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

/dports/science/wxmacmolplt/wxmacmolplt-7.7-43-g9a46f7a/src/
H A DInputData.cpp2897 NumCoreElectrons = -1; in InitData()
2907 if (NewNum>=0) NumCoreElectrons = NewNum; in SetNumCoreElectrons()
2908 return NumCoreElectrons; in SetNumCoreElectrons()
2947 if ((NumCoreElectrons>=0)||Memory||Method||AOInts) test = true; in WriteToFile()
2956 if (NumCoreElectrons >= 0) { in WriteToFile()
2957 sprintf(Out,"NACORE=%ld ", NumCoreElectrons); in WriteToFile()
2960 sprintf(Out,"NBCORE=%ld ", NumCoreElectrons); in WriteToFile()
2996 if (NumCoreElectrons) { in WriteXML()
2997 snprintf(line, kMaxLineLength, "%ld", NumCoreElectrons); in WriteXML()
H A DInputData.h738 long NumCoreElectrons; variable
751 inline long GetNumCoreElectrons(void) const {return NumCoreElectrons;}; in GetNumCoreElectrons()