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Searched refs:RefOrbitals (Results 1 – 2 of 2) sorted by relevance

/dports/science/iboview/ibo-view.20150427/src/IboView/
H A DIvIao.cpp653 …RefOrbitals; // orbitals in current subspace which are localized together (i.e., freely mixable w/… in RunIaoAnalysis() local
668 … MakeOrbitalMatrix(COcc, pBasis, &RefOrbitals, ORBMAT_OccupiedOnly | ORBMAT_ClosedOnly, Mem); in RunIaoAnalysis()
674 … MakeOrbitalMatrix(COcc, pBasis, &RefOrbitals, ORBMAT_OccupiedOnly | ORBMAT_AlphaOnly, Mem); in RunIaoAnalysis()
680 MakeOrbitalMatrix(COcc, pBasis, &RefOrbitals, ORBMAT_VirtualOnly, Mem); in RunIaoAnalysis()
694 … MakeOrbitalMatrix(COcc, pBasis, &RefOrbitals, ORBMAT_OccupiedOnly | ORBMAT_AlphaOnly, Mem); in RunIaoAnalysis()
701 … MakeOrbitalMatrix(COcc, pBasis, &RefOrbitals, ORBMAT_OccupiedOnly | ORBMAT_BetaOnly, Mem); in RunIaoAnalysis()
743 Ew[iOcc] = RefOrbitals[iOcc]->info.fEnergy; in RunIaoAnalysis()
820 FOrbital *pOrb = RefOrbitals[iOcc]; in RunIaoAnalysis()
829 RefOrbitals[iOcc]->info.fEnergy = Ew[iOcc]; in RunIaoAnalysis()
H A DIvDocument.cpp930 RefOrbitals.clear(); in MakeOrbitalMatrix()
931 RefOrbitals.reserve(pLastFrame->m_Data.size()); in MakeOrbitalMatrix()
960 RefOrbitals.push_back(pOrb); in MakeOrbitalMatrix()
962 if (RefOrbitals.size() == 0) { in MakeOrbitalMatrix()
969 nOrb2 = RefOrbitals.size(), in MakeOrbitalMatrix()
974 for (uint i = 0; i < RefOrbitals.size(); ++ i) { in MakeOrbitalMatrix()
976 *pOrb = RefOrbitals[i]; in MakeOrbitalMatrix()
1042 RefOrbitals; in MakeOrbitalMoments() local
1096 …Center(RefOrbitals[iOrb]->vDipMom[0], RefOrbitals[iOrb]->vDipMom[1], RefOrbitals[iOrb]->vDipMom[2]… in MakeOrbitalMoments()
1107 RefOrbitals[iOrb]->mQuadMom[i][j] = v; in MakeOrbitalMoments()
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