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Searched refs:occ_ptr (Results 1 – 9 of 9) sorted by relevance

/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/LCAO/
H A DLCAOSpinorBuilder.cpp75 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()
H A DLCAOrbitalBuilder.cpp558 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()
H A DLCAOrbitalBuilder.h81 bool putOccupation(LCAOrbitalSet& spo, xmlNodePtr occ_ptr);
/dports/science/qbox/qbox-public-rel1_73_3/src/
H A DSlaterDet.h85 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
H A DExchangeOperator.cpp424 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_()
H A DEnergyFunctional.cpp468 const double * const occ = sd.occ_ptr(nnbase); in energy()
/dports/graphics/box/box-0.4.0/box/
H A Doccupation.c63 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()
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psi/
H A Dpsi.F2476 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))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psi/
H A Dpsi.F4666 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))