qp2/src/tc_bi_ortho/tc_bi_ortho.irp.f

program tc_bi_ortho
  implicit none
  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
  print *, 'Hello world'
  my_grid_becke = .True.
  my_n_pt_r_grid = 30
  my_n_pt_a_grid = 50
  read_wf = .True.
  touch read_wf
  touch  my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
  call routine_diag
! call test
end

subroutine test
 implicit none
 integer :: i,j 
 double precision :: hmono,htwoe,hthree,htot
 use bitmasks

 print*,'test'
! call htilde_mu_mat_bi_ortho(psi_det(1,1,1), psi_det(1,1,2), N_int, hmono, htwoe, hthree, htot)
 call double_htilde_mu_mat_bi_ortho(N_int,psi_det(1,1,1), psi_det(1,1,2), hmono, htwoe, htot)
 print*,hmono, htwoe,  htot

end

subroutine routine_diag
 implicit none
! provide eigval_right_tc_bi_orth
  provide overlap_bi_ortho
!  provide htilde_matrix_elmt_bi_ortho
 integer ::i,j
 print*,'eigval_right_tc_bi_orth = ',eigval_right_tc_bi_orth(1)
 print*,'e_tc_left_right         = ',e_tc_left_right
 print*,'e_tilde_bi_orth_00      = ',e_tilde_bi_orth_00
 print*,'e_pt2_tc_bi_orth        = ',e_pt2_tc_bi_orth
 print*,'e_pt2_tc_bi_orth_single = ',e_pt2_tc_bi_orth_single
 print*,'e_pt2_tc_bi_orth_double = ',e_pt2_tc_bi_orth_double
 print*,'***'
 print*,'e_corr_bi_orth          = ',e_corr_bi_orth
 print*,'e_corr_bi_orth_proj     = ',e_corr_bi_orth_proj
 print*,'e_corr_single_bi_orth   = ',e_corr_single_bi_orth
 print*,'e_corr_double_bi_orth   = ',e_corr_double_bi_orth
 print*,'Left/right eigenvectors'
 do i = 1,N_det
  write(*,'(I5,X,(100(F12.7,X)))')i,leigvec_tc_bi_orth(i,1),reigvec_tc_bi_orth(i,1)
 enddo
 do j=1,N_states
   do i=1,N_det
     psi_l_coef_bi_ortho(i,j) = leigvec_tc_bi_orth(i,j)
     psi_r_coef_bi_ortho(i,j) = reigvec_tc_bi_orth(i,j)
   enddo
 enddo
 SOFT_TOUCH psi_l_coef_bi_ortho psi_r_coef_bi_ortho
 call save_tc_bi_ortho_wavefunction
! call routine_save_left_right_bi_ortho
end