periodic_gamma.h File Reference

#include <occ/core/atom.h>
#include <occ/core/linear_algebra.h>
#include <occ/xtb/periodic.h>
#include <vector>

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Classes
struct	occ::xtb::EwaldGammaData

Namespaces
namespace	occ
namespace	occ::xtb

Functions
EwaldGammaData	occ::xtb::build_ewald_data (const PeriodicSystem &sys, double tol=1e-10, double alpha_user=0.0, double residual_cutoff=0.0)
Mat	occ::xtb::periodic_klopman_ohno_gamma (const PeriodicSystem &sys, const ShellTable &shells, const Gfn2Parameters &params, const EwaldGammaData &ewald)
Mat	occ::xtb::periodic_klopman_ohno_gamma_direct (const PeriodicSystem &sys, const ShellTable &shells, const Gfn2Parameters &params, double cutoff_bohr)