multipole_ints.h File Reference

#include <array>
#include <occ/core/linear_algebra.h>
#include <occ/qm/integral_engine.h>

Include dependency graph for multipole_ints.h:

Namespaces
namespace	occ
namespace	occ::xtb

Typedefs
using	occ::xtb::DipoleGradAO = std::array< MatTriple, 3 >
using	occ::xtb::QuadrupoleGradAO = std::array< MatTriple, 6 >

Functions
MatTriple	occ::xtb::dipole_ao_matrices (qm::IntegralEngine &engine, const Vec3 &origin=Vec3::Zero())
std::array< Mat, 6 >	occ::xtb::quadrupole_ao_matrices (qm::IntegralEngine &engine, const Vec3 &origin=Vec3::Zero())
DipoleGradAO	occ::xtb::dipole_ao_grad (qm::IntegralEngine &engine)
QuadrupoleGradAO	occ::xtb::quadrupole_ao_grad (qm::IntegralEngine &engine)