/dports/science/jdftx/jdftx-1.6.0/jdftx/electronic/ |
H A D | ElecVars_LCAO.cpp | 95 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()
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H A D | IonInfo.cpp | 296 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 …]
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H A D | IonInfo.h | 90 …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…
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H A D | SpeciesInfo.h | 101 …Grad(const QuantumNumber& qnum, const diagMatrix& Fq, const matrix& VdagCq, matrix& HVdagCq) const; 119 …void augmentDensitySphericalGrad(const QuantumNumber& qnum, const matrix& VdagCq, matrix& HVdagCq)…
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H A D | ElecVars.cpp | 649 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()
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H A D | SpeciesInfo_augment.cpp | 230 …augmentDensitySphericalGrad(const QuantumNumber& qnum, const matrix& VdagCq, matrix& HVdagCq) const in augmentDensitySphericalGrad() 298 HVdagCq += E_RhoVdagC; in augmentDensitySphericalGrad()
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H A D | SpeciesInfo_energy.cpp | 30 …dGrad(const QuantumNumber& qnum, const diagMatrix& Fq, const matrix& VdagCq, matrix& HVdagCq) const in EnlAndGrad() 44 HVdagCq += MVdagC; in EnlAndGrad()
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H A D | DumpExcitationsMoments.cpp | 349 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()
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