23 #include "basislibrary.h"
45 void compute_ERIs(
const BasisSet & basis, 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::vector<shellpair_t> > & pairs, std::vector<double> & exps);
54 void compute_cholesky_T(
const ElementBasisSet & orbel,
int am1,
int am2, arma::mat & eris, arma::vec & exps);
62 void compute_diag_ERIfit(
const BasisSetLibrary & fitlib,
const ElementBasisSet & orbel,
double linthr,
const arma::mat & fitint, arma::mat & fiteri);
65 void orthonormal_ERI_trans(
const ElementBasisSet & orbel,
double linthr, arma::mat & trans);
size_t js
shell index
Definition: erifit.h:38
size_t j
rh function
Definition: erifit.h:36
Basis set library class.
Definition: basislibrary.h:231
Basis set for an element.
Definition: basislibrary.h:102
Basis function pair.
Definition: erifit.h:28
Basis set.
Definition: basis.h:187
size_t idx
Index.
Definition: erifit.h:30
size_t is
shell index
Definition: erifit.h:34
size_t i
lh function
Definition: erifit.h:32