JDFTx  1.4.2
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SpeciesInfo Member List

This is the complete list of members for SpeciesInfo, including all inherited members.

accumNonlocalForces(const ColumnBundle &Cq, const matrix &VdagC, const matrix &E_VdagC, const matrix &grad_CdagOCq, std::vector< vector3<> > &forces) const SpeciesInfo
accumulateAtomicDensity(ScalarFieldTildeArray &nTilde) const SpeciesInfo
accumulateAtomicPotential(ScalarFieldTilde &dTilde) const SpeciesInfo
atomicNumberSpeciesInfo
atomicOrbitalOffset(unsigned iAtom, unsigned n, int l, int m, int s) const SpeciesInfo
atposSpeciesInfo
atposManagedSpeciesInfo
augmentDensityGrid(ScalarFieldArray &n) const SpeciesInfo
augmentDensityGridGrad(const ScalarFieldArray &E_n, std::vector< vector3<> > *forces=0)SpeciesInfo
augmentDensityInit()SpeciesInfo
augmentDensitySpherical(const QuantumNumber &qnum, const diagMatrix &Fq, const matrix &VdagCq)SpeciesInfo
augmentDensitySphericalGrad(const QuantumNumber &qnum, const matrix &VdagCq, matrix &HVdagCq) const SpeciesInfo
augmentOverlap(const ColumnBundle &Cq, ColumnBundle &OCq, matrix *VdagCq=0) const SpeciesInfo
BGW (defined in SpeciesInfo)SpeciesInfofriend
ColumnBundleTransform (defined in SpeciesInfo)SpeciesInfofriend
CommandAddU (defined in SpeciesInfo)SpeciesInfofriend
CommandChargeball (defined in SpeciesInfo)SpeciesInfofriend
CommandIonSpecies (defined in SpeciesInfo)SpeciesInfofriend
CommandSetAtomicRadius (defined in SpeciesInfo)SpeciesInfofriend
CommandSetVDW (defined in SpeciesInfo)SpeciesInfofriend
CommandTauCore (defined in SpeciesInfo)SpeciesInfofriend
CommandWavefunction (defined in SpeciesInfo)SpeciesInfofriend
constraintsSpeciesInfo
coreRadiusSpeciesInfo
dE_dnGSpeciesInfo
Dump (defined in SpeciesInfo)SpeciesInfofriend
ElectronScattering (defined in SpeciesInfo)SpeciesInfofriend
EnlAndGrad(const QuantumNumber &qnum, const diagMatrix &Fq, const matrix &VdagCq, matrix &HVdagCq) const SpeciesInfo
Fhi enum valueSpeciesInfo
FluidSolverParams (defined in SpeciesInfo)SpeciesInfofriend
fromWildcardSpeciesInfo
getLocalForces(const ScalarFieldTilde &ccgrad_Vlocps, const ScalarFieldTilde &ccgrad_rhoIon, const ScalarFieldTilde &ccgrad_nChargeball, const ScalarFieldTilde &ccgrad_nCore, const ScalarFieldTilde &ccgrad_tauCore) const SpeciesInfo
getPSPFormat()SpeciesInfoinline
getV(const ColumnBundle &Cq) const SpeciesInfo
getYlmOverlapMatrix(int l, int j2)SpeciesInfostatic
getYlmToSpinAngleMatrix(int l, int j2)SpeciesInfostatic
initialMagneticMomentsSpeciesInfo
initialOxidationStateSpeciesInfo
IonicMinimizer (defined in SpeciesInfo)SpeciesInfofriend
IonInfo (defined in SpeciesInfo)SpeciesInfofriend
isRelativistic() const SpeciesInfoinline
isUltrasoft() const SpeciesInfoinline
lMaxAtomicOrbitals() const SpeciesInfo
massSpeciesInfo
nameSpeciesInfo
nAtomicOrbitals() const SpeciesInfo
nAtomicOrbitals(int l) const SpeciesInfo
nProjectors() const SpeciesInfoinline
PCM (defined in SpeciesInfo)SpeciesInfofriend
Phonon (defined in SpeciesInfo)SpeciesInfofriend
populationAnalysis(const std::vector< matrix > &RhoAll) const SpeciesInfo
potfilenameSpeciesInfo
print(FILE *fp) const SpeciesInfo
PseudopotentialFormat enum nameSpeciesInfo
pulayfilenameSpeciesInfo
rhoAtom_calc(const std::vector< diagMatrix > &F, const std::vector< ColumnBundle > &C, matrix *rhoAtomPtr) const (defined in SpeciesInfo)SpeciesInfo
rhoAtom_computeU(const matrix *rhoAtomPtr, matrix *U_rhoAtomPtr) const (defined in SpeciesInfo)SpeciesInfo
rhoAtom_forces(const std::vector< diagMatrix > &F, const std::vector< ColumnBundle > &C, const matrix *U_rhoAtomPtr, std::vector< vector3<> > &forces) const (defined in SpeciesInfo)SpeciesInfo
rhoAtom_getV(const ColumnBundle &Cq, const matrix *U_rhoAtomPtr, ColumnBundle &Opsi, matrix &M) const (defined in SpeciesInfo)SpeciesInfo
rhoAtom_grad(const ColumnBundle &Cq, const matrix *U_rhoAtomPtr, ColumnBundle &HCq) const (defined in SpeciesInfo)SpeciesInfo
rhoAtom_initZero(matrix *rhoAtomPtr) const (defined in SpeciesInfo)SpeciesInfo
rhoAtom_nMatrices() const (defined in SpeciesInfo)SpeciesInfo
setAtomicOrbitals(ColumnBundle &Y, bool applyO, int colOffset=0) const SpeciesInfo
setAtomicOrbitals(ColumnBundle &Y, bool applyO, unsigned n, int l, int colOffset=0, int atomColStride=0) const SpeciesInfo
setup(const Everything &) (defined in SpeciesInfo)SpeciesInfo
SpeciesInfo() (defined in SpeciesInfo)SpeciesInfo
sync_atpos()SpeciesInfo
updateLocal(ScalarFieldTilde &Vlocps, ScalarFieldTilde &rhoIon, ScalarFieldTilde &nChargeball, ScalarFieldTilde &nCore, ScalarFieldTilde &tauCore) const SpeciesInfo
UPF enum valueSpeciesInfo
Uspp enum valueSpeciesInfo
VanDerWaals (defined in SpeciesInfo)SpeciesInfofriend
velocitiesSpeciesInfo
WannierMinimizer (defined in SpeciesInfo)SpeciesInfofriend
ZSpeciesInfo
ZfullCoreSpeciesInfo
~SpeciesInfo() (defined in SpeciesInfo)SpeciesInfo