qp2/plugins/local/tc_progs/test_tc_two_rdm.irp.f

program test_tc_rdm

  BEGIN_DOC
  !
  ! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together 
  !        with the energy. Saves the left-right wave functions at the end. 
  !
  END_DOC

  my_grid_becke = .True.
  PROVIDE tc_grid1_a tc_grid1_r
  my_n_pt_r_grid = tc_grid1_r
  my_n_pt_a_grid = tc_grid1_a
  touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid

  read_wf = .True.
  touch read_wf

  print*, ' nb of states = ', N_states
  print*, ' nb of det    = ', N_det

  call test()

end

subroutine  test
 implicit none
 integer :: h1,p1,h2,p2,i,j,istate,s1,s2
 double precision :: rdm, integral, accu,ref, accu_new ,rdm_new
 double precision :: hmono, htwoe, hthree, htot
 accu = 0.d0
 accu_new = 0.d0
 do h1 = 1, mo_num
  do p1 = 1, mo_num
   do h2 = 1, mo_num
    do p2 = 1, mo_num
     integral = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
     rdm = tc_two_rdm(p2,p1,h2,h1)
     accu += integral * rdm
     rdm_new = 0.d0
     do s2 = 1, 2
      do s1 = 1, 2
       rdm_new += tc_two_rdm_s1s2(p2,p1,h2,h1,s1,s2)
      enddo
     enddo
     accu_new += integral * rdm_new
    enddo
   enddo
  enddo
 enddo
 accu *= 0.5d0
 accu_new *= 0.5d0
 print*,'accu     = ',accu
 print*,'accu_new = ',accu_new
 ref = 0.d0
 do i = 1, N_det
  do j = 1, N_det
   call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
   do istate = 1,N_states
    ref += psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,istate) * state_average_weight(istate) * htwoe 
   enddo
  enddo
 enddo
 print*,' ref     = ',ref 
 print*,'delta= ',ref-accu

end