Function uw12::form_fock

Function Documentation

utils::FockMatrixAndEnergy uw12::form_fock(const integrals::BaseIntegrals &W, const integrals::BaseIntegrals &V, const integrals::BaseIntegrals &WV, const three_el::ri::ABSProjectors &abs_projectors, const utils::Orbitals &orbitals, const utils::Occupations &occupations, const std::vector<size_t> &n_active, bool indirect_term, bool calculate_fock, double scale_opp_spin, double scale_same_spin, size_t print_level = 0)

Find the contribution to the energy and Fock matrix of UW12

This function calculates the UW12 energy and Fock matrix contribution by calculating the two, three and four electron components. The two and four electron components are calculated using density fitting, the integrals for which are given to this function. The three electron term is calculated using density-fitted RI.

Parameters

  • W – Density-fitting integrals and eigenvalues for \(w_{12}\)

  • V – Density-fitting integrals and eigenvalues for \(v_{12}\)

  • WV – Density-fitting integrals for \(w_{12}v_{12}\) (No RI)

  • abs_projectors – Projectors for ABS+ (inverse overlaps matrices between ri and ao space)

  • orbitals – Orbital coefficients in the form of a std::vector of matrices with number of rows specified by the size number of ao basis functions and number of columns specified by number of (occupied) orbitals with one matrix for each spin channel. The first n_occ columns are treated as the occupied orbital coefficients, with n_occ determined by occupations.

  • occupations – Occupation numbers for the orbitals in the form of a std::vector of Vecs of size n_occ for each spin channel

  • n_active – Vector of the number of active orbitals in each spin channel

  • indirect_term – Calculate the indirect (exchange) term

  • calculate_fock – Calculate the Fock matrix contribution

  • scale_opp_spin – Scale \(w^0 (r)\) by a factor \(\kappa_0\)

  • scale_same_spin – Scale \(w^1 (r)\) by a factor \(\kappa_1\)

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

Returns

Fock matrix and energy for UW12