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Searched refs:get_Nbf (Results 1 – 25 of 63) sorted by relevance

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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/
H A Derifit.cpp83 size_t Nbf(basis.get_Nbf()); in compute_ERIs()
122 size_t Ni=shells[is].get_Nbf(); in compute_ERIs()
123 size_t Nj=shells[js].get_Nbf(); in compute_ERIs()
124 size_t Nk=shells[ks].get_Nbf(); in compute_ERIs()
125 size_t Nl=shells[ls].get_Nbf(); in compute_ERIs()
194 size_t Nbf(basis.get_Nbf()); in compute_diag_ERIs()
228 size_t Ni=shells[is].get_Nbf(); in compute_diag_ERIs()
229 size_t Nj=shells[js].get_Nbf(); in compute_diag_ERIs()
524 size_t Ni=fitsh[i].get_Nbf(); in compute_ERIfit()
525 size_t Nj=fitsh[j].get_Nbf(); in compute_ERIfit()
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H A Ddensity_fitting.cpp59 Nbf=orbbas.get_Nbf(); in fill()
60 Naux=auxbas.get_Nbf(); in fill()
111 size_t Ni=auxshells[is].get_Nbf(); in fill()
112 size_t Nj=auxshells[js].get_Nbf(); in fill()
186 size_t Nmu=orbshells[imus].get_Nbf(); in compute_a_munu()
197 size_t Na=auxshells[ia].get_Nbf(); in compute_a_munu()
531 size_t Na=auxbas.get_Nbf(); in memory_estimate()
544 np+=orbbas.get_Nbf(opairs[ip].is)*orbbas.get_Nbf(opairs[ip].js); in memory_estimate()
850 size_t Na=auxshells[ias].get_Nbf(); in forceJ()
852 size_t Nb=auxshells[jas].get_Nbf(); in forceJ()
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H A Dbasis.cpp287 size_t Nbf=get_Nbf(); in coulomb_normalize()
923 size_t Ni=get_Nbf(); in coulomb_overlap()
924 size_t Nj=rhs.get_Nbf(); in coulomb_overlap()
1656 arma::vec Rsq(get_Nbf()); in get_bf_Rsquared()
1918 arma::vec ret(get_Nbf()); in eval_func()
2288 size_t N=get_Nbf(); in kinetic()
2318 size_t N=get_Nbf(); in nuclear()
2365 size_t N=get_Nbf(); in potential()
2710 size_t Nbf=get_Nbf(); in moment()
2798 arma::cube twints(is->get_Nbf(),js->get_Nbf(),kcart.size()); in three_overlap()
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H A Derichol.cpp174 Nbf=basis.get_Nbf(); in fill()
219 size_t Ni(shells[is].get_Nbf()); in fill()
220 size_t Nj(shells[js].get_Nbf()); in fill()
252 size_t Ni(shells[is].get_Nbf()); in fill()
253 size_t Nj(shells[js].get_Nbf()); in fill()
369 max_Nk=basis.get_Nbf(max_ks); in fill()
370 max_Nl=basis.get_Nbf(max_ls); in fill()
419 size_t Ni(shells[is].get_Nbf()); in fill()
420 size_t Nj(shells[js].get_Nbf()); in fill()
613 size_t ERIchol::get_Nbf() const { in get_Nbf() function in ERIchol
H A Derichol.h71 size_t get_Nbf() const;
H A Dbasis.h355 size_t get_Nbf() const;
364 size_t get_Nbf(size_t ind) const;
584 size_t get_Nbf() const;
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/
H A Derifit.cpp83 size_t Nbf(basis.get_Nbf()); in compute_ERIs()
122 size_t Ni=shells[is].get_Nbf(); in compute_ERIs()
123 size_t Nj=shells[js].get_Nbf(); in compute_ERIs()
124 size_t Nk=shells[ks].get_Nbf(); in compute_ERIs()
125 size_t Nl=shells[ls].get_Nbf(); in compute_ERIs()
194 size_t Nbf(basis.get_Nbf()); in compute_diag_ERIs()
228 size_t Ni=shells[is].get_Nbf(); in compute_diag_ERIs()
229 size_t Nj=shells[js].get_Nbf(); in compute_diag_ERIs()
524 size_t Ni=fitsh[i].get_Nbf(); in compute_ERIfit()
525 size_t Nj=fitsh[j].get_Nbf(); in compute_ERIfit()
[all …]
H A Ddensity_fitting.cpp59 Nbf=orbbas.get_Nbf(); in fill()
60 Naux=auxbas.get_Nbf(); in fill()
111 size_t Ni=auxshells[is].get_Nbf(); in fill()
112 size_t Nj=auxshells[js].get_Nbf(); in fill()
186 size_t Nmu=orbshells[imus].get_Nbf(); in compute_a_munu()
197 size_t Na=auxshells[ia].get_Nbf(); in compute_a_munu()
531 size_t Na=auxbas.get_Nbf(); in memory_estimate()
544 np+=orbbas.get_Nbf(opairs[ip].is)*orbbas.get_Nbf(opairs[ip].js); in memory_estimate()
850 size_t Na=auxshells[ias].get_Nbf(); in forceJ()
852 size_t Nb=auxshells[jas].get_Nbf(); in forceJ()
[all …]
H A Dbasis.cpp287 size_t Nbf=get_Nbf(); in coulomb_normalize()
923 size_t Ni=get_Nbf(); in coulomb_overlap()
924 size_t Nj=rhs.get_Nbf(); in coulomb_overlap()
1656 arma::vec Rsq(get_Nbf()); in get_bf_Rsquared()
1918 arma::vec ret(get_Nbf()); in eval_func()
2288 size_t N=get_Nbf(); in kinetic()
2318 size_t N=get_Nbf(); in nuclear()
2365 size_t N=get_Nbf(); in potential()
2710 size_t Nbf=get_Nbf(); in moment()
2798 arma::cube twints(is->get_Nbf(),js->get_Nbf(),kcart.size()); in three_overlap()
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H A Derichol.cpp174 Nbf=basis.get_Nbf(); in fill()
219 size_t Ni(shells[is].get_Nbf()); in fill()
220 size_t Nj(shells[js].get_Nbf()); in fill()
252 size_t Ni(shells[is].get_Nbf()); in fill()
253 size_t Nj(shells[js].get_Nbf()); in fill()
369 max_Nk=basis.get_Nbf(max_ks); in fill()
370 max_Nl=basis.get_Nbf(max_ls); in fill()
419 size_t Ni(shells[is].get_Nbf()); in fill()
420 size_t Nj(shells[js].get_Nbf()); in fill()
613 size_t ERIchol::get_Nbf() const { in get_Nbf() function in ERIchol
H A Derichol.h71 size_t get_Nbf() const;
H A Dbasis.h355 size_t get_Nbf() const;
364 size_t get_Nbf(size_t ind) const;
584 size_t get_Nbf() const;
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/test/
H A Dintegraltest.cpp50 size_t Ni=shells[is].get_Nbf(); in main()
51 size_t Nj=shells[js].get_Nbf(); in main()
52 size_t Nk=shells[ks].get_Nbf(); in main()
53 size_t Nl=shells[ls].get_Nbf(); in main()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/test/
H A Dintegraltest.cpp50 size_t Ni=shells[is].get_Nbf(); in main()
51 size_t Nj=shells[js].get_Nbf(); in main()
52 size_t Nk=shells[ks].get_Nbf(); in main()
53 size_t Nl=shells[ls].get_Nbf(); in main()
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/emd/
H A Demd_gto.cpp90 ret.resize(ret.size()+bas.get_Nbf(idsh[iidsh][0])); in find_identical_functions()
93 for(size_t ifunc=0;ifunc<bas.get_Nbf(idsh[iidsh][0]);ifunc++) in find_identical_functions()
244 for(size_t ind=0;ind<bas.get_Nbf(idsh[iid][0]);ind++) in form_radial()
267 for(size_t ind=0;ind<bas.get_Nbf(idsh[iid][0]);ind++) in form_radial()
284 if(Pv.n_cols!=bas.get_Nbf()) { in GaussianEMDEvaluator()
301 for(size_t ifunc=0;ifunc<bas.get_Nbf(ish);ifunc++) in GaussianEMDEvaluator()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/emd/
H A Demd_gto.cpp90 ret.resize(ret.size()+bas.get_Nbf(idsh[iidsh][0])); in find_identical_functions()
93 for(size_t ifunc=0;ifunc<bas.get_Nbf(idsh[iidsh][0]);ifunc++) in find_identical_functions()
244 for(size_t ind=0;ind<bas.get_Nbf(idsh[iid][0]);ind++) in form_radial()
267 for(size_t ind=0;ind<bas.get_Nbf(idsh[iid][0]);ind++) in form_radial()
284 if(Pv.n_cols!=bas.get_Nbf()) { in GaussianEMDEvaluator()
301 for(size_t ifunc=0;ifunc<bas.get_Nbf(ish);ifunc++) in GaussianEMDEvaluator()
/dports/science/helfem/HelFEM-21461e9/src/harmonic/
H A Dmain.cpp23 size_t get_Nbf(const arma::vec & r, const arma::mat & bf, int noverlap) { in get_Nbf() function
76 size_t Nbf(get_Nbf(r,bf,noverlap)); in overlap()
98 size_t Nbf(get_Nbf(r,bf,noverlap)); in potential()
118 size_t Nbf(get_Nbf(r,bf,noverlap)); in kinetic()
193 size_t Nbf(get_Nbf(r,bf,noverlap)); in main()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/casida/
H A Dcasida.cpp436 const size_t Nbf=basis.get_Nbf(); in transition()
455 const size_t Nbf=basis.get_Nbf(); in transition()
518 const size_t Naux=dfitbas.get_Nbf(); in coulomb_fit()
555 for(size_t ii=0;ii<auxshells[is].get_Nbf();ii++) in coulomb_fit()
556 for(size_t jj=0;jj<auxshells[js].get_Nbf();jj++) { in coulomb_fit()
557 …ls[is].get_first_ind()+ii,auxshells[js].get_first_ind()+jj)=(*erip)[ii*auxshells[js].get_Nbf()+jj]; in coulomb_fit()
558 …ls[js].get_first_ind()+jj,auxshells[is].get_first_ind()+ii)=(*erip)[ii*auxshells[js].get_Nbf()+jj]; in coulomb_fit()
635 size_t Nmu=orbshells[imu].get_Nbf(); in coulomb_fit()
640 size_t Nnu=orbshells[inu].get_Nbf(); in coulomb_fit()
646 size_t Na=auxshells[ia].get_Nbf(); in coulomb_fit()
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/casida/
H A Dcasida.cpp436 const size_t Nbf=basis.get_Nbf(); in transition()
455 const size_t Nbf=basis.get_Nbf(); in transition()
518 const size_t Naux=dfitbas.get_Nbf(); in coulomb_fit()
555 for(size_t ii=0;ii<auxshells[is].get_Nbf();ii++) in coulomb_fit()
556 for(size_t jj=0;jj<auxshells[js].get_Nbf();jj++) { in coulomb_fit()
557 …ls[is].get_first_ind()+ii,auxshells[js].get_first_ind()+jj)=(*erip)[ii*auxshells[js].get_Nbf()+jj]; in coulomb_fit()
558 …ls[js].get_first_ind()+jj,auxshells[is].get_first_ind()+ii)=(*erip)[ii*auxshells[js].get_Nbf()+jj]; in coulomb_fit()
635 size_t Nmu=orbshells[imu].get_Nbf(); in coulomb_fit()
640 size_t Nnu=orbshells[inu].get_Nbf(); in coulomb_fit()
646 size_t Na=auxshells[ia].get_Nbf(); in coulomb_fit()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/contrib/
H A Dmoints.cpp566 printf("Auxiliary basis set has %i functions.\n",(int) dfitbas.get_Nbf()); in main_guarded()
582 if(chol.get_Nbf()!=basis.get_Nbf()) { in main_guarded()
595 size_t Nfull=chol.get_Nbf()*chol.get_Nbf()*chol.get_Naux(); in main_guarded()
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/contrib/
H A Dmoints.cpp566 printf("Auxiliary basis set has %i functions.\n",(int) dfitbas.get_Nbf()); in main_guarded()
582 if(chol.get_Nbf()!=basis.get_Nbf()) { in main_guarded()
595 size_t Nfull=chol.get_Nbf()*chol.get_Nbf()*chol.get_Naux(); in main_guarded()
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/xrs/
H A Dbfprod.cpp462 const size_t Ni_tgt=bas.get_Nbf(is); in spherical_transform()
463 const size_t Nj_tgt=bas.get_Nbf(js); in spherical_transform()
513 size_t Nbf=bas.get_Nbf(); in compute_products()
524 nbf[is]=shells[is].get_Nbf(); in compute_products()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/xrs/
H A Dbfprod.cpp462 const size_t Ni_tgt=bas.get_Nbf(is); in spherical_transform()
463 const size_t Nj_tgt=bas.get_Nbf(js); in spherical_transform()
513 size_t Nbf=bas.get_Nbf(); in compute_products()
524 nbf[is]=shells[is].get_Nbf(); in compute_products()
/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/basistool/
H A Dpivoted_cholesky_basis.cpp214 …g %i linearly independent\n",(int) basis.get_shells().size(),(int) basis.get_Nbf(),arma::min(oe),(… in pivoted_cholesky_basis()
245 …inearly independent\n",(int) redbasis.get_shells().size(),(int) redbasis.get_Nbf(),arma::min(re),(… in pivoted_cholesky_basis()
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/basistool/
H A Dpivoted_cholesky_basis.cpp214 …g %i linearly independent\n",(int) basis.get_shells().size(),(int) basis.get_Nbf(),arma::min(oe),(… in pivoted_cholesky_basis()
245 …inearly independent\n",(int) redbasis.get_shells().size(),(int) redbasis.get_Nbf(),arma::min(re),(… in pivoted_cholesky_basis()

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