occ::ints::EcpCentre Struct Reference

All ECP terms on one atom. More...

#include <ecp.h>

Public Attributes
int	atom {-1}
Vec3	origin {0, 0, 0}
int	L {0}
std::vector< EcpPrimitive >	local
std::vector< std::vector< EcpPrimitive > >	semilocal
double	min_zeta {0.0}

Detailed Description

All ECP terms on one atom.

Member Data Documentation

atom

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

L

int occ::ints::EcpCentre::L {0}

local

std::vector<EcpPrimitive> occ::ints::EcpCentre::local

min_zeta

double occ::ints::EcpCentre::min_zeta {0.0}

origin

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

semilocal

std::vector<std::vector<EcpPrimitive> > occ::ints::EcpCentre::semilocal

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

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