#include <array>
#include <memory>
#include <occ/core/linear_algebra.h>
#include <vector>

Include dependency graph for ecp.h:

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Classes
struct	occ::ints::EcpPrimitive
struct	occ::ints::EcpCentre
	All ECP terms on one atom. More...
struct	occ::ints::EcpBasisShell
	A contracted Cartesian AO shell as the ECP code sees it. More...
class	occ::ints::EcpEvaluator
struct	occ::ints::EcpEvaluator::Settings
struct	occ::ints::EcpEvaluator::Variant
	One variant of the integral: shells with angular momenta la' = la + dla, lb' = lb + dlb and primitive coefficients scaled by alpha^ka, beta^kb. More...

Namespaces
namespace	occ
namespace	occ::gto
	evaluation Gaussian-type orbitals, their derivatives etc.
namespace	occ::ints
	Effective core potential (ECP) integrals over Cartesian Gaussians.
namespace	occ::ints::ecp_detail

Functions
std::vector< EcpCentre >	occ::ints::ecp_centres_from_basis (const occ::gto::AOBasis &basis)
std::vector< EcpBasisShell >	occ::ints::ecp_shells_from_basis (const occ::gto::AOBasis &basis)
constexpr int	occ::ints::ecp_cart_index (int i, int j, int k)
	Index of the Cartesian component (i,j,k) in occ's default ordering.
constexpr int	occ::ints::ecp_sym_index (int i, int j)
	Position of d2/dX_i dX_j in the packed xx, xy, xz, yy, yz, zz order of the same-centre second-derivative blocks.
void	occ::ints::ecp_detail::scaled_bessel_i (int lmax, double z, double *out)
	Exponentially scaled modified spherical Bessel functions of the first kind, out[l] = exp(-z) i_l(z) for l = 0..lmax.
void	occ::ints::ecp_detail::boys (int mmax, double T, double *out)
	Boys functions F_m(T), m = 0..mmax.
void	occ::ints::ecp_detail::gfunc (int mmax, double T, double *out)
	G_m(T) = int_0^1 (1-v^2)^m exp(-T(1-v^2)) dv, m = 0..mmax.

Classes

Namespaces