occ::qm::SCFMethod Concept Reference

#include <scf_method.h>

Concept definition

template<typename T>
concept occ::qm::SCFMethod = 
    requires(T method, const MolecularOrbitals &mo, const Mat &schwarz,
             occ::core::EnergyComponents &energy) {
      { method.compute_fock(mo, schwarz) } -> std::same_as<Mat>;
      { method.compute_schwarz_ints() } -> std::same_as<Mat>;
      { method.nuclear_repulsion_energy() } -> std::same_as<double>;
      { method.update_scf_energy(energy, true) } -> std::same_as<void>;
      { method.nbf() } -> std::same_as<size_t>;
      { method.atoms() } -> std::same_as<const std::vector<occ::core::Atom> &>;
      { method.aobasis() } -> std::same_as<const AOBasis &>;
      { method.active_electrons() } -> std::same_as<int>;
      { method.total_electrons() } -> std::same_as<int>;
      { method.have_effective_core_potentials() } -> std::same_as<bool>;
      { method.usual_scf_energy() } -> std::same_as<bool>;
      { method.supports_incremental_fock_build() } -> std::same_as<bool>;
    }