qp2/plugins/local/tc_scf/fock_tc_mo_tot.irp.f

 BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_tot, (mo_num,mo_num) ]
&BEGIN_PROVIDER [ double precision, Fock_matrix_tc_diag_mo_tot, (mo_num)]

  BEGIN_DOC
  ! TC-Fock matrix on the MO basis. WARNING !!! NON HERMITIAN !!!
  ! For open shells, the ROHF Fock Matrix is ::
  !
  !       |   F-K    |  F + K/2  |    F     |
  !       |---------------------------------|
  !       | F + K/2  |     F     |  F - K/2 |
  !       |---------------------------------|
  !       |    F     |  F - K/2  |  F + K   |
  !
  !
  ! F = 1/2 (Fa + Fb)
  !
  ! K = Fb - Fa
  !
  END_DOC

  implicit none
  integer          :: i, j, n
  double precision :: t0, t1

  !print*, ' Providing Fock_matrix_tc_mo_tot ...'
  !call wall_time(t0)

  if(elec_alpha_num == elec_beta_num) then

    PROVIDE Fock_matrix_tc_mo_alpha

    Fock_matrix_tc_mo_tot = Fock_matrix_tc_mo_alpha

  else

    PROVIDE Fock_matrix_tc_mo_beta Fock_matrix_tc_mo_alpha

    do j = 1, elec_beta_num
      ! F-K
      do i = 1, elec_beta_num !CC
        Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(i,j))&
             - (Fock_matrix_tc_mo_beta(i,j) - Fock_matrix_tc_mo_alpha(i,j))
      enddo
      ! F+K/2
      do i = elec_beta_num+1, elec_alpha_num  !CA
        Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(i,j))&
             + 0.5d0*(Fock_matrix_tc_mo_beta(i,j) - Fock_matrix_tc_mo_alpha(i,j))
      enddo
      ! F
      do i = elec_alpha_num+1, mo_num !CV
        Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(i,j))
      enddo
    enddo

    do j = elec_beta_num+1, elec_alpha_num
      ! F+K/2
      do i = 1, elec_beta_num !AC
        Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(i,j))&
             + 0.5d0*(Fock_matrix_tc_mo_beta(i,j) - Fock_matrix_tc_mo_alpha(i,j))
      enddo
      ! F
      do i = elec_beta_num+1, elec_alpha_num !AA
        Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(i,j))
      enddo
      ! F-K/2
      do i = elec_alpha_num+1, mo_num !AV
        Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(i,j))&
             - 0.5d0*(Fock_matrix_tc_mo_beta(i,j) - Fock_matrix_tc_mo_alpha(i,j))
      enddo
    enddo

    do j = elec_alpha_num+1, mo_num
      ! F
      do i = 1, elec_beta_num !VC
        Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(i,j))
      enddo
      ! F-K/2
      do i = elec_beta_num+1, elec_alpha_num !VA
        Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(i,j))&
             - 0.5d0*(Fock_matrix_tc_mo_beta(i,j) - Fock_matrix_tc_mo_alpha(i,j))
      enddo
      ! F+K
      do i = elec_alpha_num+1, mo_num !VV
        Fock_matrix_tc_mo_tot(i,j) = 0.5d0*(Fock_matrix_tc_mo_alpha(i,j)+Fock_matrix_tc_mo_beta(i,j)) &
             + (Fock_matrix_tc_mo_beta(i,j) - Fock_matrix_tc_mo_alpha(i,j))
      enddo
    enddo

    if(three_body_h_tc) then

      PROVIDE fock_a_tot_3e_bi_orth fock_b_tot_3e_bi_orth

      ! C-O
      do j = 1, elec_beta_num
        do i = elec_beta_num+1, elec_alpha_num
          Fock_matrix_tc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
          Fock_matrix_tc_mo_tot(j,i) += 0.5d0*(fock_a_tot_3e_bi_orth(j,i) + fock_b_tot_3e_bi_orth(j,i))
        enddo
      enddo
      ! C-V
      do j = 1, elec_beta_num
        do i = elec_alpha_num+1, mo_num
          Fock_matrix_tc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
          Fock_matrix_tc_mo_tot(j,i) += 0.5d0*(fock_a_tot_3e_bi_orth(j,i) + fock_b_tot_3e_bi_orth(j,i))
        enddo
      enddo
      ! O-V
      do j = elec_beta_num+1, elec_alpha_num
        do i = elec_alpha_num+1, mo_num
          Fock_matrix_tc_mo_tot(i,j) += 0.5d0*(fock_a_tot_3e_bi_orth(i,j) + fock_b_tot_3e_bi_orth(i,j))
          Fock_matrix_tc_mo_tot(j,i) += 0.5d0*(fock_a_tot_3e_bi_orth(j,i) + fock_b_tot_3e_bi_orth(j,i))
        enddo
      enddo
    endif

  endif

  do i = 1, mo_num
    Fock_matrix_tc_diag_mo_tot(i) = Fock_matrix_tc_mo_tot(i,i)
  enddo


   if(frozen_orb_scf)then
     integer                        :: iorb,jorb
     do i = 1, n_core_orb
      iorb = list_core(i)
      do j = 1, n_act_orb
       jorb = list_act(j)
       Fock_matrix_tc_mo_tot(iorb,jorb) = 0.d0
       Fock_matrix_tc_mo_tot(jorb,iorb) = 0.d0
      enddo
     enddo
   endif

  if(no_oa_or_av_opt)then
    do i = 1, n_act_orb
      iorb = list_act(i)
      do j = 1, n_inact_orb
        jorb = list_inact(j)
        Fock_matrix_tc_mo_tot(iorb,jorb) = 0.d0
        Fock_matrix_tc_mo_tot(jorb,iorb) = 0.d0
      enddo
      do j = 1, n_virt_orb
        jorb = list_virt(j)
        Fock_matrix_tc_mo_tot(iorb,jorb) = 0.d0
        Fock_matrix_tc_mo_tot(jorb,iorb) = 0.d0
      enddo
      do j = 1, n_core_orb
        jorb = list_core(j)
        Fock_matrix_tc_mo_tot(iorb,jorb) = 0.d0
        Fock_matrix_tc_mo_tot(jorb,iorb) = 0.d0                                                                                                                 
      enddo
    enddo
  endif

  if(.not.bi_ortho .and. three_body_h_tc)then
    Fock_matrix_tc_mo_tot += fock_3_mat
  endif

  !call wall_time(t1)
  !print*, ' Wall time for Fock_matrix_tc_mo_tot =', t1-t0

END_PROVIDER