spin.h File Reference

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

Include dependency graph for spin.h:

Namespaces
namespace	occ
namespace	occ::xtb

Functions
Mat	occ::xtb::spin_coupling_matrix (const std::vector< core::Atom > &atoms, const ShellTable &shells, const Gfn2Parameters &params, double scale=1.0)
	On-site spin-coupling matrix W (n_shells × n_shells, Hartree), block diagonal by atom — the GFN-xTB spin interaction has no inter-atomic part.