Searched refs:Vtau (Results 1 – 9 of 9) sorted by relevance
/dports/science/jdftx/jdftx-1.6.0/jdftx/electronic/ |
H A D | ExCorr.h | 90 const ScalarFieldArray* tau=0, ScalarFieldArray* Vtau=0, matrix3<>* Exc_RRT=0) const; 94 const ScalarField* tau=0, ScalarField* Vtau=0, matrix3<>* Exc_RRT=0) const;
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H A D | ElecVars.cpp | 178 if(e->exCorr.needsKEdensity()) readDensityArray(Vtau, "Vtau", fnamePattern, e); in setup() 334 ener.E["Exc"] = exCorr(get_nXC(), &Vxc, false, &tau, &Vtau); in EdensityAndVscloc() 345 if(VtauTilde) Vtau.resize(n.size()); in EdensityAndVscloc() 355 if(VtauTilde) Vtau[s] += I(VtauTilde); in EdensityAndVscloc() 358 if(Vtau[0]) e->symm.symmetrize(Vtau); in EdensityAndVscloc() 492 { ColumnBundle VCi = Idag_DiagV_I(D(C[q],iDir), Vtau); in latticeGrad() 655 if(e->exCorr.needsKEdensity() && Vtau[qnum.index()]) //Contribution via orbital KE: in applyHamiltonian() 657 HCq -= (0.5*e->gInfo.dV) * D(Idag_DiagV_I(D(C[q],iDir), Vtau), iDir); in applyHamiltonian()
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H A D | IonInfo.cpp | 245 ScalarFieldArray Vxc(eVars.n.size()), Vtau; in ionicEnergyAndGrad() local 248 e->exCorr(eVars.get_nXC(), &Vxc, false, &eVars.tau, &Vtau); in ionicEnergyAndGrad() 253 …{ ScalarField VtauAvg = (eVars.Vtau.size()==1) ? eVars.Vtau[0] : 0.5*(eVars.Vtau[0]+eVars.Vtau[1]); in ionicEnergyAndGrad()
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H A D | ExCorr.cpp | 620 const ScalarFieldArray* tauPtr, ScalarFieldArray* Vtau, matrix3<>* Exc_RRT) const in operator ()() argument 687 { assert(Vtau); //if computing gradients, all gradients must be computed in operator ()() 688 Vtau->clear(); in operator ()() 917 if(Vtau) *Vtau = E_tau; in operator ()() 924 const ScalarField* tau, ScalarField* Vtau, matrix3<>* Exc_RRT) const in operator ()() argument 928 tau ? &tauArr :0, Vtau ? &VtauArr : 0, Exc_RRT); in operator ()() 930 if(Vtau) *Vtau = VtauArr[0]; in operator ()()
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H A D | ElecVars.h | 61 ScalarFieldArray Vtau; //! Gradient w.r.t kinetic energy density (if meta-GGA) variable
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H A D | SCF.cpp | 269 v.tau = Magnetization::fromSpinDensity(mixDensity ? e.eVars.tau : e.eVars.Vtau); in getVariable() 282 (mixDensity ? e.eVars.tau : e.eVars.Vtau) = Magnetization::toSpinDensity(v.tau); in setVariable()
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H A D | DumpBGW.cpp | 173 if(e.exCorr.needsKEdensity() && eVars.Vtau[eInfo.qnums[q].index()]) //metaGGA KE potential in writeVxc() 175 HCq -= (0.5*gInfo.dV) * D(Idag_DiagV_I(D(eVars.C[q],iDir), eVars.Vtau), iDir); in writeVxc()
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H A D | DumpBGW_dense.cpp | 171 if(e.exCorr.needsKEdensity() && eVars.Vtau[qnum.index()]) in denseWriteWfn() 172 { VtauTilde = Complex(J(eVars.Vtau[qnum.index()])); in denseWriteWfn()
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H A D | Dump.cpp | 258 DUMP_spinCollection(eVars.Vtau, "Vtau") in operator ()()
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