| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/xrs/ |
| H A D | xrsscf.h | 62 size_t full_hole_ls(size_t xcatom, uscf_t & sol, double convthr, dft_t dft, bool xch);
64 size_t half_hole_ls(size_t xcatom, uscf_t & sol, double convthr, dft_t dft);
79 std::vector<size_t> atom_list(const BasisSet & basis, size_t xcatom, bool verbose);
91 size_t localize(const BasisSet & basis, int nocc, size_t xcatom, arma::mat & C, const std::string &…
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| H A D | xrsscf-base.cpp | 144 std::vector<size_t> atom_list(const BasisSet & basis, size_t xcatom, bool verbose) { in atom_list() argument
148 if(!basis.get_nucleus(i).bsse && stricmp(basis.get_symbol(i),basis.get_symbol(xcatom))==0) { in atom_list()
151 tmp.S=norm(basis.get_nuclear_coords(i)-basis.get_nuclear_coords(xcatom)); in atom_list()
171 size_t localize(const BasisSet & basis, int nocc, size_t xcatom, arma::mat & C, const std::string &… in localize() argument
190 int Z=basis.get_nucleus(xcatom).Z; in localize()
220 coords_t cen=basis.get_nuclear_coords(xcatom); in localize()
271 printf("\nLocalizing %i orbitals on center %i.\n",nloc,(int) xcatom+1); in localize()
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| H A D | main.cpp | 903 size_t xcatom=get_excited_atom_idx(atoms); in main_guarded() local
1031 icore=localize(basis,noccb,xcatom,sol.Cb,state,iorb); in main_guarded()
1044 icore=localize(basis,nocca,xcatom,sol.Ca,state,iorb); in main_guarded()
1151 std::vector<spectrum_t> sp=compute_transitions(augbas,C_aug,E_aug,xcatom,xcorb,nocc); in main_guarded()
1179 qsp=compute_qdep_transitions_local(augbas,C_aug,E_aug,xcatom,xcorb,nocc,qvals); in main_guarded()
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/xrs/ |
| H A D | xrsscf.h | 62 size_t full_hole_ls(size_t xcatom, uscf_t & sol, double convthr, dft_t dft, bool xch);
64 size_t half_hole_ls(size_t xcatom, uscf_t & sol, double convthr, dft_t dft);
79 std::vector<size_t> atom_list(const BasisSet & basis, size_t xcatom, bool verbose);
91 size_t localize(const BasisSet & basis, int nocc, size_t xcatom, arma::mat & C, const std::string &…
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| H A D | xrsscf-base.cpp | 144 std::vector<size_t> atom_list(const BasisSet & basis, size_t xcatom, bool verbose) { in atom_list() argument
148 if(!basis.get_nucleus(i).bsse && stricmp(basis.get_symbol(i),basis.get_symbol(xcatom))==0) { in atom_list()
151 tmp.S=norm(basis.get_nuclear_coords(i)-basis.get_nuclear_coords(xcatom)); in atom_list()
171 size_t localize(const BasisSet & basis, int nocc, size_t xcatom, arma::mat & C, const std::string &… in localize() argument
190 int Z=basis.get_nucleus(xcatom).Z; in localize()
220 coords_t cen=basis.get_nuclear_coords(xcatom); in localize()
271 printf("\nLocalizing %i orbitals on center %i.\n",nloc,(int) xcatom+1); in localize()
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| H A D | main.cpp | 902 size_t xcatom=get_excited_atom_idx(atoms); in main_guarded() local
1030 icore=localize(basis,noccb,xcatom,sol.Cb,state,iorb); in main_guarded()
1043 icore=localize(basis,nocca,xcatom,sol.Ca,state,iorb); in main_guarded()
1150 std::vector<spectrum_t> sp=compute_transitions(augbas,C_aug,E_aug,xcatom,xcorb,nocc); in main_guarded()
1178 qsp=compute_qdep_transitions_local(augbas,C_aug,E_aug,xcatom,xcorb,nocc,qvals); in main_guarded()
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