| /dports/science/iboview/ibo-view.20150427/src/MicroScf/ |
| H A D | CtFockBuild.h | 56 …rixView &FockC, FMatrixView &FockO, FBasisSet *pBasis, FMatrixView const &COccC, FMatrixView const…
59 …virtual void AccGradient(FMatrixView Gradient, FMatrixView COccC, FMatrixView COccO, FMemoryStack …
83 void BuildFock(FMatrixView &FockC, FMatrixView &FockO, FBasisSet *pBasis, FMatrixView const &COccC,…
99 …void AccFock(FMatrixView &FockC, FMatrixView &FockO, FBasisSet *pBasis, FMatrixView const &COccC, …
100 void AccGradient(FMatrixView Gradient, FMatrixView COccC, FMatrixView COccO, FMemoryStack &Mem);
126 …void AccFock(FMatrixView &FockC, FMatrixView &FockO, FBasisSet *pBasis, FMatrixView const &COccC, …
150 …void AccFock(FMatrixView &FockC, FMatrixView &FockO, FBasisSet *pBasis, FMatrixView const &COccC, …
151 void AccGradient(FMatrixView Gradient, FMatrixView COccC, FMatrixView COccO, FMemoryStack &Mem);
195 …void Make1ixDensity(FMatrixView Jgamma, FMatrixView AuxDen, FMatrixView COccC, FMatrixView COccO, …
209 …void AccFock(FMatrixView &FockC, FMatrixView &FockO, FBasisSet *pBasis, FMatrixView const &COccC, …
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| H A D | CtRhf.cpp | 372 COccC(&Orb(0,0), nAo, WfDecl.nElecB()), in Init() local
376 Scale(COccC, std::sqrt(2.)); // absorb occupation numbers. in Init()
378 Scale(COccC, std::sqrt(1./2.)); in Init()
394 FockBuilders[iBuilder]->AccFock(FockC, FockO, pBasis, COccC, COccO, Flags, Mem); in BuildFock()
442 COccC(nAo, WfDecl.nElecB(), &Mem), in Run() local
445 UpdateOrbitals(Orb, COccC, COccO, DenC, DenO, Fock, ExchO, T1, Mem); in Run()
564 void FHfMethod::UpdateOrbitals(FMatrixView &Orb, FMatrixView &COccC, FMatrixView &COccO, in UpdateOrbitals() argument
577 Move(COccC, FMatrixView(&Orb(0,0), nAo, COccC.nCols)); in UpdateOrbitals()
578 Scale(COccC, std::sqrt(2.)); in UpdateOrbitals()
579 Move(COccO, FMatrixView(&Orb(0,COccC.nCols), nAo, COccO.nCols)); in UpdateOrbitals()
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| H A D | CtFockBuild.cpp | 63 …rixView &FockC, FMatrixView &FockO, FBasisSet *pBasis, FMatrixView const &COccC, FMatrixView const… in AccFock() argument
69 (COccC.nRows == nBf) && in AccFock()
81 void FFockComponentBuilder::AccGradient(FMatrixView Gradient, FMatrixView COccC, FMatrixView COccO,… in AccGradient() argument
323 …ached::Make1ixDensity(FMatrixView jgamma, FMatrixView AuxDen, FMatrixView COccC, FMatrixView COccO… in Make1ixDensity() argument
330 Mxm(Density, COccC, Transpose(COccC)); in Make1ixDensity()
593 void FFockComponentBuilderDfCoulXcCached::AccGradient(FMatrixView Gradient, FMatrixView COccC, FMat… in AccGradient() argument
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| H A D | CtRhf.h | 114 …void UpdateOrbitals(FMatrixView &Orb, FMatrixView &COccC, FMatrixView &COccO, FMatrixView &DenC, F…
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