repulsion.h File Reference

#include <occ/core/atom.h>

Include dependency graph for repulsion.h:

Classes
struct	occ::xtb::RepulsionEnergyGradient

Namespaces
namespace	occ
namespace	occ::xtb

Functions
double	occ::xtb::repulsion_energy (const std::vector< core::Atom > &atoms, const Gfn2Parameters &params)
double	occ::xtb::repulsion_energy_periodic (const std::vector< core::Atom > &atoms, const Gfn2Parameters &params, const std::vector< LatticeImage > &translations)
RepulsionEnergyGradient	occ::xtb::repulsion_energy_and_gradient (const std::vector< core::Atom > &atoms, const Gfn2Parameters &params)