Searched refs:basissize (Results 1 – 9 of 9) sorted by relevance
| /dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/converter/ |
| H A D | heg2qmc.cpp | 41 int basissize, int outprec);
51 int* shells, int nshells, int basissize, int outprec);
322 int basissize=(nmo+1)/2; in main() local
326 if ( k2[idx[0]]==0 && 2*basissize==nmo ) basissize+=1; in main()
336 write_orb(oname, twist, basissize, nmo, k2[idx[0]]); in main()
343 shells, nshells, basissize, outprec); in main()
413 int basissize, int outprec) { in write_basis() argument
429 for (int i=0; i < basissize; i++) { in write_basis()
602 for ( int j=1; j <= 2*basissize; j++ ) { in write_orb()
609 for ( int j=1; j <= 2*basissize; j++ ) { in write_orb()
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| H A D | heg2qmcc.cpp | 41 int basissize, int outprec);
279 int basissize=nmo; in main() local
282 write_basis(oname, twist.str(), kx, ky, kz, idx, basissize, outprec); in main()
371 int basissize, int outprec) { in write_basis() argument
381 for (int i=0; i < basissize; i++) { in write_basis()
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| H A D | g03tools.cpp | 373 int basissize = alphamo[0].size(); in g03_fix_form() local
379 if ( norb > basissize ) norb = basissize; in g03_fix_form()
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| H A D | sqd2qmc.cpp | 930 int basissize=0; in main() local
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/libxtp/ |
| H A D | threecenter.cc | 29 void TCMatrix_gwbse::Initialize(Index basissize, Index mmin, Index mmax,
39 auxbasissize_ = basissize;
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/libxtp/ |
| H A D | threecenter.cc | 29 void TCMatrix_gwbse::Initialize(Index basissize, Index mmin, Index mmax, in Initialize() argument
39 auxbasissize_ = basissize; in Initialize()
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/include/votca/xtp/ |
| H A D | threecenter.h | 91 void Initialize(Index basissize, Index mmin, Index mmax, Index nmin,
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/include/votca/xtp/ |
| H A D | threecenter.h | 91 void Initialize(Index basissize, Index mmin, Index mmax, Index nmin,
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| /dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/wavefunction/ |
| H A D | Jastrow2_wf.cpp | 671 Array1 <int> &basissize) { in getEIbasisPlotInfo()
674 basissize.Resize(natoms); in getEIbasisPlotInfo()
675 basissize=0; in getEIbasisPlotInfo()
680 basissize(at)+=eibasis(bb)->nfunc(); in getEIbasisPlotInfo()
1773 Array1 <int> basissize; in plot1DInternals() local
1774 parent->group(g).getEIbasisPlotInfo(atomnames,basissize); in plot1DInternals()
1800 basisstart(kind+1)=basisstart(kind)+basissize(unique_atoms(kind)); in plot1DInternals()
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