coordination.h File Reference

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

Include dependency graph for coordination.h:

Classes
struct	occ::xtb::CoordinationNumbersWithGradient

Namespaces
namespace	occ
namespace	occ::xtb

Functions
Vec	occ::xtb::gfn_coordination_numbers (const std::vector< core::Atom > &atoms)
Vec	occ::xtb::gfn_coordination_numbers_periodic (const std::vector< core::Atom > &atoms, const std::vector< LatticeImage > &lattice_translations)
CoordinationNumbersWithGradient	occ::xtb::gfn_coordination_numbers_with_gradient (const std::vector< core::Atom > &atoms)