Searched refs:occ_ptr (Results 1 – 9 of 9) sorted by relevance
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/LCAO/ |
H A D | LCAOSpinorBuilder.cpp | 75 xmlNodePtr occ_ptr = nullptr; in loadMO() local 82 occ_ptr = cur; in loadMO() 101 bool success = putFromH5(up, dn, occ_ptr); in loadMO() 116 bool LCAOSpinorBuilder::putFromH5(LCAOrbitalSet& up, LCAOrbitalSet& dn, xmlNodePtr occ_ptr) in putFromH5() argument 176 success = putOccupation(up, occ_ptr); in putFromH5()
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H A D | LCAOrbitalBuilder.cpp | 558 xmlNodePtr occ_ptr = NULL; in loadMO() local 566 occ_ptr = cur; in loadMO() 580 bool success = putOccupation(spo, occ_ptr); in loadMO() 833 bool LCAOrbitalBuilder::putOccupation(LCAOrbitalSet& spo, xmlNodePtr occ_ptr) in putOccupation() argument 847 if (occ_ptr == NULL) in putOccupation() 853 const XMLAttrString o(occ_ptr, "mode"); in putOccupation() 860 putContent(occ_in, occ_ptr); in putOccupation() 871 putContent(Occ, occ_ptr); in putOccupation()
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H A D | LCAOrbitalBuilder.h | 81 bool putOccupation(LCAOrbitalSet& spo, xmlNodePtr occ_ptr);
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/dports/science/qbox/qbox-public-rel1_73_3/src/ |
H A D | SlaterDet.h | 85 const double* occ_ptr(void) const { return &occ_[0]; } in occ_ptr() function 86 const double* occ_ptr(int i) const { return &occ_[i]; } in occ_ptr() function
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H A D | ExchangeOperator.cpp | 424 const double* occ = sdi.occ_ptr(); in compute_exchange_for_general_case_() 600 const double* occ = sdj.occ_ptr(); in compute_exchange_for_general_case_() 1434 const double* occ = sd.occ_ptr(); in compute_exchange_at_gamma_()
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H A D | EnergyFunctional.cpp | 468 const double * const occ = sd.occ_ptr(nnbase); in energy()
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/dports/graphics/box/box-0.4.0/box/ |
H A D | occupation.c | 63 static int Internal_Finalizer(BoxUInt idx, void *my_item, void *occ_ptr) { in Internal_Finalizer() argument 66 BoxOcc *occ = (BoxOcc *) occ_ptr; in Internal_Finalizer()
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psi/ |
H A D | psi.F | 2476 integer psi_ptr,rho_ptr,dng_ptr,rho_all_ptr,occ_ptr 2493 occ_ptr = occ1(1) 2499 occ_ptr = occ2(1) 2510 > occupation_on,dbl_mb(occ_ptr))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psi/ |
H A D | psi.F | 4666 integer psi_ptr,rho_ptr,dng_ptr,rho_all_ptr,occ_ptr 4683 occ_ptr = occ1(1) 4689 occ_ptr = occ2(1) 4700 > occupation_on,dbl_mb(occ_ptr))
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