return_mp1_amp_and_mp2_energy Subroutine

public subroutine return_mp1_amp_and_mp2_energy(nI, ilut, ex, tParity, amp, energy_contrib)


Type IntentOptional Attributes Name
integer, intent(in) :: nI(nel)
integer(kind=n_int), intent(in) :: ilut(0:NIfTot)
integer, intent(in) :: ex(2,maxExcit)
logical, intent(in) :: tParity
real(kind=dp), intent(out) :: amp
real(kind=dp), intent(out) :: energy_contrib


Source Code

    subroutine return_mp1_amp_and_mp2_energy(nI, ilut, ex, tParity, amp, energy_contrib)

        ! For a given determinant (input as nI), find the amplitude of it in the MP1 wavefunction.
        ! Also return the contribution from this determinant in the MP2 energy.

        ! To use this routine, generate an excitation from the Hartree-Fock determinant using the
        ! GenExcitations3 routine. This will return nI, ex and tParity which can be input into this
        ! routine.

        use Determinants, only: GetH0Element3, GetH0Element4
        use FciMCData, only: ilutHF, HFDet, Fii
        use SystemData, only: tUEG
        use SystemData, only: tGUGA
        use guga_matrixElements, only: calcDiagMatEleGUGA_nI, calc_guga_matrix_element
        use guga_data, only: ExcitationInformation_t
        integer, intent(in) :: nI(nel)
        integer(n_int), intent(in) :: ilut(0:NIfTot)
        integer, intent(in) :: ex(2, maxExcit)
        logical, intent(in) :: tParity
        real(dp), intent(out) :: amp, energy_contrib
        integer :: ic
        HElement_t(dp) :: hel, H0tmp, denom
        type(ExcitationInformation_t) :: excitInfo

        amp = 0.0_dp
        energy_contrib = 0.0_dp

        if (ex(1, 2) == 0) then
            ic = 1
            ic = 2
        end if

        if (tHPHF) then
            ! Assume since we are using HPHF that the alpha and
            ! beta orbitals of the same spatial orbital have the same
            ! fock energies, so can consider either.
            hel = hphf_off_diag_helement(HFDet, nI, iLutHF, ilut)
        else if (tGUGA) then
            call calc_guga_matrix_element(&
                ilut, CSF_Info_t(ilut), ilutHF, CSF_Info_t(ilutHF), excitInfo, hel, .true.)
            hel = get_helement(HFDet, nI, ic, ex, tParity)
        end if

        if (tUEG) then
            ! This will calculate the MP2 energies without having to use the fock eigenvalues.
            ! This is done via the diagonal determinant hamiltonian energies.
            H0tmp = getH0Element4(nI, HFDet)
        else if (tGUGA) then
            ! do i have a routine to calculate the diagonal and double
            ! contributions for GUGA csfs? yes!
            H0tmp = calcDiagMatEleGUGA_nI(nI)
            H0tmp = getH0Element3(nI)
        end if

        ! If the relevant excitation from the Hartree-Fock takes electrons from orbitals
        ! (i,j) to (a,b), then denom will be equal to
        ! \epsilon_a + \epsilon_b - \epsilon_i - \epsilon_j
        ! as required in the denominator of the MP1 amplitude and MP2 energy.
        denom = Fii - H0tmp

        if (.not. (abs(denom) > 0.0_dp)) then
            call warning_neci("return_mp1_amp_and_mp2_energy", &
            "One of the determinants under consideration for the MP1 wave function is degenerate &
            &with the Hartree-Fock determinant. Degenerate perturbation theory has not been &
            &considered, but the amplitude of this determinant will be returned as huge(0.0_dp) &
            &so that it should be included in the space.")
            amp = huge(0.0_dp)
            amp = hel / denom
            energy_contrib = (hel**2) / denom
        end if

    end subroutine return_mp1_amp_and_mp2_energy