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Searched refs:get_Nbf (Results 26 – 50 of 63) sorted by relevance

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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/xrs/
H A Dmomentum_series.cpp32 const size_t Nbf=bas->get_Nbf(); in get()
H A Dmain.cpp157 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()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/xrs/
H A Dmomentum_series.cpp32 const size_t Nbf=bas->get_Nbf(); in get()
H A Dmain.cpp157 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()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/
H A Dbadergrid.cpp374 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()
H A Dlocalize.cpp167 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()
H A Dbasislibrary.h176 int get_Nbf() const;
H A Dguess.cpp110 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()
H A Ddftgrid.cpp3020 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 …]
H A Deritable.cpp205 Nbf=basp->get_Nbf(); in fill()
H A Dscf-base.cpp77 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()
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/
H A Dbadergrid.cpp374 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()
H A Dlocalize.cpp167 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()
H A Dbasislibrary.h176 int get_Nbf() const;
H A Dguess.cpp110 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()
H A Ddftgrid.cpp3020 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 …]
H A Dscf-base.cpp79 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()
H A Deritable.cpp205 Nbf=basp->get_Nbf(); in fill()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/external/
H A Dfchkpt.cpp120 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()
H A Dfchkpt_tools.cpp703 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()
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/external/
H A Dfchkpt.cpp120 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()
H A Dfchkpt_tools.cpp703 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()
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/emd/
H A Dgto_fourier.cpp380 const size_t Nbf=bas.get_Nbf(); in eval_emd()
404 size_t Ni=bas.get_Nbf(is); in eval_emd()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/emd/
H A Dgto_fourier.cpp380 const size_t Nbf=bas.get_Nbf(); in eval_emd()
404 size_t Ni=bas.get_Nbf(is); in eval_emd()
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/test/
H A Dchkcompare.cpp44 size_t Nbf=bas.get_Nbf(); in check_norm()

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