multipole_damping.h File Reference

#include <occ/core/atom.h>
#include <occ/core/linear_algebra.h>

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Classes
struct	occ::xtb::MultipoleRadiiWithGradient
struct	occ::xtb::DampedCoulomb

Namespaces
namespace	occ
namespace	occ::xtb

Functions
Vec	occ::xtb::multipole_radii (const std::vector< core::Atom > &atoms, const Vec &cn, const Gfn2Parameters &params)
MultipoleRadiiWithGradient	occ::xtb::multipole_radii_with_gradient (const std::vector< core::Atom > &atoms, const Vec &cn, const Gfn2Parameters &params)
DampedCoulomb	occ::xtb::damped_multipole_coulomb (const std::vector< core::Atom > &atoms, const Vec &mp_radii, const Gfn2Parameters &params)