pair_potential.h File Reference

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

Include dependency graph for pair_potential.h:

Namespaces
namespace	occ
namespace	occ::interaction
	interactions energies including CrystalExplorer model energies

Functions
template<int derivative_order = 0>
Mat	occ::interaction::lennard_jones (Eigen::Ref< const Mat3N > positions, Eigen::Ref< const Mat > params)
template<>
Mat	occ::interaction::lennard_jones< 0 > (Eigen::Ref< const Mat3N > positions, Eigen::Ref< const Mat > params)
template<>
Mat	occ::interaction::lennard_jones< 1 > (Eigen::Ref< const Mat3N > positions, Eigen::Ref< const Mat > params)
double	occ::interaction::dreiding_type_hb_correction (double eps, double sigma, const occ::core::Dimer &dimer)