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Searched refs:NumCoreOrbs (Results 1 – 8 of 8) sorted by relevance

/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/
H A DEinsplineSetBuilderReadBands_ESHDF.cpp37 myComm->bcast (NumCoreOrbs);
52 orbitalSet->NumCoreOrbs = NumCoreOrbs;
319 myComm->bcast (NumCoreOrbs);
334 orbitalSet->NumCoreOrbs = NumCoreOrbs;
H A DEinsplineSetBuilderOld.cpp267 myComm->bcast (NumCoreOrbs);
281 orbitalSet->NumCoreOrbs = NumCoreOrbs;
518 myComm->bcast (NumCoreOrbs);
532 orbitalSet->NumCoreOrbs = NumCoreOrbs;
H A DEinsplineSet.h76 int NumValenceOrbs, NumCoreOrbs; variable
84 EinsplineSet() : TwistNum(0), NumValenceOrbs(0), NumCoreOrbs(0) { className = "EinsplineSet"; } in EinsplineSet()
353 NumCoreOrbs = ncores;
H A DEinsplineSetBuilderCommon.cpp882 NumCoreOrbs = 0; in OccupyBands()
890 NumCoreOrbs++; in OccupyBands()
897 …app_log() << "There are " << NumCoreOrbs << " core states and " << NumValenceOrbs << " valence sta… in OccupyBands()
H A Deinspline_helper.hpp377 TinyVector<int, 4> nbands(int(SortBands.size()), n, NumValenceOrbs, NumCoreOrbs); in bcastSortBands()
385 NumCoreOrbs = nbands[3]; in bcastSortBands()
H A DEinsplineSetBuilder.h239 int NumDistinctOrbitals, NumCoreOrbs, NumValenceOrbs; variable
H A DEinsplineSetBuilderESHDF.fft.cpp629 NumCoreOrbs = 0; in OccupyBands_ESHDF()
637 NumCoreOrbs++; in OccupyBands_ESHDF()
644 …app_log() << "There are " << NumCoreOrbs << " core states and " << NumValenceOrbs << " valence sta… in OccupyBands_ESHDF()
/dports/science/wxmacmolplt/wxmacmolplt-7.7-43-g9a46f7a/src/
H A DFiles.cpp2468 NumCoreOrbs, NumOpenOrbs, NumGVBPairs, in OpenGAMESSlog() local
2852 sscanf(LineText, " NORB =%ld NCO =%ld", &test, &NumCoreOrbs); in OpenGAMESSlog()
2853 MainData->InputOptions->SCF->SetGVBNumCoreOrbs(NumCoreOrbs); in OpenGAMESSlog()
2881 for (test=0; test<NumCoreOrbs; ++test) Occupancy[test] = 2.0f; in OpenGAMESSlog()
2893 if (NumCoreOrbs<=0) { in OpenGAMESSlog()
2905 int iorb = NumCoreOrbs; in OpenGAMESSlog()