 |
JDFTx
1.3.1
|
|
|
JDFTx
1.3.1
|
|
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 | |
| atomicNumber | SpeciesInfo | |
| atomicOrbitalOffset(unsigned iAtom, unsigned n, int l, int m, int s) const | SpeciesInfo | |
| atpos | SpeciesInfo | |
| atposManaged | SpeciesInfo | |
| 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 diagMatrix &Fq, const matrix &VdagCq, matrix &HVdagCq) const | SpeciesInfo | |
| augmentOverlap(const ColumnBundle &Cq, ColumnBundle &OCq, matrix *VdagCq=0) const | SpeciesInfo | |
| CommandAddU (defined in SpeciesInfo) | SpeciesInfo | friend |
| CommandChargeball (defined in SpeciesInfo) | SpeciesInfo | friend |
| CommandIonSpecies (defined in SpeciesInfo) | SpeciesInfo | friend |
| CommandSetVDW (defined in SpeciesInfo) | SpeciesInfo | friend |
| CommandTauCore (defined in SpeciesInfo) | SpeciesInfo | friend |
| CommandWavefunction (defined in SpeciesInfo) | SpeciesInfo | friend |
| constraints | SpeciesInfo | |
| coreRadius | SpeciesInfo | |
| dE_dnG | SpeciesInfo | |
| Dump (defined in SpeciesInfo) | SpeciesInfo | friend |
| EnlAndGrad(const QuantumNumber &qnum, const diagMatrix &Fq, const matrix &VdagCq, matrix &HVdagCq) const | SpeciesInfo | |
| Fhi enum value | SpeciesInfo | |
| fromWildcard | SpeciesInfo | |
| getLocalForces(const ScalarFieldTilde &ccgrad_Vlocps, const ScalarFieldTilde &ccgrad_rhoIon, const ScalarFieldTilde &ccgrad_nChargeball, const ScalarFieldTilde &ccgrad_nCore, const ScalarFieldTilde &ccgrad_tauCore) const | SpeciesInfo | |
| getPSPFormat() | SpeciesInfo | inline |
| getV(const ColumnBundle &Cq, matrix *M=0) const | SpeciesInfo | |
| getYlmOverlapMatrix(int l, int j2) | SpeciesInfo | static |
| getYlmToSpinAngleMatrix(int l, int j2) | SpeciesInfo | static |
| initialMagneticMoments | SpeciesInfo | |
| initialOxidationState | SpeciesInfo | |
| IonicMinimizer (defined in SpeciesInfo) | SpeciesInfo | friend |
| isRelativistic() const | SpeciesInfo | inline |
| lMaxAtomicOrbitals() const | SpeciesInfo | |
| mass | SpeciesInfo | |
| name | SpeciesInfo | |
| nAtomicOrbitals() const | SpeciesInfo | |
| nAtomicOrbitals(int l) const | SpeciesInfo | |
| Phonon (defined in SpeciesInfo) | SpeciesInfo | friend |
| populationAnalysis(const std::vector< matrix > &RhoAll) const | SpeciesInfo | |
| potfilename | SpeciesInfo | |
| print(FILE *fp) const | SpeciesInfo | |
| PseudopotentialFormat enum name | SpeciesInfo | |
| pulayfilename | SpeciesInfo | |
| 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 &psi, 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 value | SpeciesInfo | |
| Uspp enum value | SpeciesInfo | |
| VanDerWaals (defined in SpeciesInfo) | SpeciesInfo | friend |
| velocities | SpeciesInfo | |
| WannierMinimizer (defined in SpeciesInfo) | SpeciesInfo | friend |
| Z | SpeciesInfo | |
| ZfullCore | SpeciesInfo | |
| ~SpeciesInfo() (defined in SpeciesInfo) | SpeciesInfo |