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Searched refs:U_rhoAtom (Results 1 – 10 of 10) sorted by relevance

/dports/science/jdftx/jdftx-1.6.0/jdftx/electronic/
H A DIonInfo.h110 …double rhoAtom_computeU(const std::vector<matrix>& rhoAtom, std::vector<matrix>& U_rhoAtom) const;…
111 …void rhoAtom_grad(const ColumnBundle& Cq, const std::vector<matrix>& U_rhoAtom, ColumnBundle& HCq)…
112 …d::vector<diagMatrix>& F, const std::vector<ColumnBundle>& C, const std::vector<matrix>& U_rhoAtom,
H A DIonInfo.cpp291 rhoAtom_forces(eVars.F, eVars.C, eVars.U_rhoAtom, forcesNL, Enl_RRTptr); in ionicEnergyAndGrad()
401 double IonInfo::rhoAtom_computeU(const std::vector<matrix>& rhoAtom, std::vector<matrix>& U_rhoAtom… in rhoAtom_computeU()
403 matrix* U_rhoAtomPtr = U_rhoAtom.data(); in rhoAtom_computeU()
413 void IonInfo::rhoAtom_grad(const ColumnBundle& Cq, const std::vector<matrix>& U_rhoAtom, ColumnBund… in rhoAtom_grad() argument
414 { const matrix* U_rhoAtomPtr = U_rhoAtom.data(); in rhoAtom_grad()
421 …rix>& F, const std::vector<ColumnBundle>& C, const std::vector<matrix>& U_rhoAtom, IonicGradient& … in rhoAtom_forces() argument
422 { const matrix* U_rhoAtomPtr = U_rhoAtom.data(); in rhoAtom_forces()
438 { const matrix* U_rhoAtomPtr = e->eVars.U_rhoAtom.data(); in rHcommutator()
H A DElecVars.h63 …std::vector<matrix> rhoAtom, U_rhoAtom; //!< Atomic density matrices and gradients w.r.t them (for… variable
H A DElecVars.cpp97 iInfo.rhoAtom_initZero(U_rhoAtom); in setup()
179 if(eInfo.hasU) READrhoAtom(U_rhoAtom) in setup()
330 ener.E["U"] = iInfo.rhoAtom_computeU(rhoAtom, U_rhoAtom); in EdensityAndVscloc()
660 e->iInfo.rhoAtom_grad(C[q], U_rhoAtom, HCq); in applyHamiltonian()
H A DSCF.cpp272 v.rhoAtom = (mixDensity ? e.eVars.rhoAtom : e.eVars.U_rhoAtom); in getVariable()
285 (mixDensity ? e.eVars.rhoAtom : e.eVars.U_rhoAtom) = v.rhoAtom; in setVariable()
H A DElecVars_LCAO.cpp94 …if(eInfo.hasU) e.iInfo.rhoAtom_grad(eVars.C[q], eVars.U_rhoAtom, HCq); //Contribution via atomic d… in compute()
H A DDumpBGW.cpp178 e.iInfo.rhoAtom_grad(eVars.C[q], eVars.U_rhoAtom, HCq); in writeVxc()
H A DDumpBGW_dense.cpp214 const matrix* U_rhoPtr = e.eVars.U_rhoAtom.data(); in denseWriteWfn()
H A DDump.cpp390 for(const matrix& m: eVars.U_rhoAtom) m.write(fp); in operator ()()
/dports/science/jdftx/jdftx-1.6.0/jdftx/wannier/
H A Dmain.cpp60 e.iInfo.rhoAtom_initZero(e.eVars.U_rhoAtom); in main()
62 e.iInfo.rhoAtom_computeU(e.eVars.rhoAtom, e.eVars.U_rhoAtom); in main()