Searched refs:NumCoreOrbs (Results 1 – 8 of 8) sorted by relevance
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/ |
H A D | EinsplineSetBuilderReadBands_ESHDF.cpp | 37 myComm->bcast (NumCoreOrbs); 52 orbitalSet->NumCoreOrbs = NumCoreOrbs; 319 myComm->bcast (NumCoreOrbs); 334 orbitalSet->NumCoreOrbs = NumCoreOrbs;
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H A D | EinsplineSetBuilderOld.cpp | 267 myComm->bcast (NumCoreOrbs); 281 orbitalSet->NumCoreOrbs = NumCoreOrbs; 518 myComm->bcast (NumCoreOrbs); 532 orbitalSet->NumCoreOrbs = NumCoreOrbs;
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H A D | EinsplineSet.h | 76 int NumValenceOrbs, NumCoreOrbs; variable 84 EinsplineSet() : TwistNum(0), NumValenceOrbs(0), NumCoreOrbs(0) { className = "EinsplineSet"; } in EinsplineSet() 353 NumCoreOrbs = ncores;
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H A D | EinsplineSetBuilderCommon.cpp | 882 NumCoreOrbs = 0; in OccupyBands() 890 NumCoreOrbs++; in OccupyBands() 897 …app_log() << "There are " << NumCoreOrbs << " core states and " << NumValenceOrbs << " valence sta… in OccupyBands()
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H A D | einspline_helper.hpp | 377 TinyVector<int, 4> nbands(int(SortBands.size()), n, NumValenceOrbs, NumCoreOrbs); in bcastSortBands() 385 NumCoreOrbs = nbands[3]; in bcastSortBands()
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H A D | EinsplineSetBuilder.h | 239 int NumDistinctOrbitals, NumCoreOrbs, NumValenceOrbs; variable
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H A D | EinsplineSetBuilderESHDF.fft.cpp | 629 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()
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/dports/science/wxmacmolplt/wxmacmolplt-7.7-43-g9a46f7a/src/ |
H A D | Files.cpp | 2468 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()
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