JDFTx  1.4.2
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
IonInfo Member List

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) const IonInfo
augmentDensityInit() const IonInfo
augmentDensitySpherical(const QuantumNumber &qnum, const diagMatrix &Fq, const std::vector< matrix > &VdagCq) 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
checkPositions() const IonInfo
coordsTypeIonInfo
coreOverlapCondition (defined in IonInfo)IonInfo
EnlAndGrad(const QuantumNumber &qnum, const diagMatrix &Fq, const std::vector< matrix > &VdagCq, std::vector< matrix > &HVdagCq) const IonInfo
forcesIonInfo
forcesOutputCoordsIonInfo
getAtomicOrbitals(int q, bool applyO, int extraCols=0) const IonInfo
getZtot() const IonInfo
ionicEnergyAndGrad(IonicGradient &forces) const IonInfo
IonInfo() (defined in IonInfo)IonInfo
ionWidthIonInfo
IonWidthEcut enum valueIonInfo
IonWidthFFTbox enum valueIonInfo
IonWidthManual enum valueIonInfo
ionWidthMethodIonInfo
IonWidthMethod enum nameIonInfo
nAtomicOrbitals() const IonInfo
nChargeballIonInfo
nCoreIonInfo
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) 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) const IonInfo
rhoAtom_getV(const ColumnBundle &Cq, const std::vector< matrix > &U_rhoAtom, std::vector< ColumnBundle > &Opsi, std::vector< matrix > &M) 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
rhoIonIonInfo
setup(const Everything &) (defined in IonInfo)IonInfo
shouldPrintForceComponents (defined in IonInfo)IonInfo
speciesIonInfo
stressIonInfo
tauCoreIonInfo
update(class Energies &)IonInfo
vdWenableIonInfo
vdWscaleIonInfo
VlocpsIonInfo