A contracted Cartesian AO shell as the ECP code sees it. More...

#include <ecp.h>

Public Attributes
int	l {0}
int	atom {-1}
Vec3	origin {0, 0, 0}
std::vector< double >	exponents
std::vector< double >	coeffs

Detailed Description

A contracted Cartesian AO shell as the ECP code sees it.

coeffs are occ's (libcint-normalised) contraction coefficients with the libcint s/p factors 1/(2 sqrt(pi)) and sqrt(3)/(2 sqrt(pi)) folded in, so that coeffs[i] * (x-Ax)^i (y-Ay)^j (z-Az)^k exp(-a_i r_A^2) summed over primitives is the Cartesian basis function occ's other integrals use.

Member Data Documentation

◆ atom

int occ::ints::EcpBasisShell::atom {-1}

◆ coeffs

std::vector<double> occ::ints::EcpBasisShell::coeffs

◆ exponents

std::vector<double> occ::ints::EcpBasisShell::exponents

◆ l

int occ::ints::EcpBasisShell::l {0}

◆ origin

Vec3 occ::ints::EcpBasisShell::origin {0, 0, 0}

The documentation for this struct was generated from the following file:

/home/runner/work/occ/occ/include/occ/ints/ecp.h