minilisted dress_zmq - mrcc_sto as unittest

plugins/dress_zmq/alpha_factory.irp.f

@@ -43,7 +43,7 @@ subroutine alpha_callback(delta_ij_loc, i_generator, subset)
   use bitmasks
   implicit none
   integer, intent(in)            :: i_generator, subset
-  double precision,intent(inout) :: delta_ij_loc(N_states,N_det_non_ref,2) 
+  double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2) 
   
   integer :: k,l
 
@@ -63,7 +63,7 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
 !            WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted
   END_DOC
   
-  double precision,intent(inout) :: delta_ij_loc(N_states,N_det_non_ref,2) 
+  double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2) 
   integer, intent(in)            :: i_generator, subset, bitmask_index
   
   integer                         :: h1,h2,s1,s2,s3,i1,i2,ib,sp,k,i,j,nt,ii,n
@@ -587,6 +587,115 @@ end
 
 
 
+subroutine count_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting)
+  use bitmasks
+  implicit none
+  
+  integer, intent(in)            :: sp, i_gen, N_sel
+  integer, intent(in)            :: interesting(0:N_sel)
+  integer(bit_kind),intent(in)   :: mask(N_int, 2), det(N_int, 2, N_sel)
+  logical, intent(inout)         :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2)
+  integer, intent(inout)         :: mat(mo_tot_num, mo_tot_num)
+  
+  integer                        :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt
+  integer(bit_kind)              :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
+  integer                     :: phasemask(2,N_int*bit_kind_size)
+  
+  PROVIDE psi_selectors_coef_transp
+  mat = 0
+  
+  do i=1,N_int
+    negMask(i,1) = not(mask(i,1))
+    negMask(i,2) = not(mask(i,2))
+  end do
+
+  do i=1, N_sel ! interesting(0)
+    !i = interesting(ii)
+    if (interesting(i) < 0) then
+      stop 'prefetch interesting(i)'
+    endif
+
+    
+    mobMask(1,1) = iand(negMask(1,1), det(1,1,i))
+    mobMask(1,2) = iand(negMask(1,2), det(1,2,i))
+    nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
+
+    if(nt > 4) cycle
+
+    do j=2,N_int
+      mobMask(j,1) = iand(negMask(j,1), det(j,1,i))
+      mobMask(j,2) = iand(negMask(j,2), det(j,2,i))
+      nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
+    end do
+
+    if(nt > 4) cycle
+    
+    if (interesting(i) == i_gen) then
+        if(sp == 3) then
+          do j=1,mo_tot_num
+            do k=1,mo_tot_num
+              banned(j,k,2) = banned(k,j,1)
+            enddo
+          enddo
+        else
+          do k=1,mo_tot_num
+          do l=k+1,mo_tot_num
+            banned(l,k,1) = banned(k,l,1)
+          end do
+          end do
+        end if
+    end if
+
+    call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
+    call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
+    
+    perMask(1,1) = iand(mask(1,1), not(det(1,1,i)))
+    perMask(1,2) = iand(mask(1,2), not(det(1,2,i)))
+    do j=2,N_int
+      perMask(j,1) = iand(mask(j,1), not(det(j,1,i)))
+      perMask(j,2) = iand(mask(j,2), not(det(j,2,i)))
+    end do
+
+    call bitstring_to_list_in_selection(perMask(1,1), h(1,1), h(0,1), N_int)
+    call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int)
+
+    if (interesting(i) >= i_gen) then
+        call get_mask_phase(psi_det_sorted(1,1,interesting(i)), phasemask)
+        if(nt == 4) then
+          call count_d2(mat, p, sp)
+        else if(nt == 3) then
+          call count_d1(mat, p, sp)
+        else
+          mat(:,:) = mat(:,:) + 1
+        end if
+    else 
+        if(nt == 4) call past_d2(banned, p, sp)
+        if(nt == 3) call past_d1(bannedOrb, p)
+    end if
+  end do
+  
+  do i=1,mo_tot_num
+  do j=1,mo_tot_num
+    if(banned(i,j,1)) mat(i,j) = 0
+  end do
+  end do
+
+  if(sp == 3) then
+    do i=1,mo_tot_num
+      if(bannedOrb(i, 1)) mat(i, :) = 0
+      if(bannedOrb(i, 2)) mat(:, i) = 0
+    end do
+  else
+    do i=1,mo_tot_num
+      if(bannedOrb(i, sp)) then
+        mat(:,i) = 0
+        mat(i,:) = 0
+      end if
+    end do
+  end if
+end 
+
+
 
 subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting)
   use bitmasks
@@ -1040,6 +1149,65 @@ subroutine past_d1(bannedOrb, p)
 end 
 
 
+subroutine count_d1(mat, p, sp)
+  use bitmasks
+  implicit none
+
+  integer, intent(inout) :: mat(mo_tot_num, mo_tot_num)
+  integer, intent(in) :: p(0:4, 2), sp
+  integer :: i,s,j
+  
+
+  if(sp == 3) then
+    do i=1,p(0,1)
+      mat(p(i,1), :) += 1
+    end do
+    do i=1,p(0,2)
+      mat(:, p(i,2)) += 1
+    end do
+
+    do i=1,p(0,1)
+      do j=1,p(0,2)
+        mat(p(i,1), p(j,2)) -= 1
+      end do
+    end do
+  else
+    if(sp == 1 .and. p(0,2) /= 0) stop "count_d1 bug"
+    if(sp == 2 .and. p(0,1) /= 0) stop "count_d1 bug"
+    do i=1,p(0,sp)
+      mat(:p(i,sp), p(i,sp)) += 1
+      mat(p(i,sp), p(i,sp):) += 1
+      mat(p(i,sp), p(i,sp)) -= 1
+    end do
+  end if
+end 
+
+
+subroutine count_d2(mat, p, sp)
+  use bitmasks
+  implicit none
+
+  integer, intent(inout) :: mat(mo_tot_num, mo_tot_num)
+  integer, intent(in) :: p(0:4, 2), sp
+  integer :: i,j
+
+  if(sp == 3) then
+    do i=1,p(0,1)
+      do j=1,p(0,2)
+        mat(p(i,1), p(j,2)) += 1
+      end do
+    end do
+  else
+    do i=1,p(0, sp)
+      do j=1,i-1
+        mat(p(j,sp), p(i,sp)) += 1
+        mat(p(i,sp), p(j,sp)) += 1
+      end do
+    end do
+  end if
+end 
+
+
 subroutine past_d2(banned, p, sp)
   use bitmasks
   implicit none

plugins/dress_zmq/dress_stoch_routines.irp.f

@@ -15,8 +15,8 @@ subroutine ZMQ_dress(E, dress, delta, delta_s2, relative_error)
   integer, external              :: omp_get_thread_num
   double precision, intent(in)   :: relative_error, E
   double precision, intent(out)  :: dress(N_states)
-  double precision, intent(out)  :: delta(N_states, N_det_non_ref)
+  double precision, intent(out)  :: delta(N_states, N_det)
-  double precision, intent(out)  :: delta_s2(N_states, N_det_non_ref)
+  double precision, intent(out)  :: delta_s2(N_states, N_det)
   
   
   integer                        :: i, j, k, Ncp
@@ -32,7 +32,7 @@ subroutine ZMQ_dress(E, dress, delta, delta_s2, relative_error)
   !!!!!!!!!!!!!!! demander a TOTO !!!!!!!
   w(:) = 0.d0
   w(dress_stoch_istate) = 1.d0
-  call update_psi_average_norm_contrib(w)
+  !call update_psi_average_norm_contrib(w)
   
   
   
@@ -135,8 +135,8 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
   double precision, intent(out)  :: dress(N_states)
   double precision, allocatable  :: cp(:,:,:,:)
 
-  double precision, intent(out)  :: delta(N_states, N_det_non_ref)
+  double precision, intent(out)  :: delta(N_states, N_det)
-  double precision, intent(out)  :: delta_s2(N_states, N_det_non_ref)
+  double precision, intent(out)  :: delta_s2(N_states, N_det)
   double precision, allocatable  :: delta_loc(:,:,:), delta_det(:,:,:,:)
   double precision, allocatable  :: dress_detail(:,:)
   double precision               :: dress_mwen(N_states)
@@ -158,9 +158,9 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
   
   delta = 0d0
   delta_s2 = 0d0
-  allocate(delta_det(N_states, N_det_non_ref, 0:comb_teeth+1, 2))
+  allocate(delta_det(N_states, N_det, 0:comb_teeth+1, 2))
-  allocate(cp(N_states, N_det_non_ref, N_cp, 2), dress_detail(N_states, N_det_generators))
+  allocate(cp(N_states, N_det, N_cp, 2), dress_detail(N_states, N_det))
-  allocate(delta_loc(N_states, N_det_non_ref, 2))
+  allocate(delta_loc(N_states, N_det, 2))
   dress_detail = 0d0
   delta_det = 0d0
   cp = 0d0
@@ -192,8 +192,8 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
   loop = .true.
 
   pullLoop : do while (loop)
-    call pull_dress_results(zmq_socket_pull, ind, dress_mwen, delta_loc, task_id)
+    call pull_dress_results(zmq_socket_pull, ind, delta_loc, task_id)
-
+    dress_mwen(:) = 0d0 !!!!!!!! A CALCULER ICI
     dress_detail(:, ind) += dress_mwen(:)
     do j=1,N_cp !! optimizable
       if(cps(ind, j) > 0d0) then
@@ -202,7 +202,7 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
         integer :: toothMwen
         logical :: fracted
         fac = cps(ind, j) / cps_N(j) * dress_weight_inv(ind) * comb_step
-        do k=1,N_det_non_ref
+        do k=1,N_det
         do i_state=1,N_states
           cp(i_state,k,j,1) += delta_loc(i_state,k,1) * fac
           cp(i_state,k,j,2) += delta_loc(i_state,k,2) * fac
@@ -499,7 +499,7 @@ subroutine add_comb(com, computed, cp, N, tbc)
   implicit none
   double precision, intent(in) :: com
   integer, intent(inout) :: N
-  double precision, intent(inout) :: cp(N_det_non_ref)
+  double precision, intent(inout) :: cp(N_det)
   logical, intent(inout) :: computed(N_det_generators)
   integer, intent(inout) :: tbc(N_det_generators)
   integer :: i, k, l, dets(comb_teeth)

plugins/dress_zmq/dressing.irp.f

@@ -64,10 +64,7 @@ END_PROVIDER
 
 
 
- BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det_non_ref, N_det_ref) ]
+ BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det,2) ]
-&BEGIN_PROVIDER [ double precision, delta_ii, (N_states, N_det_ref) ]
-&BEGIN_PROVIDER [ double precision, delta_ij_s2, (N_states,N_det_non_ref, N_det_ref) ]
-&BEGIN_PROVIDER [ double precision, delta_ii_s2, (N_states, N_det_ref) ]  
   use bitmasks
   implicit none
 
@@ -77,18 +74,15 @@ END_PROVIDER
   double precision               :: E_CI_before, relative_error
   double precision, save :: errr = 0d0
 
-  allocate(dress(N_states), del(N_states, N_det_non_ref), del_s2(N_states, N_det_non_ref))
+  allocate(dress(N_states), del(N_states, N_det), del_s2(N_states, N_det))
 
   delta_ij = 0d0
-  delta_ii = 0d0
-  delta_ij_s2 = 0d0
-  delta_ii_s2 = 0d0
 
   E_CI_before = dress_E0_denominator(1) + nuclear_repulsion
   threshold_selectors = 1.d0
   threshold_generators = 1d0 
   if(errr /= 0d0) then
-    errr = errr / 2d0 !
+    errr = errr / 2d0 
   else
     errr = 1d-4
   end if
@@ -97,11 +91,12 @@ END_PROVIDER
   call ZMQ_dress(E_CI_before, dress, del, del_s2, abs(relative_error))
   
   delta_ij(:,:,1) = del(:,:)
-  delta_ij_s2(:,:,1) = del_s2(:,:)
+  !delta_ij_s2(:,:,1) = del_s2(:,:)
-  do i=N_det_non_ref,1,-1
+  delta_ij(:,:,2) = del_s2(:,:)
-    delta_ii(dress_stoch_istate,1) -= delta_ij(dress_stoch_istate, i, 1) / psi_ref_coef(1,dress_stoch_istate) * psi_non_ref_coef(i, dress_stoch_istate)
+  !do i=N_det,1,-1
-    delta_ii_s2(dress_stoch_istate,1) -= delta_ij_s2(dress_stoch_istate, i, 1) / psi_ref_coef(1,dress_stoch_istate) * psi_non_ref_coef(i, dress_stoch_istate)
+  !  delta_ii(dress_stoch_istate,1) -= delta_ij(dress_stoch_istate, i, 1) / psi_ref_coef(1,dress_stoch_istate) * psi_coef(i, dress_stoch_istate)
-  end do
+  !  delta_ii_s2(dress_stoch_istate,1) -= delta_ij_s2(dress_stoch_istate, i, 1) / psi_ref_coef(1,dress_stoch_istate) * psi_coef(i, dress_stoch_istate)
+  !end do
 END_PROVIDER
 
 

plugins/dress_zmq/dressing_vector.irp.f

@@ -0,0 +1,29 @@
+ BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
+&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
+ implicit none
+ BEGIN_DOC
+ ! Null dressing vectors
+ END_DOC
+ dressing_column_h(:,:) = 0.d0
+ dressing_column_s(:,:) = 0.d0
+
+ integer :: i,ii,k,j,jj, l
+ double precision :: f, tmp
+ double precision, external :: u_dot_v
+
+ do k=1,N_states
+   l = dressed_column_idx(k)
+   f = 1.d0/psi_coef(l,k)
+   do jj = 1, n_det
+     j = jj !idx_non_ref(jj)
+     dressing_column_h(j,k) = delta_ij   (k,jj,1)
+     dressing_column_s(j,k) = delta_ij   (k,jj,2)!delta_ij_s2(k,jj)
+   enddo
+   tmp = u_dot_v(dressing_column_h(1,k), psi_coef(1,k), N_det)
+   dressing_column_h(l,k) -= tmp * f
+   tmp = u_dot_v(dressing_column_s(1,k), psi_coef(1,k), N_det)
+   dressing_column_s(l,k) -= tmp * f
+ enddo
+
+END_PROVIDER
+

plugins/dress_zmq/run_dress_slave.irp.f

@@ -29,19 +29,11 @@ subroutine run_dress_slave(thread,iproc,energy)
   double precision,allocatable :: dress_detail(:)
   integer :: ind
   
-  integer(bit_kind),allocatable :: abuf(:,:,:)
-  integer(bit_kind) :: mask(N_int,2), omask(N_int,2)
- 
   double precision,allocatable :: delta_ij_loc(:,:,:) 
-  double precision,allocatable :: delta_ii_loc(:,:) 
   integer :: h,p,n
   logical :: ok
-  double precision :: contrib(N_states)
 
-  allocate(delta_ij_loc(N_states,N_det_non_ref,2) &
+  allocate(delta_ij_loc(N_states,N_det,2)) 
-  ,delta_ii_loc(N_states,2))
-  allocate(abuf(N_int, 2, N_det_non_ref))
-  allocate(dress_detail(N_states))
   
   zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
   zmq_socket_push      = new_zmq_push_socket(thread)
@@ -52,47 +44,15 @@ subroutine run_dress_slave(thread,iproc,energy)
     call end_zmq_push_socket(zmq_socket_push,thread)
     return
   end if
-  dress_detail = 0d0
   do
     call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
     
     if(task_id /= 0) then
       read (task,*) subset, i_generator
-      contrib = 0d0
       delta_ij_loc = 0d0
-      delta_ii_loc = 0d0
+      call alpha_callback(delta_ij_loc, i_generator, subset)
-      if(do_dress_with_alpha_buffer .or. do_dress_with_alpha) then
-        do h=1, hh_shortcut(0)
-          call apply_hole_local(psi_det_generators(1,1,i_generator), hh_exists(1, h), mask, ok, N_int)
-          if(.not. ok) cycle
-          omask = 0_bit_kind
-          if(hh_exists(1, h) /= 0) omask = mask
-          n = 1
-          do p=hh_shortcut(h), hh_shortcut(h+1)-1
-            call apply_particle_local(mask, pp_exists(1, p), abuf(1,1,n), ok, N_int)
-            if(ok) n = n + 1
-            if(n > N_det_non_ref) stop "Buffer too small in dress..."
-          end do
-          n = n - 1
-
-          if(n /= 0) then
-            if(do_dress_with_alpha_buffer) then
-              call dress_with_alpha_buffer(delta_ij_loc(1,1,1), delta_ii_loc(1,1), delta_ij_loc(1,1,2), delta_ii_loc(1,2), &
-                    i_generator,n,abuf,N_int,omask,contrib)
-            else
-              stop 'dress_with_alpha not implemented yet'
-            end if
-          endif
-        end do
-      else if(do_dress_with_generator) then
-        stop 'dress_with_generator not implemented yet'
-      else
-        stop 'no dressing level defined'
-      end if
-      dress_detail(:) = contrib
       call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
-      call push_dress_results(zmq_socket_push, i_generator, dress_detail, delta_ij_loc(1,1,1), task_id)
+      call push_dress_results(zmq_socket_push, i_generator, delta_ij_loc, task_id)
-      dress_detail(:) = 0d0
     else
       exit
     end if
@@ -103,13 +63,12 @@ subroutine run_dress_slave(thread,iproc,energy)
 end subroutine
 
 
-subroutine push_dress_results(zmq_socket_push, ind, dress_detail, delta_loc, task_id)
+subroutine push_dress_results(zmq_socket_push, ind, delta_loc, task_id)
   use f77_zmq
   implicit none
 
   integer(ZMQ_PTR), intent(in)   :: zmq_socket_push
-  double precision, intent(in)   :: dress_detail(N_states, N_det_generators)
+  double precision, intent(in)   :: delta_loc(N_states, N_det, 2)
-  double precision, intent(in)   :: delta_loc(N_states, N_det_non_ref, 2)
   integer, intent(in) :: ind, task_id
   integer :: rc, i
   
@@ -118,15 +77,8 @@ subroutine push_dress_results(zmq_socket_push, ind, dress_detail, delta_loc, tas
   if(rc /= 4) stop "push"
 
 
-  rc = f77_zmq_send( zmq_socket_push, dress_detail, 8*N_states, ZMQ_SNDMORE)
+  rc = f77_zmq_send( zmq_socket_push, delta_loc, 8*N_states*N_det*2, ZMQ_SNDMORE)
-  if(rc /= 8*N_states) stop "push"
+  if(rc /= 8*N_states*N_det*2) stop "push"
-
-  rc = f77_zmq_send( zmq_socket_push, delta_loc(1,1,1), 8*N_states*N_det_non_ref, ZMQ_SNDMORE)
-  if(rc /= 8*N_states*N_det_non_ref) stop "push"
-  
-  rc = f77_zmq_send( zmq_socket_push, delta_loc(1,1,2), 8*N_states*N_det_non_ref, ZMQ_SNDMORE)
-  if(rc /= 8*N_states*N_det_non_ref) stop "push"
-
   
   rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
   if(rc /= 4) stop "push"
@@ -141,30 +93,21 @@ IRP_ENDIF
 end subroutine
 
 
-subroutine pull_dress_results(zmq_socket_pull, ind, dress_detail, delta_loc, task_id)
+subroutine pull_dress_results(zmq_socket_pull, ind, delta_loc, task_id)
   use f77_zmq
   implicit none
   integer(ZMQ_PTR), intent(in)   :: zmq_socket_pull
-  double precision, intent(inout) :: dress_detail(N_states)
+  double precision, intent(inout) :: delta_loc(N_states, N_det, 2)
-  double precision, intent(inout) :: delta_loc(N_states, N_det_non_ref, 2)
-  double precision, allocatable :: dress_dress_mwen(:,:)
   integer, intent(out) :: ind
   integer, intent(out) :: task_id
-  integer :: rc, rn, i
+  integer :: rc, i
 
-  allocate(dress_dress_mwen(N_states, N_det_non_ref))
 
   rc = f77_zmq_recv( zmq_socket_pull, ind, 4, 0)
   if(rc /= 4) stop "pull"
   
-  rc = f77_zmq_recv( zmq_socket_pull, dress_detail, N_states*8, 0)
+  rc = f77_zmq_recv( zmq_socket_pull, delta_loc, N_states*8*N_det*2, 0)
-  if(rc /= 8*N_states) stop "pull"
+  if(rc /= 8*N_states*N_det*2) stop "pull"
-  
-  rc = f77_zmq_recv( zmq_socket_pull, delta_loc(1,1,1), N_states*8*N_det_non_ref, 0)
-  if(rc /= 8*N_states*N_det_non_ref) stop "pull"
-
-  rc = f77_zmq_recv( zmq_socket_pull, delta_loc(1,1,2), N_states*8*N_det_non_ref, 0)
-  if(rc /= 8*N_states*N_det_non_ref) stop "pull"
 
   rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
   if(rc /= 4) stop "pull"

plugins/mrcc_sto/mrcc_dress.irp.f

@@ -0,0 +1,37 @@
+
+! BEGIN_PROVIDER [ logical, do_dress_with_alpha ]
+!&BEGIN_PROVIDER [ logical, do_dress_with_alpha_buffer ]
+!&BEGIN_PROVIDER [ logical, do_dress_with_generator ]
+!  implicit none
+!  do_dress_with_alpha =          .false.
+!  do_dress_with_alpha_buffer =   .true.
+!  do_dress_with_generator =      .false.
+!END_PROVIDER
+
+subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, abuf, n_abuf)
+  use bitmasks
+  implicit none
+  double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2) 
+  integer, intent(in)            :: n_minilist, n_abuf
+  integer(bit_kind),intent(in)  :: abuf(N_int, 2, n_abuf), minilist(N_int, 2, n_minilist)
+  integer :: a, i, nref, nobt, deg
+  
+  do a=1,n_abuf
+    nref=0
+    do i=1,N_det
+      call get_excitation_degree(psi_det(1,1,i), abuf(1,1,a), deg, N_int) 
+      if(deg <= 2) nref = nref + 1
+    end do
+    nobt=0
+    do i=1,n_minilist
+      call get_excitation_degree(minilist(1,1,i), abuf(1,1,a), deg, N_int) 
+      if(deg <= 2) nobt = nobt + 1
+    end do
+
+    if(nref /= nobt) stop "foireous minilist"
+  end do
+
+  delta_ij_loc = 1d0
+end subroutine
+
+

plugins/mrcc_sto/mrcc_sto.irp.f

@@ -0,0 +1,14 @@
+program mrcc_sto
+  implicit none
+  BEGIN_DOC
+! TODO
+  END_DOC
+  print *, "!!!!!!========================!!!!!!"
+  print *, "!!!!!!========================!!!!!!"
+  print *, "!!!!!!========================!!!!!!"
+  print *, "MRCC_STO not implemented - acts as a unittest for dress_zmq"
+  print *, "!!!!!!========================!!!!!!"
+  print *, "!!!!!!========================!!!!!!"
+  print *, "!!!!!!========================!!!!!!"
+  call dress_zmq()
+end

plugins/mrcepa0/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ  DavidsonDressed
+DavidsonDressed Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils ZMQ

plugins/mrcepa0/mrcc_stoch_routines.irp.f

@@ -44,7 +44,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
 
   w = 0.d0
   w = 1.d0
-  call update_psi_average_norm_contrib(w)
+  !call update_psi_average_norm_contrib(w)