JDFTx  1.7.0
IonInfo Member List

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

augmentDensityGrid(ScalarFieldArray &n) constIonInfo
augmentDensityGridGrad(const ScalarFieldArray &E_n, IonicGradient *forces=0, matrix3<> *Eaug_RRT=0) constIonInfo
augmentDensityInit() constIonInfo
augmentDensitySpherical(const QuantumNumber &qnum, const diagMatrix &Fq, const std::vector< matrix > &VdagCq, const std::vector< matrix > *dVdagCqL=0, const std::vector< matrix > *dVdagCqR=0) constIonInfo
augmentDensitySphericalGrad(const QuantumNumber &qnum, const std::vector< matrix > &VdagCq, std::vector< matrix > &HVdagCq) constIonInfo
augmentOverlap(const ColumnBundle &Cq, ColumnBundle &OCq, std::vector< matrix > *VdagCq=0) constIonInfo
barostatIonInfo
checkPositions() constIonInfo
computeStressIonInfo
coordsTypeIonInfo
coreOverlapCondition (defined in IonInfo)IonInfo
EnlAndGrad(const QuantumNumber &qnum, const diagMatrix &Fq, const std::vector< matrix > &VdagCq, std::vector< matrix > &HVdagCq) constIonInfo
forcesIonInfo
forcesOutputCoordsIonInfo
getAtomicOrbitals(int q, bool applyO, int extraCols=0) constIonInfo
getE_nAug() (defined in IonInfo)IonInfo
getZtot() constIonInfo
ionicEnergyAndGrad()IonInfo
ionicGaussianPotentialsIonInfo
IonInfo() (defined in IonInfo)IonInfo
ionWidthIonInfo
IonWidthEcut enum valueIonInfo
IonWidthFFTbox enum valueIonInfo
IonWidthManual enum valueIonInfo
ionWidthMethodIonInfo
IonWidthMethod enum nameIonInfo
ljOverrideIonInfo
nAtomicOrbitals() constIonInfo
nChargeballIonInfo
nCoreIonInfo
pairPotentialsAndGrad(class Energies *ener=0, IonicGradient *forces=0, matrix3<> *E_RRT=0) constIonInfo
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
pspFilenamePatternsIonInfo
rHcommutator(const ColumnBundle &Y, int iDir, const matrix &YdagHY) constIonInfo
rHcommutator(const ColumnBundle &Y1, const ColumnBundle &Y2, const matrix &H12) constIonInfo
rhoAtom_calc(const std::vector< diagMatrix > &F, const std::vector< ColumnBundle > &C, std::vector< matrix > &rhoAtom) constIonInfo
rhoAtom_computeU(const std::vector< matrix > &rhoAtom, std::vector< matrix > &U_rhoAtom) constIonInfo
rhoAtom_forces(const std::vector< diagMatrix > &F, const std::vector< ColumnBundle > &C, const std::vector< matrix > &U_rhoAtom, IonicGradient &forces, matrix3<> *EU_RRT) constIonInfo
rhoAtom_grad(const ColumnBundle &Cq, const std::vector< matrix > &U_rhoAtom, ColumnBundle &HCq) constIonInfo
rhoAtom_initZero(std::vector< matrix > &rhoAtom) constIonInfo
rhoAtom_nMatrices() constIonInfo
rhoIonIonInfo
setE_nAug(const std::vector< matrix > E_nAug) (defined in IonInfo)IonInfo
setup(const Everything &) (defined in IonInfo)IonInfo
shouldPrintForceComponents (defined in IonInfo)IonInfo
speciesIonInfo
stressIonInfo
tauCoreIonInfo
thermostatIonInfo
update(class Energies &)IonInfo
vdWenableIonInfo
vdWscaleIonInfo
vdWstyleIonInfo
VlocpsIonInfo