modified cipsi_tc_bi_ortho/selection.irp.f

src/cipsi_tc_bi_ortho/pt2_stoch_routines.irp.f

@@ -162,7 +162,7 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
       TOUCH state_average_weight pt2_stoch_istate selection_weight
 
       PROVIDE nproc pt2_F mo_two_e_integrals_in_map mo_one_e_integrals pt2_w
-      PROVIDE psi_selectors pt2_u pt2_J pt2_R
+      PROVIDE pt2_u pt2_J pt2_R
       call new_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
 
       integer, external              :: zmq_put_psi

src/cipsi_tc_bi_ortho/selection.irp.f

@@ -1,49 +1,148 @@
 use bitmasks
 
-! ---
+subroutine get_mask_phase(det1, pm, Nint)
+  use bitmasks
+  implicit none
+  integer, intent(in) :: Nint
+  integer(bit_kind), intent(in) :: det1(Nint,2)
+  integer(bit_kind), intent(out) :: pm(Nint,2)
+  integer(bit_kind) :: tmp1, tmp2
+  integer :: i
+  tmp1 = 0_8
+  tmp2 = 0_8
+  select case (Nint)
 
-subroutine select_connected(i_generator, E0, pt2_data, b, subset, csubset)
+BEGIN_TEMPLATE
+    case ($Nint)
+      do i=1,$Nint
+        pm(i,1) = ieor(det1(i,1), shiftl(det1(i,1), 1))
+        pm(i,2) = ieor(det1(i,2), shiftl(det1(i,2), 1))
+        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 2))
+        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 2))
+        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 4))
+        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 4))
+        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 8))
+        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 8))
+        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 16))
+        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 16))
+        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 32))
+        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 32))
+        pm(i,1) = ieor(pm(i,1), tmp1)
+        pm(i,2) = ieor(pm(i,2), tmp2)
+        if(iand(popcnt(det1(i,1)), 1) == 1) tmp1 = not(tmp1)
+        if(iand(popcnt(det1(i,2)), 1) == 1) tmp2 = not(tmp2)
+      end do
+SUBST [ Nint ]
+1;;
+2;;
+3;;
+4;;
+END_TEMPLATE
+    case default
+      do i=1,Nint
+        pm(i,1) = ieor(det1(i,1), shiftl(det1(i,1), 1))
+        pm(i,2) = ieor(det1(i,2), shiftl(det1(i,2), 1))
+        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 2))
+        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 2))
+        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 4))
+        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 4))
+        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 8))
+        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 8))
+        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 16))
+        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 16))
+        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 32))
+        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 32))
+        pm(i,1) = ieor(pm(i,1), tmp1)
+        pm(i,2) = ieor(pm(i,2), tmp2)
+        if(iand(popcnt(det1(i,1)), 1) == 1) tmp1 = not(tmp1)
+        if(iand(popcnt(det1(i,2)), 1) == 1) tmp2 = not(tmp2)
+      end do
+  end select
 
+end subroutine
+
+
+subroutine select_connected(i_generator,E0,pt2_data,b,subset,csubset)
   use bitmasks
   use selection_types
-
   implicit none
-  integer,                intent(in)    :: i_generator, subset, csubset
+  integer, intent(in)    :: i_generator, subset, csubset
-  double precision,       intent(in)    :: E0(N_states)
   type(selection_buffer), intent(inout) :: b
-  type(pt2_type),         intent(inout) :: pt2_data
+  type(pt2_type), intent(inout) :: pt2_data
+  integer :: k,l
+  double precision, intent(in)   :: E0(N_states)
 
-  integer                               :: k, l
+  integer(bit_kind)              :: hole_mask(N_int,2), particle_mask(N_int,2)
-  integer(bit_kind)                     :: hole_mask(N_int,2), particle_mask(N_int,2)
+
-  double precision, allocatable         :: fock_diag_tmp(:,:)
+  double precision, allocatable  :: fock_diag_tmp(:,:)
 
   allocate(fock_diag_tmp(2,mo_num+1))
 
   call build_fock_tmp_tc(fock_diag_tmp, psi_det_generators(1,1,i_generator), N_int)
 
-  do k = 1, N_int
+  do k=1,N_int
-      hole_mask(k,1)     = iand(generators_bitmask(k,1,s_hole), psi_det_generators(k,1,i_generator))
+      hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole), psi_det_generators(k,1,i_generator))
-      hole_mask(k,2)     = iand(generators_bitmask(k,2,s_hole), psi_det_generators(k,2,i_generator))
+      hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole), psi_det_generators(k,2,i_generator))
       particle_mask(k,1) = iand(generators_bitmask(k,1,s_part), not(psi_det_generators(k,1,i_generator)) )
       particle_mask(k,2) = iand(generators_bitmask(k,2,s_part), not(psi_det_generators(k,2,i_generator)) )
   enddo
-  call select_singles_and_doubles(i_generator, hole_mask, particle_mask, fock_diag_tmp, E0, pt2_data, b, subset, csubset)
+  call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,b,subset,csubset)
-
   deallocate(fock_diag_tmp)
-
 end subroutine select_connected
 
-! ---
+
+
+double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2, Nint)
+  use bitmasks
+  implicit none
+
+  integer, intent(in) :: Nint
+  integer(bit_kind), intent(in) :: phasemask(Nint,2)
+  integer, intent(in) :: s1, s2, h1, h2, p1, p2
+  logical :: change
+  integer :: np
+  double precision, save :: res(0:1) = (/1d0, -1d0/)
+
+  integer :: h1_int, h2_int
+  integer :: p1_int, p2_int
+  integer :: h1_bit, h2_bit
+  integer :: p1_bit, p2_bit
+  h1_int = shiftr(h1-1,bit_kind_shift)+1
+  h1_bit = h1 - shiftl(h1_int-1,bit_kind_shift)-1
+
+  h2_int = shiftr(h2-1,bit_kind_shift)+1
+  h2_bit = h2 - shiftl(h2_int-1,bit_kind_shift)-1
+
+  p1_int = shiftr(p1-1,bit_kind_shift)+1
+  p1_bit = p1 - shiftl(p1_int-1,bit_kind_shift)-1
+
+  p2_int = shiftr(p2-1,bit_kind_shift)+1
+  p2_bit = p2 - shiftl(p2_int-1,bit_kind_shift)-1
+
+
+  ! Put the phasemask bits at position 0, and add them all
+  h1_bit = int(shiftr(phasemask(h1_int,s1),h1_bit))
+  p1_bit = int(shiftr(phasemask(p1_int,s1),p1_bit))
+  h2_bit = int(shiftr(phasemask(h2_int,s2),h2_bit))
+  p2_bit = int(shiftr(phasemask(p2_int,s2),p2_bit))
+
+  np = h1_bit + p1_bit + h2_bit + p2_bit
+
+  if(p1 < h1) np = np + 1
+  if(p2 < h2) np = np + 1
+
+  if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1
+  get_phase_bi = res(iand(np,1))
+end
+
 
 subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock_diag_tmp, E0, pt2_data, buf, subset, csubset)
-
-  BEGIN_DOC
-  !  WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted_tc
-  END_DOC
-
   use bitmasks
   use selection_types
   implicit none
+  BEGIN_DOC
+  !  WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted_tc
+  END_DOC
 
   integer,           intent(in)         :: i_generator, subset, csubset
   integer(bit_kind), intent(in)         :: hole_mask(N_int,2), particle_mask(N_int,2)
@@ -89,7 +188,8 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
   monoAdo = .true.
   monoBdo = .true.
 
-  do k = 1, N_int
+
+  do k=1,N_int
     hole    (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))
     hole    (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2))
     particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1))
@@ -102,35 +202,37 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
   allocate( indices(N_det), exc_degree( max(N_det_alpha_unique, N_det_beta_unique) ) )
 
   ! Pre-compute excitation degrees wrt alpha determinants
-  k = 1
+  k=1
-  do i = 1, N_det_alpha_unique
+  do i=1,N_det_alpha_unique
-    call get_excitation_degree_spin(psi_det_alpha_unique(1,i), psi_det_generators(1,1,i_generator), exc_degree(i), N_int)
+    call get_excitation_degree_spin(psi_det_alpha_unique(1,i),       &
+        psi_det_generators(1,1,i_generator), exc_degree(i), N_int)
   enddo
 
   ! Iterate on 0SD beta, and find alphas 0SDTQ such that exc_degree <= 4
-  do j = 1, N_det_beta_unique
+  do j=1,N_det_beta_unique
-    call get_excitation_degree_spin(psi_det_beta_unique(1,j), psi_det_generators(1,2,i_generator), nt, N_int)
+    call get_excitation_degree_spin(psi_det_beta_unique(1,j),        &
+        psi_det_generators(1,2,i_generator), nt, N_int)
     if (nt > 2) cycle
-    do l_a = psi_bilinear_matrix_columns_loc(j), psi_bilinear_matrix_columns_loc(j+1)-1
+    do l_a=psi_bilinear_matrix_columns_loc(j), psi_bilinear_matrix_columns_loc(j+1)-1
       i = psi_bilinear_matrix_rows(l_a)
       if(nt + exc_degree(i) <= 4) then
         idx = psi_det_sorted_tc_order(psi_bilinear_matrix_order(l_a))
-        if (psi_average_norm_contrib_sorted_tc(idx) > norm_thr) then
+!       if (psi_average_norm_contrib_sorted_tc(idx) > norm_thr) then
           indices(k) = idx
           k = k + 1
-        endif
+!       endif
       endif
     enddo
   enddo
 
   ! Pre-compute excitation degrees wrt beta determinants
-  do i = 1, N_det_beta_unique
+  do i=1,N_det_beta_unique
     call get_excitation_degree_spin(psi_det_beta_unique(1,i), psi_det_generators(1,2,i_generator), exc_degree(i), N_int)
   enddo
 
   ! Iterate on 0S alpha, and find betas TQ such that exc_degree <= 4
   ! Remove also contributions < 1.d-20)
-  do j = 1, N_det_alpha_unique
+  do j=1,N_det_alpha_unique
     call get_excitation_degree_spin(psi_det_alpha_unique(1,j), psi_det_generators(1,1,i_generator), nt, N_int)
     if (nt > 1) cycle
     do l_a = psi_bilinear_matrix_transp_rows_loc(j), psi_bilinear_matrix_transp_rows_loc(j+1)-1
@@ -140,10 +242,10 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
         idx = psi_det_sorted_tc_order(                                  &
             psi_bilinear_matrix_order(                               &
             psi_bilinear_matrix_transp_order(l_a)))
-        if(psi_average_norm_contrib_sorted_tc(idx) > norm_thr) then
+!       if(psi_average_norm_contrib_sorted_tc(idx) > norm_thr) then
           indices(k) = idx
           k = k + 1
-        endif
+!       endif
       endif
     enddo
   enddo
@@ -211,6 +313,9 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
   allocate( mat_l(N_states, mo_num, mo_num), mat_r(N_states, mo_num, mo_num) )
   maskInd = -1
 
+
+
+
   do s1 = 1, 2
     do i1 = N_holes(s1), 1, -1   ! Generate low excitations first
 
@@ -354,7 +459,6 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
           fullinteresting(sze+1) = i
         endif
       enddo
-
       allocate( fullminilist (N_int, 2, fullinteresting(0)), &
                     minilist (N_int, 2,     interesting(0))  )
 
@@ -579,16 +683,11 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
 
         call get_mask_phase(psi_det_sorted_tc(1,1,interesting(i)), phasemask,N_int)
         if(nt == 4) then
-!          call get_d2    (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
           call get_d2_new(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
-!          call get_pm2(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, interesting(i)))
         elseif(nt == 3) then
-!          call get_d1 (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
           call get_d1_new(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
-!          call get_pm1(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, interesting(i)))
         else
           call get_d0_new (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
-!          call get_pm0(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, interesting(i)))
         endif
     elseif(nt == 4) then
         call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
@@ -780,9 +879,19 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
           if(debug_tc_pt2 == 1)then !! Using the old version
             psi_h_alpha = 0.d0
             alpha_h_psi = 0.d0
-            do iii = 1, N_det
+            do iii = 1, N_det_selectors
               call htilde_mu_mat_bi_ortho_tot(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
               call htilde_mu_mat_bi_ortho_tot(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
+              call get_excitation_degree(psi_selectors(1,1,iii), det,degree,N_int)
+              if(degree == 0)then
+               print*,'problem !!!'
+               print*,'a determinant is already in the wave function !!'
+               print*,'it corresponds to the selector number ',iii
+               call debug_det(det,N_int)
+               stop
+              endif
+!              call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
+!              call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
               psi_h_alpha += i_h_alpha * psi_selectors_coef_tc(iii,2,1) ! left function
               alpha_h_psi += alpha_h_i * psi_selectors_coef_tc(iii,1,1) ! right function
             enddo
@@ -791,7 +900,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
             alpha_h_psi_tmp = mat_r(istate, p1, p2) ! new version
             psi_h_alpha = 0.d0
             alpha_h_psi = 0.d0
-            do iii = 1, N_det ! old version
+            do iii = 1, N_det_selectors ! old version
               call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
               call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
               psi_h_alpha += i_h_alpha * psi_selectors_coef_tc(iii,2,1) ! left function
@@ -881,70 +990,6 @@ end subroutine fill_buffer_double
 
 ! ---
 
-subroutine get_mask_phase(det1, pm, Nint)
-
-  use bitmasks
-  implicit none
-
-  integer, intent(in) :: Nint
-  integer(bit_kind), intent(in) :: det1(Nint,2)
-  integer(bit_kind), intent(out) :: pm(Nint,2)
-  integer(bit_kind) :: tmp1, tmp2
-  integer :: i
-  tmp1 = 0_8
-  tmp2 = 0_8
-  select case (Nint)
-
-BEGIN_TEMPLATE
-    case ($Nint)
-      do i=1,$Nint
-        pm(i,1) = ieor(det1(i,1), shiftl(det1(i,1), 1))
-        pm(i,2) = ieor(det1(i,2), shiftl(det1(i,2), 1))
-        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 2))
-        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 2))
-        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 4))
-        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 4))
-        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 8))
-        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 8))
-        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 16))
-        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 16))
-        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 32))
-        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 32))
-        pm(i,1) = ieor(pm(i,1), tmp1)
-        pm(i,2) = ieor(pm(i,2), tmp2)
-        if(iand(popcnt(det1(i,1)), 1) == 1) tmp1 = not(tmp1)
-        if(iand(popcnt(det1(i,2)), 1) == 1) tmp2 = not(tmp2)
-      end do
-SUBST [ Nint ]
-1;;
-2;;
-3;;
-4;;
-END_TEMPLATE
-    case default
-      do i=1,Nint
-        pm(i,1) = ieor(det1(i,1), shiftl(det1(i,1), 1))
-        pm(i,2) = ieor(det1(i,2), shiftl(det1(i,2), 1))
-        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 2))
-        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 2))
-        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 4))
-        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 4))
-        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 8))
-        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 8))
-        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 16))
-        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 16))
-        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 32))
-        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 32))
-        pm(i,1) = ieor(pm(i,1), tmp1)
-        pm(i,2) = ieor(pm(i,2), tmp2)
-        if(iand(popcnt(det1(i,1)), 1) == 1) tmp1 = not(tmp1)
-        if(iand(popcnt(det1(i,2)), 1) == 1) tmp2 = not(tmp2)
-      end do
-  end select
-
-end subroutine get_mask_phase
-
-! ---
 
 subroutine past_d1(bannedOrb, p)
 

src/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f

@@ -53,18 +53,18 @@ subroutine run_stochastic_cipsi
 !  call routine_save_right
 
 
-  if (N_det > N_det_max) then
+!  if (N_det > N_det_max) then
-    psi_det(1:N_int,1:2,1:N_det) = psi_det_sorted_tc_gen(1:N_int,1:2,1:N_det)
+!    psi_det(1:N_int,1:2,1:N_det) = psi_det_sorted_tc_gen(1:N_int,1:2,1:N_det)
-    psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states)
+!    psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states)
-    N_det = N_det_max
+!    N_det = N_det_max
-    soft_touch N_det psi_det psi_coef
+!    soft_touch N_det psi_det psi_coef
-    if (s2_eig) then
+!   if (s2_eig) then
-      call make_s2_eigenfunction
+!     call make_s2_eigenfunction
-    endif
+!   endif
-    print_pt2 = .False.
+!    print_pt2 = .False.
-    call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
+!    call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
 !    call routine_save_right
-  endif
+!  endif
 
   allocate(ept2(1000),pt1(1000),extrap_energy(100))
 

src/iterations_tc/EZFIO.cfg

@@ -0,0 +1,24 @@
+[n_iter]
+interface: ezfio
+doc: Number of saved iterations
+type:integer
+default: 1
+
+[n_det_iterations]
+interface: ezfio, provider
+doc: Number of determinants at each iteration
+type: integer
+size: (100)
+ 
+[energy_iterations]
+interface: ezfio, provider
+doc: The variational energy at each iteration
+type: double precision 
+size: (determinants.n_states,100)
+
+[pt2_iterations]
+interface: ezfio, provider
+doc: The |PT2| correction at each iteration
+type: double precision 
+size: (determinants.n_states,100)
+

src/iterations_tc/io.irp.f

@@ -0,0 +1,37 @@
+BEGIN_PROVIDER [ integer, n_iter  ]
+  implicit none
+  BEGIN_DOC
+! number of iterations
+  END_DOC
+
+  logical                        :: has
+  PROVIDE ezfio_filename
+  if (mpi_master) then
+
+      double precision :: zeros(N_states,100)
+      integer :: izeros(100)
+      zeros = 0.d0
+      izeros = 0
+      call ezfio_set_iterations_n_iter(0)
+      call ezfio_set_iterations_energy_iterations(zeros)
+      call ezfio_set_iterations_pt2_iterations(zeros)
+      call ezfio_set_iterations_n_det_iterations(izeros)
+      n_iter = 1
+  endif
+  IRP_IF MPI_DEBUG
+    print *,  irp_here, mpi_rank
+    call MPI_BARRIER(MPI_COMM_WORLD, ierr)
+  IRP_ENDIF
+  IRP_IF MPI
+    include 'mpif.h'
+    integer :: ierr
+    call MPI_BCAST( n_iter, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
+    if (ierr /= MPI_SUCCESS) then
+      stop 'Unable to read n_iter with MPI'
+    endif
+  IRP_ENDIF
+
+  call write_time(6)
+
+END_PROVIDER
+

src/iterations_tc/iterations.irp.f

@@ -0,0 +1,43 @@
+BEGIN_PROVIDER [ double precision, extrapolated_energy, (N_iter,N_states) ]
+ implicit none
+ BEGIN_DOC
+ ! Extrapolated energy, using E_var = f(PT2) where PT2=0
+ END_DOC
+! integer :: i
+ extrapolated_energy = 0.D0
+END_PROVIDER 
+
+ subroutine get_extrapolated_energy(Niter,ept2,pt1,extrap_energy)
+ implicit none
+ integer, intent(in)  :: Niter
+ double precision, intent(in) :: ept2(Niter),pt1(Niter),extrap_energy(Niter)
+ call extrapolate_data(Niter,ept2,pt1,extrap_energy)
+ end
+
+subroutine save_iterations(e_, pt2_,n_)
+  implicit none
+  BEGIN_DOC
+! Update the energy in the EZFIO file.
+  END_DOC
+  integer, intent(in) :: n_
+  double precision, intent(in) :: e_(N_states), pt2_(N_states)
+  integer :: i
+
+  if (N_iter == 101) then
+    do i=2,N_iter-1
+      energy_iterations(1:N_states,N_iter-1) = energy_iterations(1:N_states,N_iter)
+      pt2_iterations(1:N_states,N_iter-1) = pt2_iterations(1:N_states,N_iter) 
+    enddo
+    N_iter = N_iter-1
+    TOUCH N_iter
+  endif
+
+  energy_iterations(1:N_states,N_iter) = e_(1:N_states)
+     pt2_iterations(1:N_states,N_iter) = pt2_(1:N_states)
+  n_det_iterations(N_iter) = n_
+  call ezfio_set_iterations_N_iter(N_iter)
+  call ezfio_set_iterations_energy_iterations(energy_iterations)
+  call ezfio_set_iterations_pt2_iterations(pt2_iterations)
+  call ezfio_set_iterations_n_det_iterations(n_det_iterations)
+end
+

src/iterations_tc/print_extrapolation.irp.f

@@ -0,0 +1,46 @@
+subroutine print_extrapolated_energy
+  implicit none
+  BEGIN_DOC
+! Print the extrapolated energy in the output
+  END_DOC
+
+  integer :: i,k
+
+  if (N_iter< 2) then
+    return
+  endif
+  write(*,'(A)') ''
+  write(*,'(A)') 'Extrapolated energies'
+  write(*,'(A)') '------------------------'
+  write(*,'(A)') ''
+
+  print *,  ''
+  print *,  'State ', 1
+  print *,  ''
+  write(*,*)  '=========== ', '==================='
+  write(*,*)  'minimum PT2 ', 'Extrapolated energy'
+  write(*,*)  '=========== ', '==================='
+  do k=2,min(N_iter,8)
+    write(*,'(F11.4,2X,F18.8)') pt2_iterations(1,N_iter+1-k), extrapolated_energy(k,1)
+  enddo
+  write(*,*)  '=========== ', '==================='
+
+  do i=2, min(N_states,N_det)
+    print *,  ''
+    print *,  'State ', i
+    print *,  ''
+    write(*,*)  '=========== ', '=================== ', '=================== ', '==================='
+    write(*,*)  'minimum PT2 ', 'Extrapolated energy ', '  Excitation (a.u)  ', '  Excitation (eV)  '
+    write(*,*)  '=========== ', '=================== ', '=================== ', '==================='
+    do k=2,min(N_iter,8)
+      write(*,'(F11.4,X,3(X,F18.8))') pt2_iterations(i,N_iter+1-k), extrapolated_energy(k,i), &
+          extrapolated_energy(k,i) - extrapolated_energy(k,1), &
+          (extrapolated_energy(k,i) - extrapolated_energy(k,1) ) * 27.211396641308d0
+    enddo
+    write(*,*)  '=========== ', '=================== ', '=================== ', '==================='
+  enddo
+
+  print *,  ''
+
+end subroutine
+

src/iterations_tc/print_summary.irp.f

@@ -0,0 +1,104 @@
+subroutine print_summary(e_,pt2_data,pt2_data_err,n_det_,n_configuration_,n_st,s2_)
+  use selection_types
+  implicit none
+  BEGIN_DOC
+! Print the extrapolated energy in the output
+  END_DOC
+
+  integer, intent(in)            :: n_det_, n_configuration_, n_st
+  double precision, intent(in)   :: e_(n_st), s2_(n_st)
+  type(pt2_type)  , intent(in)   :: pt2_data, pt2_data_err
+  integer                        :: i, k
+  integer                        :: N_states_p
+  character*(9)                  :: pt2_string
+  character*(512)                :: fmt
+
+  if (do_pt2) then
+    pt2_string = '        '
+  else
+    pt2_string = '(approx)'
+  endif
+
+  N_states_p = min(N_det_,n_st)
+
+  print *, ''
+  print '(A,I12)',  'Summary at N_det = ', N_det_
+  print '(A)',      '-----------------------------------'
+  print *, ''
+
+  write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
+  write(*,fmt)
+  write(fmt,*) '(13X,', N_states_p, '(6X,A7,1X,I6,10X))'
+  write(*,fmt) ('State',k, k=1,N_states_p)
+  write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
+  write(*,fmt)
+  write(fmt,*) '(A13,', N_states_p, '(1X,F14.8,15X))'
+  write(*,fmt) '# E          ', e_(1:N_states_p)
+  if (N_states_p > 1) then
+    write(*,fmt) '# Excit. (au)', e_(1:N_states_p)-e_(1)
+    write(*,fmt) '# Excit. (eV)', (e_(1:N_states_p)-e_(1))*27.211396641308d0
+  endif
+  write(fmt,*) '(A13,', 2*N_states_p, '(1X,F14.8))'
+  write(*,fmt) '# PT2 '//pt2_string, (pt2_data % pt2(k), pt2_data_err % pt2(k), k=1,N_states_p)
+  write(*,fmt) '# rPT2'//pt2_string, (pt2_data % rpt2(k), pt2_data_err % rpt2(k), k=1,N_states_p)
+  write(*,'(A)') '#'
+  write(*,fmt) '# E+PT2      ', (e_(k)+pt2_data % pt2(k),pt2_data_err % pt2(k), k=1,N_states_p)
+  write(*,fmt) '# E+rPT2     ', (e_(k)+pt2_data % rpt2(k),pt2_data_err % rpt2(k), k=1,N_states_p)
+  if (N_states_p > 1) then
+    write(*,fmt) '# Excit. (au)', ( (e_(k)+pt2_data % pt2(k)-e_(1)-pt2_data % pt2(1)), &
+      dsqrt(pt2_data_err % pt2(k)*pt2_data_err % pt2(k)+pt2_data_err % pt2(1)*pt2_data_err % pt2(1)), k=1,N_states_p)
+    write(*,fmt) '# Excit. (eV)', ( (e_(k)+pt2_data % pt2(k)-e_(1)-pt2_data % pt2(1))*27.211396641308d0, &
+      dsqrt(pt2_data_err % pt2(k)*pt2_data_err % pt2(k)+pt2_data_err % pt2(1)*pt2_data_err % pt2(1))*27.211396641308d0, k=1,N_states_p)
+  endif
+  write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
+  write(*,fmt)
+  print *,  ''
+
+  print *,  'N_det             = ', N_det_
+  print *,  'N_states          = ', n_st
+  if (s2_eig) then
+    print *,  'N_cfg             = ', N_configuration_
+    if (only_expected_s2) then
+      print *,  'N_csf             = ', N_csf
+    endif
+  endif
+  print *,  ''
+
+  do k=1, N_states_p
+    print*,'* State ',k
+    print *,  '< S^2 >         = ', s2_(k)
+    print *,  'E               = ', e_(k)
+    print *,  'Variance        = ', pt2_data % variance(k), ' +/- ', pt2_data_err % variance(k)
+    print *,  'PT norm         = ', dsqrt(pt2_data % overlap(k,k)), ' +/- ', 0.5d0*dsqrt(pt2_data % overlap(k,k)) * pt2_data_err % overlap(k,k) / (pt2_data % overlap(k,k))
+    print *,  'PT2             = ', pt2_data % pt2(k), ' +/- ', pt2_data_err % pt2(k)
+    print *,  'rPT2            = ', pt2_data % rpt2(k), ' +/- ', pt2_data_err % rpt2(k)
+    print *,  'E+PT2 '//pt2_string//' = ', e_(k)+pt2_data % pt2(k), ' +/- ', pt2_data_err % pt2(k)
+    print *,  'E+rPT2'//pt2_string//' = ', e_(k)+pt2_data % rpt2(k), ' +/- ', pt2_data_err % rpt2(k)
+    print *,  ''
+  enddo
+
+  print *,  '-----'
+  if(n_st.gt.1)then
+    print *, 'Variational Energy difference (au | eV)'
+    do i=2, N_states_p
+      print*,'Delta E = ', (e_(i) - e_(1)), &
+        (e_(i) - e_(1)) * 27.211396641308d0
+    enddo
+    print *,  '-----'
+    print*, 'Variational + perturbative Energy difference (au | eV)'
+    do i=2, N_states_p
+      print*,'Delta E = ', (e_(i)+ pt2_data % pt2(i) - (e_(1) + pt2_data % pt2(1))), &
+        (e_(i)+ pt2_data % pt2(i) - (e_(1) + pt2_data % pt2(1))) * 27.211396641308d0
+    enddo
+    print *,  '-----'
+    print*, 'Variational + renormalized perturbative Energy difference (au | eV)'
+    do i=2, N_states_p
+      print*,'Delta E = ', (e_(i)+ pt2_data % rpt2(i) - (e_(1) + pt2_data % rpt2(1))), &
+        (e_(i)+ pt2_data % rpt2(i) - (e_(1) + pt2_data % rpt2(1))) * 27.211396641308d0
+    enddo
+  endif
+
+!  call print_energy_components()
+
+end subroutine
+