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JDFTx
1.7.0
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JDFTx
1.7.0
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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 | 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 | |
| getZtot() const | IonInfo | |
| ionicEnergyAndGrad() | 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 | |
| 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 | |
| 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 | |
| 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 |