/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/xrs/ |
H A D | momentum_series.cpp | 32 const size_t Nbf=bas->get_Nbf(); in get()
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H A D | main.cpp | 157 const size_t Nbf=basis.get_Nbf(); in augmented_solution() 159 const size_t Ntot=augbas.get_Nbf(); in augmented_solution() 508 const size_t Nbf=basis.get_Nbf(); in compute_qdep_transitions_fourier() 719 size_t Nbf=basis.get_Nbf(); in load()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/xrs/ |
H A D | momentum_series.cpp | 32 const size_t Nbf=bas->get_Nbf(); in get()
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H A D | main.cpp | 157 const size_t Nbf=basis.get_Nbf(); in augmented_solution() 159 const size_t Ntot=augbas.get_Nbf(); in augmented_solution() 507 const size_t Nbf=basis.get_Nbf(); in compute_qdep_transitions_fourier() 718 size_t Nbf=basis.get_Nbf(); in load()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
H A D | badergrid.cpp | 374 arma::mat bf(basp->get_Nbf(),reggrid[ireg].size()); in regional_overlap() 384 arma::mat Sreg(basp->get_Nbf(),basp->get_Nbf()); in regional_overlap()
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H A D | localize.cpp | 167 for(size_t fi=0;fi<shells[is].get_Nbf();fi++) in atomic_orbital_guess() 191 hlp.c.zeros(basis.get_Nbf()); in atomic_orbital_guess() 214 arma::mat Cat(basis.get_Nbf(),C.n_cols); in atomic_orbital_guess()
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H A D | basislibrary.h | 176 int get_Nbf() const;
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H A D | guess.cpp | 110 std::vector<double> occa(atomic_occupancy(0.5*(nuc.Z-Q),atbas.get_Nbf())); in atomic_guess() 186 size_t Nbf=basis.get_Nbf(); in atomic_guess_wrk()
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H A D | dftgrid.cpp | 3020 Nbf+=basp->get_Nbf(shellinds[ish]); in update_shell_list() 3740 size_t N=basp->get_Nbf(); in eval_overlap() 3785 size_t N=basp->get_Nbf(); in eval_overlap() 3833 size_t N=basp->get_Nbf(); in eval_overlaps() 3881 size_t N=basp->get_Nbf(); in eval_overlap() 3929 size_t N=basp->get_Nbf(); in eval_overlap() 3977 size_t N=basp->get_Nbf(); in eval_tau_overlap() 4026 size_t N=basp->get_Nbf(); in eval_tau_overlap_deriv() 4075 size_t N=basp->get_Nbf(); in eval_hirshfeld_overlap() 4105 size_t N=basp->get_Nbf(); in eval_hirshfeld_overlaps() [all …]
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H A D | eritable.cpp | 205 Nbf=basp->get_Nbf(); in fill()
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H A D | scf-base.cpp | 77 Nbf=basis.get_Nbf(); in SCF() 370 if(chol.get_Nbf()!=basisp->get_Nbf()) { in SCF() 536 fill = (chol_rs.get_Nbf() != basisp->get_Nbf()); in fill_rs() 1119 size_t Ni(shells[is].get_Nbf()); in sapfit_potential() 1120 size_t Nj(shells[js].get_Nbf()); in sapfit_potential() 1166 if(Co.n_rows != basisp->get_Nbf()) in exchange_localization() 2896 const size_t Ntot=augbas.get_Nbf(); in project_orbitals()
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
H A D | badergrid.cpp | 374 arma::mat bf(basp->get_Nbf(),reggrid[ireg].size()); in regional_overlap() 384 arma::mat Sreg(basp->get_Nbf(),basp->get_Nbf()); in regional_overlap()
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H A D | localize.cpp | 167 for(size_t fi=0;fi<shells[is].get_Nbf();fi++) in atomic_orbital_guess() 191 hlp.c.zeros(basis.get_Nbf()); in atomic_orbital_guess() 214 arma::mat Cat(basis.get_Nbf(),C.n_cols); in atomic_orbital_guess()
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H A D | basislibrary.h | 176 int get_Nbf() const;
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H A D | guess.cpp | 110 std::vector<double> occa(atomic_occupancy(0.5*(nuc.Z-Q),atbas.get_Nbf())); in atomic_guess() 186 size_t Nbf=basis.get_Nbf(); in atomic_guess_wrk()
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H A D | dftgrid.cpp | 3020 Nbf+=basp->get_Nbf(shellinds[ish]); in update_shell_list() 3740 size_t N=basp->get_Nbf(); in eval_overlap() 3785 size_t N=basp->get_Nbf(); in eval_overlap() 3833 size_t N=basp->get_Nbf(); in eval_overlaps() 3881 size_t N=basp->get_Nbf(); in eval_overlap() 3929 size_t N=basp->get_Nbf(); in eval_overlap() 3977 size_t N=basp->get_Nbf(); in eval_tau_overlap() 4026 size_t N=basp->get_Nbf(); in eval_tau_overlap_deriv() 4075 size_t N=basp->get_Nbf(); in eval_hirshfeld_overlap() 4105 size_t N=basp->get_Nbf(); in eval_hirshfeld_overlaps() [all …]
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H A D | scf-base.cpp | 79 Nbf=basis.get_Nbf(); in SCF() 356 if(chol.get_Nbf()!=basisp->get_Nbf()) { in SCF() 522 fill = (chol_rs.get_Nbf() != basisp->get_Nbf()); in fill_rs() 1109 size_t Ni(shells[is].get_Nbf()); in sapfit_potential() 1110 size_t Nj(shells[js].get_Nbf()); in sapfit_potential() 1156 if(Co.n_rows != basisp->get_Nbf()) in exchange_localization() 2878 const size_t Ntot=augbas.get_Nbf(); in project_orbitals()
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H A D | eritable.cpp | 205 Nbf=basp->get_Nbf(); in fill()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/external/ |
H A D | fchkpt.cpp | 120 size_t Nbf=basis.get_Nbf(); in write_mo() 155 size_t Nbf=basis.get_Nbf(); in write_density() 208 print("Number of basis functions", (int) basis.get_Nbf(), out); in write_basis()
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H A D | fchkpt_tools.cpp | 703 if((int) bas.get_Nbf() != stor.get_int("Number of basis functions")) { in form_basis() 705 …oss << "\nERKALE basis has " << bas.get_Nbf() << " functions while Gaussian has " << stor.get_int(… in form_basis()
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/external/ |
H A D | fchkpt.cpp | 120 size_t Nbf=basis.get_Nbf(); in write_mo() 155 size_t Nbf=basis.get_Nbf(); in write_density() 208 print("Number of basis functions", (int) basis.get_Nbf(), out); in write_basis()
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H A D | fchkpt_tools.cpp | 703 if((int) bas.get_Nbf() != stor.get_int("Number of basis functions")) { in form_basis() 705 …oss << "\nERKALE basis has " << bas.get_Nbf() << " functions while Gaussian has " << stor.get_int(… in form_basis()
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/emd/ |
H A D | gto_fourier.cpp | 380 const size_t Nbf=bas.get_Nbf(); in eval_emd() 404 size_t Ni=bas.get_Nbf(is); in eval_emd()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/emd/ |
H A D | gto_fourier.cpp | 380 const size_t Nbf=bas.get_Nbf(); in eval_emd() 404 size_t Ni=bas.get_Nbf(is); in eval_emd()
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/test/ |
H A D | chkcompare.cpp | 44 size_t Nbf=bas.get_Nbf(); in check_norm()
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