This is the complete list of members for IonInfo, including all inherited members.
augmentDensityGrid(ScalarFieldArray &n) const | IonInfo | |
augmentDensityGridGrad(const ScalarFieldArray &E_n, IonicGradient *forces=0, matrix3<> *Eaug_RRT=0) const | IonInfo | |
augmentDensityInit() const | IonInfo | |
augmentDensitySpherical(const QuantumNumber &qnum, const diagMatrix &Fq, const std::vector< matrix > &VdagCq, const std::vector< matrix > *dVdagCqL=0, const std::vector< matrix > *dVdagCqR=0) const | IonInfo | |
augmentDensitySphericalGrad(const QuantumNumber &qnum, const std::vector< matrix > &VdagCq, std::vector< matrix > &HVdagCq) const | IonInfo | |
augmentOverlap(const ColumnBundle &Cq, ColumnBundle &OCq, std::vector< matrix > *VdagCq=0) const | IonInfo | |
barostat | IonInfo | |
checkPositions() const | IonInfo | |
computeStress | IonInfo | |
coordsType | IonInfo | |
coreOverlapCondition (defined in IonInfo) | IonInfo | |
EnlAndGrad(const QuantumNumber &qnum, const diagMatrix &Fq, const std::vector< matrix > &VdagCq, std::vector< matrix > &HVdagCq) const | IonInfo | |
forces | IonInfo | |
forcesOutputCoords | IonInfo | |
getAtomicOrbitals(int q, bool applyO, int extraCols=0) const | IonInfo | |
getE_nAug() (defined in IonInfo) | IonInfo | |
getZtot() const | IonInfo | |
ionicEnergyAndGrad() | IonInfo | |
ionicGaussianPotentials | IonInfo | |
IonInfo() (defined in IonInfo) | IonInfo | |
ionWidth | IonInfo | |
IonWidthEcut enum value | IonInfo | |
IonWidthFFTbox enum value | IonInfo | |
IonWidthManual enum value | IonInfo | |
ionWidthMethod | IonInfo | |
IonWidthMethod enum name | IonInfo | |
ljOverride | IonInfo | |
nAtomicOrbitals() const | IonInfo | |
nChargeball | IonInfo | |
nCore | IonInfo | |
pairPotentialsAndGrad(class Energies *ener=0, IonicGradient *forces=0, matrix3<> *E_RRT=0) const | IonInfo | |
printPositions(FILE *) const (defined in IonInfo) | IonInfo | |
project(const ColumnBundle &Cq, std::vector< matrix > &VdagCq, matrix *rotExisting=0) const (defined in IonInfo) | IonInfo | |
projectGrad(const std::vector< matrix > &HVdagCq, const ColumnBundle &Cq, ColumnBundle &HCq) const (defined in IonInfo) | IonInfo | |
pspFilenamePatterns | IonInfo | |
rHcommutator(const ColumnBundle &Y, int iDir, const matrix &YdagHY) const | IonInfo | |
rHcommutator(const ColumnBundle &Y1, const ColumnBundle &Y2, const matrix &H12) const | IonInfo | |
rhoAtom_calc(const std::vector< diagMatrix > &F, const std::vector< ColumnBundle > &C, std::vector< matrix > &rhoAtom) const | IonInfo | |
rhoAtom_computeU(const std::vector< matrix > &rhoAtom, std::vector< matrix > &U_rhoAtom) const | IonInfo | |
rhoAtom_forces(const std::vector< diagMatrix > &F, const std::vector< ColumnBundle > &C, const std::vector< matrix > &U_rhoAtom, IonicGradient &forces, matrix3<> *EU_RRT) const | IonInfo | |
rhoAtom_grad(const ColumnBundle &Cq, const std::vector< matrix > &U_rhoAtom, ColumnBundle &HCq) const | IonInfo | |
rhoAtom_initZero(std::vector< matrix > &rhoAtom) const | IonInfo | |
rhoAtom_nMatrices() const | IonInfo | |
rhoIon | IonInfo | |
setE_nAug(const std::vector< matrix > E_nAug) (defined in IonInfo) | IonInfo | |
setup(const Everything &) (defined in IonInfo) | IonInfo | |
shouldPrintForceComponents (defined in IonInfo) | IonInfo | |
species | IonInfo | |
stress | IonInfo | |
tauCore | IonInfo | |
thermostat | IonInfo | |
update(class Energies &) | IonInfo | |
vdWenable | IonInfo | |
vdWscale | IonInfo | |
vdWstyle | IonInfo | |
Vlocps | IonInfo |