Searched refs:EnlAndGrad (Results 1 – 7 of 7) sorted by relevance
| /dports/science/jdftx/jdftx-1.6.0/jdftx/electronic/ |
| H A D | IonInfo.h | 90 …double EnlAndGrad(const QuantumNumber& qnum, const diagMatrix& Fq, const std::vector<matrix>& Vdag…
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| H A D | IonInfo.cpp | 297 EnlAndGrad(qnum, eVars.F[q], eVars.VdagC[q], HVdagCq); in ionicEnergyAndGrad()
325 double IonInfo::EnlAndGrad(const QuantumNumber& qnum, const diagMatrix& Fq, const std::vector<matri… in EnlAndGrad() function in IonInfo
328 Enlq += species[sp]->EnlAndGrad(qnum, Fq, VdagCq[sp], HVdagCq[sp]); in EnlAndGrad()
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| H A D | SpeciesInfo.h | 101 …double EnlAndGrad(const QuantumNumber& qnum, const diagMatrix& Fq, const matrix& VdagCq, matrix& H…
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| H A D | ElecVars_LCAO.cpp | 194 …iInfo.EnlAndGrad(eInfo.qnums[q], eye(lcao.nBands), VdagC[q], HVdagCq); //non-local pseudopotentials in LCAO()
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| H A D | SpeciesInfo_energy.cpp | 30 double SpeciesInfo::EnlAndGrad(const QuantumNumber& qnum, const diagMatrix& Fq, const matrix& VdagC… in EnlAndGrad() function in SpeciesInfo
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| H A D | DumpExcitationsMoments.cpp | 350 e.iInfo.EnlAndGrad(e.eInfo.qnums[q], e.eVars.F[q], e.eVars.VdagC[q], HVdagCq); in dumpFCI()
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| H A D | ElecVars.cpp | 680 ener.E["Enl"] += qnum.weight * e->iInfo.EnlAndGrad(qnum, Fq, VdagC[q], HVdagCq); in applyHamiltonian()
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