h0_gradient.h File Reference

#include <occ/core/atom.h>
#include <occ/core/linear_algebra.h>
#include <occ/gto/shell.h>
#include <occ/qm/integral_engine.h>
#include <occ/xtb/gamma.h>

Include dependency graph for h0_gradient.h:

Namespaces
namespace	occ
namespace	occ::xtb

Functions
Mat3N	occ::xtb::h0_scc_gradient (const std::vector< core::Atom > &atoms, const Gfn2Parameters &params, const ShellTable &shells, const gto::AOBasis &basis, qm::IntegralEngine &engine, const Mat &S, const Mat &P, const Mat &W, const Vec &V_shell, const Vec &cn, const std::vector< Mat3N > &dcn)