occ::qm::AnalyticHessianProcedure Concept Reference

A procedure that provides every term the analytic Hessian needs. More...

#include <hessians.h>

Concept definition

template<typename Proc>
concept occ::qm::AnalyticHessianProcedure = 
    requires(const Proc &p, const MolecularOrbitals &mo, const Mat &m,
             std::vector<Mat> &v, const std::vector<Mat> &cv) {
      { p.compute_one_electron_hessian(m, m) } -> std::convertible_to<Mat>;
      { p.two_electron_hessian(mo, m) } -> std::convertible_to<Mat>;
      p.compute_one_electron_derivative_matrices(v, v);
      { p.two_electron_derivative_fock_occ(mo, m) };
      { p.compute_response_fock_occ(mo, cv, m) };
      { p.compute_response_fock_occ_approx(mo, cv, m) };
      { p.has_approximate_response() } -> std::convertible_to<bool>;
      { p.nonvariational_fock_derivative_occ(mo) };
      { p.analytic_hessian_unsupported(mo.kind) } -> std::convertible_to<std::string>;
    }

Detailed Description

A procedure that provides every term the analytic Hessian needs.