/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
H A D | erifit.cpp | 83 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 …]
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H A D | density_fitting.cpp | 59 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 …]
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H A D | basis.cpp | 287 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() [all …]
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H A D | erichol.cpp | 174 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
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H A D | erichol.h | 71 size_t get_Nbf() const;
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H A D | basis.h | 355 size_t get_Nbf() const; 364 size_t get_Nbf(size_t ind) const; 584 size_t get_Nbf() const;
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
H A D | erifit.cpp | 83 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 …]
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H A D | density_fitting.cpp | 59 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 …]
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H A D | basis.cpp | 287 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() [all …]
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H A D | erichol.cpp | 174 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
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H A D | erichol.h | 71 size_t get_Nbf() const;
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H A D | basis.h | 355 size_t get_Nbf() const; 364 size_t get_Nbf(size_t ind) const; 584 size_t get_Nbf() const;
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/test/ |
H A D | integraltest.cpp | 50 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()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/test/ |
H A D | integraltest.cpp | 50 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()
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/emd/ |
H A D | emd_gto.cpp | 90 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()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/emd/ |
H A D | emd_gto.cpp | 90 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()
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/dports/science/helfem/HelFEM-21461e9/src/harmonic/ |
H A D | main.cpp | 23 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()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/casida/ |
H A D | casida.cpp | 436 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()
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/casida/ |
H A D | casida.cpp | 436 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()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/contrib/ |
H A D | moints.cpp | 566 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()
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/contrib/ |
H A D | moints.cpp | 566 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()
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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/xrs/ |
H A D | bfprod.cpp | 462 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()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/xrs/ |
H A D | bfprod.cpp | 462 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()
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/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/basistool/ |
H A D | pivoted_cholesky_basis.cpp | 214 …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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/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/basistool/ |
H A D | pivoted_cholesky_basis.cpp | 214 …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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