Searched defs:U_rhoAtom (Results 1 – 2 of 2) sorted by relevance
63 …std::vector<matrix> rhoAtom, U_rhoAtom; //!< Atomic density matrices and gradients w.r.t them (for… variable
413 void IonInfo::rhoAtom_grad(const ColumnBundle& Cq, const std::vector<matrix>& U_rhoAtom, ColumnBund… in rhoAtom_grad() argument421 …ector<diagMatrix>& F, const std::vector<ColumnBundle>& C, const std::vector<matrix>& U_rhoAtom, Io… in rhoAtom_forces() argument