| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/atom/ |
| H A D | integrals.cpp | 337 arma::vec r(fitbas.size()); in integral()
340 if(fitbas[i].l==0) { in integral()
342 r(i)=sqrt(4.0*M_PI)*pow(fitbas[i].zeta,-fitbas[i].n-2)*fact(fitbas[i].n+1); in integral()
345 r(i)*=normalization(fitbas[i].n,fitbas[i].zeta); in integral()
353 r(i)/=sqrt(ERI_unnormalized(fitbas[i],dummy,fitbas[i],dummy)); in integral()
368 arma::mat V(fitbas.size(),fitbas.size()); in coulomb_coul()
374 …unnormalized(fitbas[i],dummy,fitbas[j],dummy)/sqrt(ERI_unnormalized(fitbas[i],dummy,fitbas[i],dumm… in coulomb_coul()
434 arma::mat S(fitbas.size(),fitbas.size()); in coulomb_ovl()
440 double el=overlap(fitbas[i],fitbas[j]); in coulomb_ovl()
450 arma::mat V(fitbas.size(),fitbas.size()); in coulomb_ovl()
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| H A D | integrals.h | 46 arma::mat coulomb(const std::vector<bf_t> & basis, const std::vector<bf_t> & fitbas, const arma::ma…
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/atom/ |
| H A D | integrals.cpp | 337 arma::vec r(fitbas.size()); in integral()
340 if(fitbas[i].l==0) { in integral()
342 r(i)=sqrt(4.0*M_PI)*pow(fitbas[i].zeta,-fitbas[i].n-2)*fact(fitbas[i].n+1); in integral()
345 r(i)*=normalization(fitbas[i].n,fitbas[i].zeta); in integral()
353 r(i)/=sqrt(ERI_unnormalized(fitbas[i],dummy,fitbas[i],dummy)); in integral()
368 arma::mat V(fitbas.size(),fitbas.size()); in coulomb_coul()
374 …unnormalized(fitbas[i],dummy,fitbas[j],dummy)/sqrt(ERI_unnormalized(fitbas[i],dummy,fitbas[i],dumm… in coulomb_coul()
434 arma::mat S(fitbas.size(),fitbas.size()); in coulomb_ovl()
440 double el=overlap(fitbas[i],fitbas[j]); in coulomb_ovl()
450 arma::mat V(fitbas.size(),fitbas.size()); in coulomb_ovl()
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| H A D | integrals.h | 46 arma::mat coulomb(const std::vector<bf_t> & basis, const std::vector<bf_t> & fitbas, const arma::ma…
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
| H A D | erifit.cpp | 395 BasisSet fitbas; in compute_fitint() local
396 get_basis(fitbas,fitlib,orbel); in compute_fitint()
399 fitbas.coulomb_normalize(); in compute_fitint()
481 BasisSet fitbas; in compute_ERIfit() local
482 get_basis(fitbas,fitlib,orbel); in compute_ERIfit()
484 fitbas.coulomb_normalize(); in compute_ERIfit()
499 size_t Nfit(fitbas.get_Nbf()); in compute_ERIfit()
572 BasisSet fitbas; in compute_diag_ERIfit() local
573 get_basis(fitbas,fitlib,orbel); in compute_diag_ERIfit()
575 fitbas.coulomb_normalize(); in compute_diag_ERIfit()
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| H A D | localization.h | 257 …Edmiston(const BasisSet & basis, const BasisSet & fitbas, const arma::mat & C, bool delocalize=fal…
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| H A D | localization.cpp | 1203 Edmiston::Edmiston(const BasisSet & basis, const BasisSet & fitbas, const arma::mat & Cv, bool delo… in Edmiston() argument
1207 if(!fitbas.get_Nbf()) in Edmiston()
1210 dfit.fill(basis,fitbas,true,1e-8,false); in Edmiston()
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| H A D | scf.h | 387 void set_fitting(const BasisSet & fitbas);
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
| H A D | erifit.cpp | 395 BasisSet fitbas; in compute_fitint() local
396 get_basis(fitbas,fitlib,orbel); in compute_fitint()
399 fitbas.coulomb_normalize(); in compute_fitint()
481 BasisSet fitbas; in compute_ERIfit() local
482 get_basis(fitbas,fitlib,orbel); in compute_ERIfit()
484 fitbas.coulomb_normalize(); in compute_ERIfit()
499 size_t Nfit(fitbas.get_Nbf()); in compute_ERIfit()
572 BasisSet fitbas; in compute_diag_ERIfit() local
573 get_basis(fitbas,fitlib,orbel); in compute_diag_ERIfit()
575 fitbas.coulomb_normalize(); in compute_diag_ERIfit()
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| H A D | localization.h | 257 …Edmiston(const BasisSet & basis, const BasisSet & fitbas, const arma::mat & C, bool delocalize=fal…
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| H A D | localization.cpp | 1203 Edmiston::Edmiston(const BasisSet & basis, const BasisSet & fitbas, const arma::mat & Cv, bool delo… in Edmiston() argument
1207 if(!fitbas.get_Nbf()) in Edmiston()
1210 dfit.fill(basis,fitbas,true,1e-8,false); in Edmiston()
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| H A D | scf.h | 383 void set_fitting(const BasisSet & fitbas);
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/xrs/ |
| H A D | main.cpp | 224 BasisSet fitbas=basis.density_fitting(); in augmented_solution() local
225 solver.set_fitting(fitbas); in augmented_solution()
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/xrs/ |
| H A D | main.cpp | 224 BasisSet fitbas=basis.density_fitting(); in augmented_solution() local
225 solver.set_fitting(fitbas); in augmented_solution()
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