Function uw12::uw12_energy

Function Documentation

double uw12::uw12_energy(const BaseIntegrals &W, const BaseIntegrals &V, const BaseIntegrals &WV, const ABSProjectors &abs_projectors, const Orbitals &orbitals, const Occupations &occ, const std::vector<size_t> &n_active, double scale_opp_spin, double scale_same_spin, size_t print_level = 0)

Calculate the UW12 energy only

Parameters

  • W – BaseIntegrals for \(w_{12}\) (must include RI)

  • V – BaseIntegrals for \(r_{12}^{-1}\) (must include RI)

  • WV – BaseIntegrals for \(w_{12} r_{12}^{-1}\) (no RI)

  • abs_projectors – Projectors for ABS+

  • orbitals – Vector of orbitals

  • occ – Occupation vectors for each spin channel

  • n_active – Vector of number of active orbitals for each spin channel

  • scale_opp_spin – Scale factor for osUW12

  • scale_same_spin – Scale factor for ssUW12

  • print_level – Adjust details printed (0-3) default: 0 (silent)

Returns

UW12 energy