eri3.h File Reference

#include <occ/ints/kernels.h>
#include <stdexcept>
#include <string>

Include dependency graph for eri3.h:

Namespaces
namespace	occ
namespace	occ::ints

Macros
#define	DISPATCH_3C(LA, LB, LC)

Functions
template<typename T , int LA, int LB, int LC, typename BoysParams = BoysParamsDefault>
OCC_GPU_ENABLED void	occ::ints::eri3c_primitive (T a, T b, T gamma, const T *A, const T *B, const T *C, const T *boys_table, T *integrals)
	3-center ERI primitive integral (μν|P) Uses templated RInts for efficiency (no dynamic allocation)
template<typename T , int LA, int LB, int LC, typename BoysParams = BoysParamsDefault>
void	occ::ints::eri3c_contracted (int na_prim, int nb_prim, int nc_prim, const T *exponents_a, const T *exponents_b, const T *exponents_c, const T *coeffs_a, const T *coeffs_b, const T *coeffs_c, const T *A, const T *B, const T *C, const T *boys_table, T *integrals)
	3-center ERI contracted integral (μν|P) for shell triple
template<typename T , typename BoysParams = BoysParamsDefault>
void	occ::ints::eri3c_dispatch (int la, int lb, int lc, int na_prim, int nb_prim, int nc_prim, const T *exponents_a, const T *exponents_b, const T *exponents_c, const T *coeffs_a, const T *coeffs_b, const T *coeffs_c, const T *A, const T *B, const T *C, const T *boys_table, T *integrals)
	Dispatch to templated 3c ERI kernel based on runtime angular momenta.

Macro Definition Documentation

DISPATCH_3C

#define DISPATCH_3C	(		LA,
			LB,
			LC
	)

Value:

        if (la == LA && lb == LB && lc == LC) { \
            eri3c_contracted<T, LA, LB, LC, BoysParams>( \
                na_prim, nb_prim, nc_prim, \
                exponents_a, exponents_b, exponents_c, \
                coeffs_a, coeffs_b, coeffs_c, \
                A, B, C, boys_table, integrals); \
            return; \
        }