| /dports/science/gabedit/GabeditSrc251_300720/src/Display/ |
| H A D | OrbitalsNBO.c | 442 gint* nOrbs = NULL; in read_basis_from_a_nbo_output_file() local
477 nOrbs = g_malloc(nShell*sizeof(gint)); in read_basis_from_a_nbo_output_file()
488 if(1!=fscanf(file,"%d",&nOrbs[is])) break; in read_basis_from_a_nbo_output_file()
491 for(k=0;k<nOrbs[is];k++) in read_basis_from_a_nbo_output_file()
497 if(k!=nOrbs[is]) break; in read_basis_from_a_nbo_output_file()
502 if(nOrbs) g_free(nOrbs); in read_basis_from_a_nbo_output_file()
512 if(nOrbs) g_free(nOrbs); in read_basis_from_a_nbo_output_file()
534 if(nOrbs) g_free(nOrbs); in read_basis_from_a_nbo_output_file()
564 for(k=1;k<nOrbs[is];k++) in read_basis_from_a_nbo_output_file()
581 for(k=0;k<nOrbs[is];k++) in read_basis_from_a_nbo_output_file()
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| H A D | OrbitalsDalton.c | 44 gint nOrbs; member
349 basisSymmetry[i].nOrbs = 0; in read_symmetry_basis_from_a_dalton_output_file()
361 basisSymmetry[i].nOrbs = nO[i]; in read_symmetry_basis_from_a_dalton_output_file()
461 gint* nOrbs = NULL; in set_basis_from_a_strbasis() local
482 nOrbs = g_realloc(nOrbs,nBlock*sizeof(gint)); in set_basis_from_a_strbasis()
485 nOrbs[nBlock-1] = nO; in set_basis_from_a_strbasis()
538 printf("nE = %d nO = %d numCenter = %d\n", nExp[i], nOrbs[i], nCents[i]); in set_basis_from_a_strbasis()
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| /dports/science/ergo/ergo-3.8/source/dft/ |
| H A D | sparse_pattern.cc | 175 int nOrbs; in add() local
178 ergoShellsToOrbs(&nRanges, shellRanges, &nOrbs, orbRanges, bis); in add()
180 for(int colBlock=0; colBlock<nOrbs; colBlock++) in add()
185 for(int rowBlock=0; rowBlock<nOrbs; rowBlock++) { in add()
189 column.addIntervals(nOrbs, orbRanges); in add()
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| /dports/science/gabedit/GabeditSrc251_300720/src/Utils/ |
| H A D | UtilsVASP.c | 875 gint nOrbs = 0; in apply_pdos() local
881 if(pnOrbs) nOrbs = *pnOrbs; in apply_pdos()
886 if(fileName && entry_atom && nOrbs>0) in apply_pdos()
892 gint* typesOrbs = g_malloc(nOrbs*sizeof(gint)); in apply_pdos()
899 IpDOS = read_pdos_vasp_xml_file(window, fileName, atom, 1, typesOrbs, nOrbs); in apply_pdos()
967 gint nOrbs = 0; in dos_vasp_win_new() local
987 nOrbs = 0; in dos_vasp_win_new()
988 for(cOrb = g_list_first(listOfOrbTypes); cOrb != NULL; cOrb = cOrb->next) nOrbs++; in dos_vasp_win_new()
990 if(nOrbs<1) return NULL; in dos_vasp_win_new()
994 *pnOrbs = nOrbs; in dos_vasp_win_new()
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/LCAO/ |
| H A D | CuspCorrection.cpp | 165 int nOrbs = Phi.getOrbitalSetSize(); in splitPhiEta() local
173 for (int k = 0; k < nOrbs; k++) in splitPhiEta()
179 for (int k = 0; k < nOrbs; k++) in splitPhiEta()
193 int nOrbs = Phi.getOrbitalSetSize(); in removeSTypeOrbitals() local
201 for (int k = 0; k < nOrbs; k++) in removeSTypeOrbitals()
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| /dports/science/jmol/jmol-14.32.7/src/org/jmol/adapter/readers/quantum/ |
| H A D | QchemReader.java | 489 int nOrbs = getTokens().length; in readESym() local
490 if (nOrbs == 0 || line.startsWith(" Warning")) { in readESym()
498 for (int i = 0, j = 0; i < nOrbs; i++, j += 2) { in readESym()
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| /dports/science/wxmacmolplt/wxmacmolplt-7.7-43-g9a46f7a/src/ |
| H A D | InputData.cpp | 2488 long nOrbs = GetNumOrbs(); in WriteToFile() local
2496 nOrbs = OrbSet->getNumOccupiedAlphaOrbitals(); in WriteToFile()
2497 if (nOrbs <= 0) nOrbs = OrbSet->getNumAlphaOrbitals(); in WriteToFile()
2501 sprintf(Out, "NORB=%ld ", nOrbs); in WriteToFile()
2527 long nOrbs = GetNumOrbs(); in WriteVecGroup() local
2529 nOrbs = OrbSet->getNumOccupiedAlphaOrbitals(); in WriteVecGroup()
2530 if (nOrbs <= 0) nOrbs = OrbSet->getNumAlphaOrbitals(); in WriteVecGroup()
4275 long iline, nVec, nn, nOrbs, pOrb; in WriteVecGroup() local
4277 else nOrbs = NumAlphaOrbs; in WriteVecGroup()
4286 for (long i=0; i<nOrbs; i++) { in WriteVecGroup()
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| H A D | Files.cpp | 1216 long nOrbs = MainData->Basis->GetNumBasisFuncs(false); in OpenMKLFile() local
1218 OrbitalRec *OrbSet = new OrbitalRec(nOrbs, nOrbs, nOrbs); in OpenMKLFile()
1262 for (long iLine=0; iLine < nOrbs; ++iLine) { in OpenMKLFile()
1273 OrbSet->Vectors[(symCount-iSymCount)*nOrbs+iCoef*nOrbs+iLine] = tmpCoef; in OpenMKLFile()
1306 long nOrbs = MainData->Basis->GetNumBasisFuncs(false); in OpenMKLFile() local
1348 for (long iLine=0; iLine < nOrbs; ++iLine) { in OpenMKLFile()
1359 lFrame->Orbs[0]->VectorsB[(symCount-iSymCount)*nOrbs+iCoef*nOrbs+iLine] = tmpCoef; in OpenMKLFile()
1393 lFrame->Orbs[0]->OrbOccupation = new float[nOrbs]; in OpenMKLFile()
1425 if (occCount < nOrbs) in OpenMKLFile()
1449 lFrame->Orbs[0]->OrbOccupationB = new float[nOrbs]; in OpenMKLFile()
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| H A D | orbitals.cpp | 433 long ivec, nVec, nOrbs,n, nAlpha=0, nBeta=0, nScan, nLine, OrbCount; in ReadVecGroup() local
439 nOrbs = 0; in ReadVecGroup()
442 for (; nOrbs<NumBasisFuncs; nOrbs++) { //loop over orbitals, can be up to NumBasisFuncs in ReadVecGroup()
475 nAlpha = nOrbs; in ReadVecGroup()
476 } else nBeta = nOrbs; in ReadVecGroup()
479 if (nOrbs < NumBasisFuncs) Buffer->BackupnLines(1); in ReadVecGroup()
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| /dports/science/iboview/ibo-view.20150427/src/IboView/ |
| H A D | IvMain.cpp | 1040 int nOrbs = int(document->GetCurrentFrame()->m_Data.size() - 1); in onActiveDatasetChanged() local
1041 ui->dial_OrbitalId->setEnabled(nOrbs > 0); in onActiveDatasetChanged()
1042 …if (nOrbs != 0) { // <- without this we may get an infinite loop between the slider's valueChanged… in onActiveDatasetChanged()
1044 ui->dial_OrbitalId->setMaximum(std::max(nOrbs, 1)); in onActiveDatasetChanged()
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