| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
| H A D | erifit.cpp | 391 BasisSet orbbas; in compute_fitint() local
392 get_basis(orbbas,orblib,orbel); in compute_fitint()
402 std::vector<GaussianShell> orbsh(orbbas.get_shells()); in compute_fitint()
411 const size_t Norb(orbbas.get_Nbf()); in compute_fitint()
477 BasisSet orbbas; in compute_ERIfit() local
478 get_basis(orbbas,orblib,orbel); in compute_ERIfit()
490 std::vector<GaussianShell> orbsh(orbbas.get_shells()); in compute_ERIfit()
568 BasisSet orbbas; in compute_diag_ERIfit() local
569 get_basis(orbbas,orblib,orbel); in compute_diag_ERIfit()
577 if(fitint.n_rows != orbbas.get_Nbf()*orbbas.get_Nbf()) in compute_diag_ERIfit()
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| H A D | density_fitting.cpp | 59 Nbf=orbbas.get_Nbf(); in fill()
61 Nnuc=orbbas.get_Nnuc(); in fill()
67 orbpairs=orbbas.get_eripairs(Q,M,erithr); in fill()
70 orbshells=orbbas.get_shells(); in fill()
74 maxorbam=orbbas.get_max_am(); in fill()
76 maxorbcontr=orbbas.get_max_Ncontr(); in fill()
78 maxam=std::max(orbbas.get_max_am(),auxbas.get_max_am()); in fill()
79 maxcontr=std::max(orbbas.get_max_Ncontr(),auxbas.get_max_Ncontr()); in fill()
529 size_t DensityFit::memory_estimate(const BasisSet & orbbas, const BasisSet & auxbas, double thr, bo… in memory_estimate() argument
539 std::vector<eripair_t> opairs=orbbas.get_eripairs(Q,M,thr); in memory_estimate()
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| H A D | density_fitting.h | 138 …size_t fill(const BasisSet & orbbas, const BasisSet & auxbas, bool direct, double erithr, double l…
141 …size_t memory_estimate(const BasisSet & orbbas, const BasisSet & auxbas, double erithr, bool direc…
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| H A D | basislibrary.cpp | 750 ElementBasisSet orbbas(*this); in cholesky_set() local
751 orbbas.decontract(); in cholesky_set()
754 ElementBasisSet fitel(orbbas.get_symbol()); in cholesky_set()
757 for(int iam=0;iam<=orbbas.get_max_am();iam++) in cholesky_set()
766 ERIfit::compute_cholesky_T(orbbas,iam,jam,T,exps); in cholesky_set()
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
| H A D | erifit.cpp | 391 BasisSet orbbas; in compute_fitint() local
392 get_basis(orbbas,orblib,orbel); in compute_fitint()
402 std::vector<GaussianShell> orbsh(orbbas.get_shells()); in compute_fitint()
411 const size_t Norb(orbbas.get_Nbf()); in compute_fitint()
477 BasisSet orbbas; in compute_ERIfit() local
478 get_basis(orbbas,orblib,orbel); in compute_ERIfit()
490 std::vector<GaussianShell> orbsh(orbbas.get_shells()); in compute_ERIfit()
568 BasisSet orbbas; in compute_diag_ERIfit() local
569 get_basis(orbbas,orblib,orbel); in compute_diag_ERIfit()
577 if(fitint.n_rows != orbbas.get_Nbf()*orbbas.get_Nbf()) in compute_diag_ERIfit()
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| H A D | density_fitting.cpp | 59 Nbf=orbbas.get_Nbf(); in fill()
61 Nnuc=orbbas.get_Nnuc(); in fill()
67 orbpairs=orbbas.get_eripairs(Q,M,erithr); in fill()
70 orbshells=orbbas.get_shells(); in fill()
74 maxorbam=orbbas.get_max_am(); in fill()
76 maxorbcontr=orbbas.get_max_Ncontr(); in fill()
78 maxam=std::max(orbbas.get_max_am(),auxbas.get_max_am()); in fill()
79 maxcontr=std::max(orbbas.get_max_Ncontr(),auxbas.get_max_Ncontr()); in fill()
529 size_t DensityFit::memory_estimate(const BasisSet & orbbas, const BasisSet & auxbas, double thr, bo… in memory_estimate() argument
539 std::vector<eripair_t> opairs=orbbas.get_eripairs(Q,M,thr); in memory_estimate()
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| H A D | density_fitting.h | 138 …size_t fill(const BasisSet & orbbas, const BasisSet & auxbas, bool direct, double erithr, double l…
141 …size_t memory_estimate(const BasisSet & orbbas, const BasisSet & auxbas, double erithr, bool direc…
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| H A D | basislibrary.cpp | 749 ElementBasisSet orbbas(*this); in cholesky_set() local
750 orbbas.decontract(); in cholesky_set()
753 ElementBasisSet fitel(orbbas.get_symbol()); in cholesky_set()
756 for(int iam=0;iam<=orbbas.get_max_am();iam++) in cholesky_set()
765 ERIfit::compute_cholesky_T(orbbas,iam,jam,T,exps); in cholesky_set()
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