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Searched refs:HVdagCq (Results 1 – 8 of 8) sorted by relevance

/dports/science/jdftx/jdftx-1.6.0/jdftx/electronic/
H A DElecVars_LCAO.cpp95 std::vector<matrix> HVdagCq(e.iInfo.species.size()); in compute() local
96 …e.iInfo.augmentDensitySphericalGrad(qnum, eVars.VdagC[q], HVdagCq); //Contribution via pseudopoten… in compute()
97 e.iInfo.projectGrad(HVdagCq, eVars.C[q], HCq); in compute()
193 std::vector<matrix> HVdagCq(iInfo.species.size()); in LCAO() local
194 …iInfo.EnlAndGrad(eInfo.qnums[q], eye(lcao.nBands), VdagC[q], HVdagCq); //non-local pseudopotentials in LCAO()
195 iInfo.projectGrad(HVdagCq, C[q], HniCq); in LCAO()
233 std::vector<matrix> HVdagCq(iInfo.species.size()); in LCAO() local
234 iInfo.augmentDensitySphericalGrad(eInfo.qnums[q], VdagC[q], HVdagCq); //ultrasoft augmentation in LCAO()
235 iInfo.projectGrad(HVdagCq, C[q], HCq); in LCAO()
H A DIonInfo.cpp296 std::vector<matrix> HVdagCq(species.size()); in ionicEnergyAndGrad() local
297 EnlAndGrad(qnum, eVars.F[q], eVars.VdagC[q], HVdagCq); in ionicEnergyAndGrad()
298 augmentDensitySphericalGrad(qnum, eVars.VdagC[q], HVdagCq); in ionicEnergyAndGrad()
300 for(unsigned sp=0; sp<species.size(); sp++) if(HVdagCq[sp]) in ionicEnergyAndGrad()
302 …species[sp]->accumNonlocalForces(eVars.C[q], eVars.VdagC[q][sp], HVdagCq[sp]*eVars.F[q], grad_Cdag… in ionicEnergyAndGrad()
325 … qnum, const diagMatrix& Fq, const std::vector<matrix>& VdagCq, std::vector<matrix>& HVdagCq) const in EnlAndGrad()
328 Enlq += species[sp]->EnlAndGrad(qnum, Fq, VdagCq[sp], HVdagCq[sp]); in EnlAndGrad()
354 …d(const QuantumNumber& qnum, const std::vector<matrix>& VdagCq, std::vector<matrix>& HVdagCq) const in augmentDensitySphericalGrad()
356 species[sp]->augmentDensitySphericalGrad(qnum, VdagCq[sp], HVdagCq[sp]); in augmentDensitySphericalGrad()
370 void IonInfo::projectGrad(const std::vector<matrix>& HVdagCq, const ColumnBundle& Cq, ColumnBundle&… in projectGrad() argument
[all …]
H A DIonInfo.h90 …qnum, const diagMatrix& Fq, const std::vector<matrix>& VdagCq, std::vector<matrix>& HVdagCq) const;
100 …tumNumber& qnum, const std::vector<matrix>& VdagCq, std::vector<matrix>& HVdagCq) const; //!< prop…
103 …void projectGrad(const std::vector<matrix>& HVdagCq, const ColumnBundle& Cq, ColumnBundle& HCq) co…
H A DSpeciesInfo.h101 …Grad(const QuantumNumber& qnum, const diagMatrix& Fq, const matrix& VdagCq, matrix& HVdagCq) const;
119 …void augmentDensitySphericalGrad(const QuantumNumber& qnum, const matrix& VdagCq, matrix& HVdagCq)…
H A DElecVars.cpp649 std::vector<matrix> HVdagCq(e->iInfo.species.size()); in applyHamiltonian() local
654 …e->iInfo.augmentDensitySphericalGrad(qnum, VdagC[q], HVdagCq); //Contribution via pseudopotential … in applyHamiltonian()
680 ener.E["Enl"] += qnum.weight * e->iInfo.EnlAndGrad(qnum, Fq, VdagC[q], HVdagCq); in applyHamiltonian()
681 if(HCq) e->iInfo.projectGrad(HVdagCq, C[q], HCq); in applyHamiltonian()
H A DSpeciesInfo_augment.cpp230 …augmentDensitySphericalGrad(const QuantumNumber& qnum, const matrix& VdagCq, matrix& HVdagCq) const in augmentDensitySphericalGrad()
298 HVdagCq += E_RhoVdagC; in augmentDensitySphericalGrad()
H A DSpeciesInfo_energy.cpp30 …dGrad(const QuantumNumber& qnum, const diagMatrix& Fq, const matrix& VdagCq, matrix& HVdagCq) const in EnlAndGrad()
44 HVdagCq += MVdagC; in EnlAndGrad()
H A DDumpExcitationsMoments.cpp349 std::vector<matrix> HVdagCq(e.iInfo.species.size()); in dumpFCI() local
350 e.iInfo.EnlAndGrad(e.eInfo.qnums[q], e.eVars.F[q], e.eVars.VdagC[q], HVdagCq); in dumpFCI()
351 e.iInfo.projectGrad(HVdagCq, Cq, H0Cq); //HCq += (nonlocalPS projectors) * Cq in dumpFCI()