Searched defs:orbel (Results 1 – 2 of 2) sorted by relevance
| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
| H A D | erifit.cpp | 34 void get_basis(BasisSet & basis, const BasisSetLibrary & blib, const ElementBasisSet & orbel) { in get_basis()
53 void orthonormal_ERI_trans(const ElementBasisSet & orbel, double linthr, arma::mat & trans) { in orthonormal_ERI_trans()
172 void compute_ERIs(const ElementBasisSet & orbel, arma::mat & eris) { in compute_ERIs()
185 void compute_diag_ERIs(const ElementBasisSet & orbel, arma::mat & eris) { in compute_diag_ERIs()
251 …void unique_exponent_pairs(const ElementBasisSet & orbel, int am1, int am2, std::vector< std::vect… in unique_exponent_pairs()
307 …void compute_cholesky_T(const ElementBasisSet & orbel, int am1, int am2, arma::mat & eris, arma::v… in compute_cholesky_T()
385 …void compute_fitint(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, arma::mat & fit… in compute_fitint()
471 …void compute_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double linthr, … in compute_ERIfit()
562 …void compute_diag_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double lin… in compute_diag_ERIfit()
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
| H A D | erifit.cpp | 34 void get_basis(BasisSet & basis, const BasisSetLibrary & blib, const ElementBasisSet & orbel) { in get_basis()
53 void orthonormal_ERI_trans(const ElementBasisSet & orbel, double linthr, arma::mat & trans) { in orthonormal_ERI_trans()
172 void compute_ERIs(const ElementBasisSet & orbel, arma::mat & eris) { in compute_ERIs()
185 void compute_diag_ERIs(const ElementBasisSet & orbel, arma::mat & eris) { in compute_diag_ERIs()
251 …void unique_exponent_pairs(const ElementBasisSet & orbel, int am1, int am2, std::vector< std::vect… in unique_exponent_pairs()
307 …void compute_cholesky_T(const ElementBasisSet & orbel, int am1, int am2, arma::mat & eris, arma::v… in compute_cholesky_T()
385 …void compute_fitint(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, arma::mat & fit… in compute_fitint()
471 …void compute_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double linthr, … in compute_ERIfit()
562 …void compute_diag_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double lin… in compute_diag_ERIfit()
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