| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/casida/ |
| H A D | casida.cpp | 504 BasisSet dfitbas; in coulomb_fit() local
507 dfitbas=basis.density_fitting(); in coulomb_fit()
514 construct_basis(dfitbas,basis.get_nuclei(),fitlib); in coulomb_fit()
518 const size_t Naux=dfitbas.get_Nbf(); in coulomb_fit()
522 std::vector<GaussianShell> auxshells=dfitbas.get_shells(); in coulomb_fit()
526 std::vector<shellpair_t> auxpairs=dfitbas.get_unique_shellpairs(); in coulomb_fit()
539 ERIWorker eri(dfitbas.get_max_am(),dfitbas.get_max_Ncontr()); in coulomb_fit()
613 …ERIWorker eri(std::max(basis.get_max_am(),dfitbas.get_max_am()),std::max(basis.get_max_Ncontr(),df… in coulomb_fit()
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/casida/ |
| H A D | casida.cpp | 504 BasisSet dfitbas; in coulomb_fit() local
507 dfitbas=basis.density_fitting(); in coulomb_fit()
514 construct_basis(dfitbas,basis.get_nuclei(),fitlib); in coulomb_fit()
518 const size_t Naux=dfitbas.get_Nbf(); in coulomb_fit()
522 std::vector<GaussianShell> auxshells=dfitbas.get_shells(); in coulomb_fit()
526 std::vector<shellpair_t> auxpairs=dfitbas.get_unique_shellpairs(); in coulomb_fit()
539 ERIWorker eri(dfitbas.get_max_am(),dfitbas.get_max_Ncontr()); in coulomb_fit()
613 …ERIWorker eri(std::max(basis.get_max_am(),dfitbas.get_max_am()),std::max(basis.get_max_Ncontr(),df… in coulomb_fit()
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/contrib/ |
| H A D | moints.cpp | 564 BasisSet dfitbas; in main_guarded() local
565 construct_basis(dfitbas,basis.get_nuclei(),fitlib); in main_guarded()
566 printf("Auxiliary basis set has %i functions.\n",(int) dfitbas.get_Nbf()); in main_guarded()
571 dfit.fill(basis,dfitbas,false,intthr,fitthr,true); in main_guarded()
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/contrib/ |
| H A D | moints.cpp | 564 BasisSet dfitbas; in main_guarded() local
565 construct_basis(dfitbas,basis.get_nuclei(),fitlib); in main_guarded()
566 printf("Auxiliary basis set has %i functions.\n",(int) dfitbas.get_Nbf()); in main_guarded()
571 dfit.fill(basis,dfitbas,false,intthr,fitthr,true); in main_guarded()
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
| H A D | scf-base.cpp | 308 dfitbas=basisp->density_fitting(); in SCF()
315 construct_basis(dfitbas,basisp->get_nuclei(),fitlib); in SCF()
319 std::string memest=memory_size(dfit.memory_estimate(*basisp,dfitbas,intthr,direct)); in SCF()
331 size_t Npairs=dfit.fill(*basisp,dfitbas,direct,intthr,fitthr,false); in SCF()
439 dfitbas=fitbasv; in set_fitting()
477 std::string memest=memory_size(dfit.memory_estimate(*basisp,dfitbas,intthr,direct)); in fill_rs()
489 size_t Npairs=dfit_rs.fill(*basisp,dfitbas,direct,intthr,fitthr,dfit.Bmat_enabled()); in fill_rs()
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| H A D | scf.h | 219 BasisSet dfitbas; variable
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
| H A D | scf.h | 217 BasisSet dfitbas; variable
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| H A D | scf-base.cpp | 322 dfitbas=basisp->density_fitting(); in SCF()
329 construct_basis(dfitbas,basisp->get_nuclei(),fitlib); in SCF()
333 std::string memest=memory_size(dfit.memory_estimate(*basisp,dfitbas,intthr,direct)); in SCF()
345 size_t Npairs=dfit.fill(*basisp,dfitbas,direct,intthr,fitthr,false); in SCF()
453 dfitbas=fitbasv; in set_fitting()
491 std::string memest=memory_size(dfit.memory_estimate(*basisp,dfitbas,intthr,direct)); in fill_rs()
503 size_t Npairs=dfit_rs.fill(*basisp,dfitbas,direct,intthr,fitthr,dfit.Bmat_enabled()); in fill_rs()
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