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Searched refs:orbel (Results 1 – 5 of 5) sorted by relevance

/dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/
H A D	erifit.h	47 void compute_ERIs(const ElementBasisSet & orbel, arma::mat & eris); 49 void compute_diag_ERIs(const ElementBasisSet & orbel, arma::mat & eris); 52 …void unique_exponent_pairs(const ElementBasisSet & orbel, int am1, int am2, std::vector< std::vect… 54 …void compute_cholesky_T(const ElementBasisSet & orbel, int am1, int am2, arma::mat & eris, arma::v… 57 …void compute_fitint(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, arma::mat & fit… 60 …void compute_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double linthr, … 62 …void compute_diag_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double lin… 65 void orthonormal_ERI_trans(const ElementBasisSet & orbel, double linthr, arma::mat & trans);
H A D	erifit.cpp	44 atoms[0].el=orbel.get_symbol(); in get_basis() 56 blib.add_element(orbel); in orthonormal_ERI_trans() 60 get_basis(basis,blib,orbel); in orthonormal_ERI_trans() 175 blib.add_element(orbel); in compute_ERIs() 179 get_basis(basis,blib,orbel); in compute_ERIs() 188 blib.add_element(orbel); in compute_diag_ERIs() 254 orblib.add_element(orbel); in unique_exponent_pairs() 310 blib.add_element(orbel); in compute_cholesky_T() 388 orblib.add_element(orbel); in compute_fitint() 474 orblib.add_element(orbel); in compute_ERIfit() [all …]
/dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/
H A D	erifit.h	47 void compute_ERIs(const ElementBasisSet & orbel, arma::mat & eris); 49 void compute_diag_ERIs(const ElementBasisSet & orbel, arma::mat & eris); 52 …void unique_exponent_pairs(const ElementBasisSet & orbel, int am1, int am2, std::vector< std::vect… 54 …void compute_cholesky_T(const ElementBasisSet & orbel, int am1, int am2, arma::mat & eris, arma::v… 57 …void compute_fitint(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, arma::mat & fit… 60 …void compute_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double linthr, … 62 …void compute_diag_ERIfit(const BasisSetLibrary & fitlib, const ElementBasisSet & orbel, double lin… 65 void orthonormal_ERI_trans(const ElementBasisSet & orbel, double linthr, arma::mat & trans);
H A D	erifit.cpp	44 atoms[0].el=orbel.get_symbol(); in get_basis() 56 blib.add_element(orbel); in orthonormal_ERI_trans() 60 get_basis(basis,blib,orbel); in orthonormal_ERI_trans() 175 blib.add_element(orbel); in compute_ERIs() 179 get_basis(basis,blib,orbel); in compute_ERIs() 188 blib.add_element(orbel); in compute_diag_ERIs() 254 orblib.add_element(orbel); in unique_exponent_pairs() 310 blib.add_element(orbel); in compute_cholesky_T() 388 orblib.add_element(orbel); in compute_fitint() 474 orblib.add_element(orbel); in compute_ERIfit() [all …]
/dports/editors/texstudio/texstudio-4.1.2/utilities/dictionaries/
H A D	eu_EU-Basque.dic	`107192 orbel/18,1 107193 orbel/1002,7,1`