ecoeffs.h File Reference

#include <array>
#include <cmath>

Include dependency graph for ecoeffs.h:

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Classes
struct	occ::ints::ECoeffs1D< T, A, B >
struct	occ::ints::ECoeffs3D< T, LA, LB >
struct	occ::ints::ECoeffs1DDynamic< T >

Namespaces
namespace	occ
namespace	occ::ints
	Effective core potential (ECP) integrals over Cartesian Gaussians.

Macros
#define	OCC_GPU_ENABLED
#define	OCC_GPU_INLINE   inline

Functions
constexpr int	occ::ints::ncart (int L)
constexpr int	occ::ints::ncartsum (int L)
template<typename T, int A, int B>
OCC_GPU_ENABLED OCC_GPU_INLINE void	occ::ints::compute_e_coeffs_1d (T a, T b, T XAB, ECoeffs1D< T, A, B > &E)
template<typename T, int LA, int LB>
OCC_GPU_ENABLED OCC_GPU_INLINE void	occ::ints::compute_e_coeffs_3d (T a, T b, T Ax, T Ay, T Az, T Bx, T By, T Bz, ECoeffs3D< T, LA, LB > &E)
template<typename T, int LA, int LB>
OCC_GPU_ENABLED OCC_GPU_INLINE void	occ::ints::compute_e_coeffs_3d (T a, T b, const T *A, const T *B, ECoeffs3D< T, LA, LB > &E)
template<typename T>
OCC_GPU_ENABLED void	occ::ints::compute_e_coeffs_1d_dynamic (int la, int lb, T a, T b, T XAB, ECoeffs1DDynamic< T > &E)

Variables
constexpr int	occ::ints::LMAX = 6
constexpr int	occ::ints::E1D_MAX_SIZE = (LMAX + 1) * (LMAX + 1) * (2 * LMAX + 1)

Macro Definition Documentation

OCC_GPU_ENABLED

#define OCC_GPU_ENABLED

OCC_GPU_INLINE

#define OCC_GPU_INLINE   inline