEND (gvasp.common.parameter.Parameter attribute) Template (gvasp.common.task.BaseTask attribute) Text (class in gvasp.common.figure) TIME (gvasp.common.parameter.Parameter attribute) to_grd() (gvasp.common.file.CHGCAR_mag static method) (gvasp.common.task.ChargeTask static method)

to_POSCAR() (gvasp.common.file.CellFile method) TooManyXSDFileError type (gvasp.common.file.MetaFile property) TypeDescriptor (class in gvasp.common.descriptor) TypeListDescriptor (class in gvasp.common.descriptor) TypeListValueDescriptor (class in gvasp.common.descriptor) TypeValueDescriptor (class in gvasp.common.descriptor)

U

UValueBase (gvasp.common.task.BaseTask attribute)

V

ValueDescriptor (class in gvasp.common.descriptor)

volume (gvasp.common.base.Lattice property)

W

WorkFuncTask (class in gvasp.common.task) write() (gvasp.common.file.ARCFile static method) (gvasp.common.file.CHGBase method) (gvasp.common.file.EIGENVAL method) (gvasp.common.file.INCAR method) (gvasp.common.file.KPOINTS method) (gvasp.common.file.POTCAR method) (gvasp.common.file.XSDFile static method) (gvasp.common.setting.ConfigManager method)

write_from_freq() (gvasp.common.file.MODECAR static method) write_from_POSCAR() (gvasp.common.file.MODECAR static method) write_POSCAR() (gvasp.common.structure.Structure method) write_wrapper() (in module gvasp.common.task)

X

XDATCAR (class in gvasp.common.file)

XSDFile (class in gvasp.common.file) XSDFileNotFoundError