gamma.h File Reference

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

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Classes
struct	occ::xtb::ShellTable

Namespaces
namespace	occ
namespace	occ::xtb

Functions
ShellTable	occ::xtb::build_shell_table (const std::vector< core::Atom > &atoms, const Gfn2Parameters &params)
Mat	occ::xtb::klopman_ohno_gamma (const std::vector< core::Atom > &atoms, const ShellTable &shells, const Gfn2Parameters &params)
Mat3N	occ::xtb::klopman_ohno_gamma_energy_gradient (const std::vector< core::Atom > &atoms, const ShellTable &shells, const Gfn2Parameters &params, const Mat &gamma_matrix, const Vec &qsh)
Vec	occ::xtb::eeq_initial_shell_charges (const std::vector< core::Atom > &atoms, const ShellTable &shells, double total_charge)
Vec	occ::xtb::eeq_initial_shell_charges_periodic (const std::vector< core::Atom > &atoms, const ShellTable &shells, const Mat3 &lattice_bohr, double total_charge)