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Searched refs:pBasisSet (Results 1 – 5 of 5) sorted by relevance

/dports/science/iboview/ibo-view.20150427/src/IboView/
H A DIvIsoSurface.cpp118 *pBasisSet; member
152 MakeGridValues(&Values(0,iz-iz0), Grid, pData->Orbs, 0, pData->pBasisSet, *pData->pMem); in FGridDataRange()
257 nAo = Orb.pBasisSet->nFn(); in MakeOrbitalBox()
268 …Orb.pAtoms->MakeCartesianMomentMatrix(DipN, *Orb.pBasisSet, *Orb.pBasisSet, CartMom, ExpansionPoin… in MakeOrbitalBox()
284 …Orb.pAtoms->MakeCartesianMomentMatrix(DipN, *Orb.pBasisSet, *Orb.pBasisSet, CartMom, ExpansionPoin… in MakeOrbitalBox()
338 MakeGridValues(Values.pData, Grid, pData->Orbs, 1, pData->pBasisSet, *pData->pMem); in FixOrbitalNormals()
430 MakeGridValues(&Values[0], Grid_, Orbs_, 0, &*Orb.pBasisSet, Mem); in FindIsoSettings()
547 data.pBasisSet = &*pOrbital->pBasisSet; in MakeIsoSurface()
H A DIvOrbitalFile.h110 pBasisSet; member
H A DIvDocument.cpp514 …: FDataSet(Desc_, pAtoms_, pDocument_), pVisConfig(pRefVisConfig), info(info_), pBasisSet(pBasisSe… in FOrbital()
522 pCoeffs.insert(pCoeffs.end(), pCoeffs_, pCoeffs_ + pBasisSet->nFn()); in FOrbital()
955 pBasis2 = pOrb->pBasisSet; in MakeOrbitalMatrix()
957 if (pBasis2 != pOrb->pBasisSet.get()) in MakeOrbitalMatrix()
1040 pBasisSet; in MakeOrbitalMoments() local
1043 MakeOrbitalMatrix(COrb, pBasisSet, &RefOrbitals, 0, Mem); in MakeOrbitalMoments()
1047 nAo = pBasisSet->nFn(); in MakeOrbitalMoments()
1062 …pAtoms->Make1eIntegralMatrixMultiComp(&CartMomMatrices[0], *pBasisSet, *pBasisSet, CartMomFactory,… in MakeOrbitalMoments()
1697 pFrameData->push_back( new FOrbital(Desc, pXmlData->pAtoms, this, pOrbInfo->pBasisSet, in LoadOrbitalFile()
2515 TransformOrbBasisAndCoeffs(pCommonOrbBasis, pOrb->pBasisSet, pOrb->pCoeffs, R, d, Mem); in AlignFrames()
H A DIvDocument.h325 pBasisSet; member
H A DIvOrbitalFile.cpp539 pInfo->pBasisSet = pBasisOrb; in LoadOrbitals()
1745 oi->pBasisSet = pXmlData->pBasisOrb; in LoadMoldenFile()