Index

_

__add__() (cluster.Cluster method) (cluster.ClusterSite method) (crystal.GroupOp method) (crystalStars.PairState method) (crystalStars.StarSet method) (PowerExpansion.Taylor3D method) __call__() (GFcalc.GFCrystalcalc method) (PowerExpansion.Taylor3D method) __contains__() (cluster.Cluster method) (crystalStars.StarSet method) __eq__() (cluster.Cluster method) (cluster.ClusterSite method) (crystal.GroupOp method) (crystalStars.PairState method) (OnsagerCalc.vacancyThermoKinetics method) (supercell.Supercell method) __getitem__() (PowerExpansion.Taylor3D method) (supercell.Supercell method) __hash__ (supercell.Supercell attribute) __hash__() (cluster.Cluster method) (cluster.ClusterSite method) (crystal.GroupOp method) (crystalStars.PairState method) (OnsagerCalc.vacancyThermoKinetics method) __iadd__() (crystalStars.StarSet method) (PowerExpansion.Taylor3D method) __imul__() (supercell.Supercell method) __init__() (cluster.Cluster method) (cluster.MonteCarloSampler method) (crystal.Crystal method) (crystalStars.StarSet method) (crystalStars.VectorStarSet method) (GFcalc.GFCrystalcalc method) (OnsagerCalc.Interstitial method) (OnsagerCalc.VacancyMediated method) (PowerExpansion.Taylor2D method) (PowerExpansion.Taylor3D method) (supercell.ClusterSupercell method) (supercell.Supercell method) __initTaylor2Dindexing__() (PowerExpansion.Taylor2D class method) __initTaylor3Dindexing__() (PowerExpansion.Taylor3D class method) __isub__() (PowerExpansion.Taylor3D method) __mul__() (crystal.GroupOp method) (PowerExpansion.Taylor3D method) (supercell.Supercell method) __ne__() (cluster.ClusterSite method) (crystal.GroupOp method) (crystalStars.PairState method) (OnsagerCalc.vacancyThermoKinetics method) (supercell.Supercell method)

__neg__() (cluster.ClusterSite method) (crystalStars.PairState method) (PowerExpansion.Taylor3D method) __pos__() (PowerExpansion.Taylor3D method) __radd__() (PowerExpansion.Taylor3D method) __repr__() (crystal.Crystal method) (OnsagerCalc.vacancyThermoKinetics method) __rmul__() (PowerExpansion.Taylor3D method) (supercell.Supercell method) __rsub__() (PowerExpansion.Taylor3D method) __sane__() (crystal.GroupOp method) (crystalStars.PairState method) (supercell.Supercell method) __setitem__() (PowerExpansion.Taylor3D method) (supercell.Supercell method) __str__() (cluster.Cluster method) (cluster.ClusterSite method) (crystal.Crystal method) (crystal.GroupOp method) (crystalStars.PairState method) (crystalStars.StarSet method) (GFcalc.GFCrystalcalc method) (OnsagerCalc.Interstitial method) (OnsagerCalc.VacancyMediated method) (PowerExpansion.Taylor2D method) (PowerExpansion.Taylor3D method) (supercell.Supercell method) __sub__() (cluster.Cluster method) (crystal.GroupOp method) (crystalStars.PairState method) (PowerExpansion.Taylor3D method) __weakref__ (cluster.Cluster attribute) (cluster.MonteCarloSampler attribute) (crystal.Crystal attribute) (crystalStars.StarSet attribute) (crystalStars.VectorStarSet attribute) (GFcalc.GFCrystalcalc attribute) (OnsagerCalc.Interstitial attribute) (OnsagerCalc.VacancyMediated attribute) (PowerExpansion.Taylor3D attribute) (supercell.ClusterSupercell attribute) (supercell.Supercell attribute) __xor__() (crystalStars.PairState method)

A

addbasis() (crystal.Crystal method) addhdf5() (crystalStars.StarSet method) (crystalStars.VectorStarSet method) (GFcalc.GFCrystalcalc method) (OnsagerCalc.VacancyMediated method) (PowerExpansion.Taylor3D method)

addterms() (PowerExpansion.Taylor3D method) addvacancy() (supercell.ClusterSupercell method) array2PSlist() (in module crystalStars) arrays2vTKdict() (in module OnsagerCalc) automator module

B

bareexpansions() (crystalStars.VectorStarSet method) BCC() (crystal.Crystal class method) biascorrection() (GFcalc.GFCrystalcalc method)

biasexpansions() (crystalStars.VectorStarSet method) BlockInvertOmegaTaylor() (GFcalc.GFCrystalcalc method) BlockRotateOmegaTaylor() (GFcalc.GFCrystalcalc method) BreakdownGroups() (GFcalc.GFCrystalcalc method)

C

calcmetric() (crystal.Crystal method) cart2pos() (crystal.Crystal method) cart2unit() (crystal.Crystal method) center() (crystal.Crystal method) checkinternalsHDF5() (PowerExpansion.Taylor2D class method) (PowerExpansion.Taylor3D class method) chemindex() (crystal.Crystal method) ciR() (supercell.ClusterSupercell method) clearcache() (OnsagerCalc.VacancyMediated method) cluster module Cluster (class in cluster) Cluster_constructor() (cluster.Cluster static method) Cluster_representer() (cluster.Cluster static method) clusterevaluator() (supercell.ClusterSupercell method) ClusterSite (class in cluster)

ClusterSite_constructor() (cluster.ClusterSite static method) ClusterSite_representer() (cluster.ClusterSite static method) ClusterSupercell (class in supercell) coeffproductcoeff() (PowerExpansion.Taylor3D class method) collectcoeff() (PowerExpansion.Taylor3D class method) CombineTensorBasis() (in module crystal) CombineVectorBasis() (in module crystal) constructexpansion() (PowerExpansion.Taylor3D class method) copy() (crystalStars.StarSet method) (PowerExpansion.Taylor3D method) (supercell.Supercell method) crystal module Crystal (class in crystal) crystalStars module

D

defect_chemmapping() (supercell.Supercell method) defectindices() (supercell.Supercell method) definesolute() (supercell.Supercell method) deltaE_trial() (cluster.MonteCarloSampler method) DiagGamma() (GFcalc.GFCrystalcalc method)

diffgenerate() (crystalStars.StarSet method) Diffusivity() (GFcalc.GFCrystalcalc method) diffusivity() (OnsagerCalc.Interstitial method) doublelist2flatlistindex() (in module crystalStars) dumpinternalsHDF5() (PowerExpansion.Taylor2D method) (PowerExpansion.Taylor3D method)

E

E() (cluster.MonteCarloSampler method) eigen() (crystal.GroupOp method) elastodiffusion() (OnsagerCalc.Interstitial method) equivalencemap() (supercell.Supercell method)

evalcluster() (supercell.ClusterSupercell method) evalTScluster() (supercell.ClusterSupercell method) exp_dxq() (GFcalc.GFCrystalcalc method) expandcluster_matrices() (supercell.ClusterSupercell method) expiqx() (supercell.ClusterSupercell method)

F

FCC() (crystal.Crystal class method) fillperiodic() (supercell.Supercell method) flatlistindex2doublelist() (in module crystalStars) FourierTransformJumps() (GFcalc.GFCrystalcalc method) FourthRankIsotropic() (in module crystal) fromcrys() (crystalStars.PairState class method)

fromcrys_latt() (crystalStars.PairState class method) fromcryscart() (cluster.ClusterSite class method) fromcrysunit() (cluster.ClusterSite class method) fromdict() (crystal.Crystal class method) fullkptmesh() (crystal.Crystal method) FullVectorBasis() (crystal.Crystal method)

G

g() (cluster.Cluster method) (cluster.ClusterSite method) (crystalStars.PairState method) g_cart() (crystal.Crystal method) g_direc() (crystal.Crystal static method) g_direc_equivalent() (crystal.Crystal method) g_pos() (crystal.Crystal method) g_tensor() (crystal.Crystal static method) g_vect() (crystal.Crystal static method) gcdlist() (in module crystal) genBZG() (crystal.Crystal method) generate() (crystalStars.StarSet method) (crystalStars.VectorStarSet method) (OnsagerCalc.VacancyMediated method) generateJumpGroupOps() (OnsagerCalc.Interstitial method) generateJumpSymmTensorBasis() (OnsagerCalc.Interstitial method) generatematrices() (OnsagerCalc.VacancyMediated method)

generateouter() (crystalStars.VectorStarSet method) generateSiteGroupOps() (OnsagerCalc.Interstitial method) generateSiteSymmTensorBasis() (OnsagerCalc.Interstitial method) generatetags() (OnsagerCalc.Interstitial method) (OnsagerCalc.VacancyMediated method) gengroup() (crystal.Crystal method) (supercell.Supercell method) genpoint() (crystal.Crystal method) genWyckoffsets() (crystal.Crystal method) GFcalc module GFcalculator() (OnsagerCalc.VacancyMediated method) GFCrystalcalc (class in GFcalc) GFexpansion() (crystalStars.VectorStarSet method) GroupOp (class in crystal) GroupOp_constructor() (crystal.GroupOp static method) GroupOp_representer() (crystal.GroupOp static method)

H

HCP() (crystal.Crystal class method)

I

ident() (crystal.GroupOp class method) ildot() (PowerExpansion.Taylor3D method) inBZ() (crystal.Crystal method) incell() (crystal.GroupOp method) (in module crystal) (supercell.ClusterSupercell method) index() (supercell.ClusterSupercell method) (supercell.Supercell method) indexpos() (supercell.ClusterSupercell method) inhalf() (crystal.GroupOp method) (in module crystal)

interactlist() (OnsagerCalc.VacancyMediated method) Interstitial (class in OnsagerCalc) inv() (crystal.GroupOp method) (PowerExpansion.Taylor3D method) inversecoeff() (PowerExpansion.Taylor3D class method) irdot() (PowerExpansion.Taylor3D method) irotate() (PowerExpansion.Taylor3D method) isotropicFourthRank() (in module crystal) istransition() (cluster.Cluster method) iszero() (crystalStars.PairState method)

J

jumpDipoles() (OnsagerCalc.Interstitial method) jumpnetwork() (crystal.Crystal method) jumpnetwork2lattice() (crystal.Crystal method) jumpnetwork_omega1() (crystalStars.StarSet method)

jumpnetwork_omega2() (crystalStars.StarSet method) jumpnetworkevaluator() (supercell.ClusterSupercell method) jumpnetworkevaluator_vacancy() (supercell.ClusterSupercell method) jumpnetworkYAML() (OnsagerCalc.Interstitial static method)

K

KrogerVink() (supercell.Supercell method)

L

ldot() (PowerExpansion.Taylor3D method) Lij() (OnsagerCalc.VacancyMediated method) loadhdf5() (crystalStars.StarSet class method) (crystalStars.VectorStarSet class method) (GFcalc.GFCrystalcalc class method) (OnsagerCalc.VacancyMediated class method) (PowerExpansion.Taylor3D class method)

losstensors() (OnsagerCalc.Interstitial method)

M

makeclusters() (in module cluster) makedirectmult() (PowerExpansion.Taylor2D class method) (PowerExpansion.Taylor3D class method) makeFCpow() (PowerExpansion.Taylor2D class method) makeindexPowerFC() (PowerExpansion.Taylor2D static method) makeindexPowerYlm() (PowerExpansion.Taylor3D static method) makeLIMBpreene() (OnsagerCalc.VacancyMediated method) makeLprojections() (PowerExpansion.Taylor2D class method) (PowerExpansion.Taylor3D class method) makepowercoeff() (PowerExpansion.Taylor2D class method) (PowerExpansion.Taylor3D class method) makepowFC() (PowerExpansion.Taylor2D class method) makepowYlm() (PowerExpansion.Taylor3D class method) makesites() (supercell.ClusterSupercell method) (supercell.Supercell method) makesupercells() (OnsagerCalc.Interstitial method) (OnsagerCalc.VacancyMediated method) maketracerpreene() (OnsagerCalc.VacancyMediated method)

maketrans() (supercell.Supercell static method) makeTSclusters() (in module cluster) makeVacancyClusters() (in module cluster) makeYlmpow() (PowerExpansion.Taylor3D class method) map2string() (in module automator) maptranslation() (in module crystal) minlattice() (crystal.Crystal method) module automator cluster crystal crystalStars GFcalc OnsagerCalc PowerExpansion supercell MonteCarloSampler (class in cluster) MonteCarloSampler_jit (class in cluster) MonteCarloSampler_param() (in module cluster)

N

ndarray_representer() (in module crystal) negcoeff() (PowerExpansion.Taylor3D class method)

networkcount() (GFcalc.GFCrystalcalc static method) nl() (PowerExpansion.Taylor3D method) nnlist() (crystal.Crystal method)

O

occposlist() (supercell.Supercell method) omegalist() (OnsagerCalc.VacancyMediated method) OnsagerCalc module

optype() (crystal.GroupOp static method) originstateVectorBasisfolddown() (crystalStars.VectorStarSet method)

P

pairdistances() (cluster.Cluster method) PairState (class in crystalStars) PairState_constructor() (crystalStars.PairState static method) PairState_representer() (crystalStars.PairState static method) pos2cart() (crystal.Crystal method) POSCAR() (supercell.Supercell method) POSCAR_occ() (supercell.Supercell method)

PowerExpansion module powexp() (PowerExpansion.Taylor2D class method) (PowerExpansion.Taylor3D class method) preene2betafree() (OnsagerCalc.VacancyMediated static method) ProjectTensorBasis() (in module crystal) PSlist2array() (in module crystalStars)

R

rateexpansions() (crystalStars.VectorStarSet method) ratelist() (OnsagerCalc.Interstitial method) rdot() (PowerExpansion.Taylor3D method) reduce() (crystal.Crystal method) (PowerExpansion.Taylor3D method) reducecoeff() (PowerExpansion.Taylor3D class method)

reducekptmesh() (crystal.Crystal method) remapbasis() (crystal.Crystal method) reorder() (supercell.Supercell method) rotate() (PowerExpansion.Taylor3D method) rotatecoeff() (PowerExpansion.Taylor3D class method) rotatedirections() (PowerExpansion.Taylor2D class method) (PowerExpansion.Taylor3D class method)

S

scalarproductcoeff() (PowerExpansion.Taylor3D class method) separate() (PowerExpansion.Taylor3D method) separatecoeff() (PowerExpansion.Taylor3D class method) setocc() (supercell.Supercell method) SetRates() (GFcalc.GFCrystalcalc method) simpleYAML() (crystal.Crystal method) siteDipoles() (OnsagerCalc.Interstitial method) sitelist() (crystal.Crystal method) sitelistYAML() (OnsagerCalc.Interstitial static method) siteprob() (OnsagerCalc.Interstitial method) starindex() (crystalStars.StarSet method) StarSet (class in crystalStars) start() (cluster.MonteCarloSampler method) stateindex() (crystalStars.StarSet method)

stoichiometry() (supercell.Supercell method) strain() (crystal.Crystal method) sumcoeff() (PowerExpansion.Taylor3D class method) supercell module Supercell (class in supercell) Supercell_occ() (supercell.ClusterSupercell method) supercelltar() (in module automator) symmatch() (crystalStars.StarSet method) symmequivjumplist() (crystalStars.StarSet method) symmratelist() (OnsagerCalc.Interstitial method) SymmRates() (GFcalc.GFCrystalcalc method) SymmTensorBasis() (crystal.Crystal method) (in module crystal)

T

tags2preene() (OnsagerCalc.VacancyMediated method) Taylor2D (class in PowerExpansion) Taylor3D (class in PowerExpansion) TaylorExpandJumps() (GFcalc.GFCrystalcalc method)

tensorproductcoeff() (PowerExpansion.Taylor3D class method) transitions() (cluster.MonteCarloSampler method) transitionstate() (cluster.Cluster method) truncate() (PowerExpansion.Taylor3D method) truncatecoeff() (PowerExpansion.Taylor3D class method)

U

unit2cart() (crystal.Crystal method)

update() (cluster.MonteCarloSampler method)

V

vacancy() (cluster.Cluster method) VacancyMediated (class in OnsagerCalc) vacancyThermoKinetics (class in OnsagerCalc) vacancyThermoKinetics_constructor() (OnsagerCalc.vacancyThermoKinetics static method) vacancyThermoKinetics_representer() (OnsagerCalc.vacancyThermoKinetics static method)

vectlist() (crystal.Crystal static method) VectorBasis() (crystal.Crystal method) (in module crystal) VectorStarSet (class in crystalStars) Voigtstrain() (in module crystal) vTKdict2arrays() (in module OnsagerCalc)

W

Wyckoffpos() (crystal.Crystal method)

Z

zero() (crystalStars.PairState class method)

zeroclean() (in module crystalStars) zeros() (PowerExpansion.Taylor3D class method)