corrected assert(N_states>1)

plugins/dress_zmq/dress_stoch_routines.irp.f

@@ -247,28 +247,28 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
 
     time = omp_get_wtime()
     
-    
-    if(time - timeLast > 1d0 .or. (.not. loop)) then
+    if((time - timeLast > 2d0) .or. (.not. loop)) then
       timeLast = time
       cur_cp = N_cp
-      if(.not. actually_computed(dress_jobs(1))) cycle pullLoop
-
-      do i=2,N_det_generators
+      
+      do i=1,N_det_generators
         if(.not. actually_computed(dress_jobs(i))) then
-          cur_cp = done_cp_at(i-1)
+          if(i /= 1) then
+            cur_cp = done_cp_at(i-1)
+          else
+            cur_cp = 0
+          end if
           exit
         end if
       end do
       if(cur_cp == 0) cycle pullLoop
       
-      
       double precision :: su, su2, eqt, avg, E0, val
       integer, external :: zmq_abort
 
       su = 0d0
       su2 = 0d0
       
-      if(N_states > 1) stop "dress_stoch : N_states == 1"
       do i=1, int(cps_N(cur_cp))
         call get_comb_val(comb(i), dress_detail, cur_cp, val)
         su += val
@@ -280,11 +280,14 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
       if(cp_first_tooth(cur_cp) <= comb_teeth) then
         E0 = E0 + dress_detail(1, first_det_of_teeth(cp_first_tooth(cur_cp))) * (1d0-fractage(cp_first_tooth(cur_cp)))
       end if
+
+
       call wall_time(time)
       if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 30)  .or. total_computed == N_det_generators) then
         ! Termination
-        !print '(G10.3, 2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
-!        print *, "GREPME", cur_cp, E+E0+avg, eqt, time-time0, total_computed
+        print ""
+        print "(A10,I5,F15.7,E12.4,F10.2)", "grepme", cur_cp, E+E0+avg, eqt, time-time0
+        print ""
         if (zmq_abort(zmq_to_qp_run_socket) == -1) then
           call sleep(1)
           if (zmq_abort(zmq_to_qp_run_socket) == -1) then
@@ -294,8 +297,9 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
       else
         if (cur_cp > old_cur_cp) then
           old_cur_cp = cur_cp
-!          print *, "GREPME", cur_cp, E+E0+avg, eqt, time-time0, total_computed
-          !print '(G10.3, 2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', Nabove(tooth), avg+E, eqt, time-time0, ''
+          print ""
+          print "(A10,I5,F15.7,E12.4,F10.2)", "grepme", cur_cp, E+E0+avg, eqt, time-time0
+          print ""
         endif
       endif
     end if
@@ -355,7 +359,7 @@ end function
 &BEGIN_PROVIDER [ integer, N_cps_max ]
   implicit none
   comb_teeth = 16
-  N_cps_max = 32
+  N_cps_max = 64
   gen_per_cp = (N_det_generators / N_cps_max) + 1
   N_cps_max += 1
 END_PROVIDER

plugins/mrcc_sto/mrcc_sto.irp.f

@@ -61,28 +61,29 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, det_minilist, n_minil
   if (perturbative_triples) then
     PROVIDE one_anhil fock_virt_total fock_core_inactive_total one_creat
   endif
+
   canbediamond = 0
   do l_sd=1,n_minilist
-   call get_excitation(det_minilist(1,1,l_sd),alpha,exc,degree1,phase,N_int)
-   call decode_exc(exc,degree1,h1,p1,h2,p2,s1,s2)
+    call get_excitation(det_minilist(1,1,l_sd),alpha,exc,degree1,phase,N_int)
+    call decode_exc(exc,degree1,h1,p1,h2,p2,s1,s2)
    
-   ok = (mo_class(h1)(1:1) == 'A' .or. mo_class(h1)(1:1) == 'I') .and. &
-        (mo_class(p1)(1:1) == 'A' .or. mo_class(p1)(1:1) == 'V') 
-   if(ok .and. degree1 == 2) then
-           ok = (mo_class(h2)(1:1) == 'A' .or. mo_class(h2)(1:1) == 'I') .and. &
-                (mo_class(p2)(1:1) == 'A' .or. mo_class(p2)(1:1) == 'V') 
-   end if
-   
-   if(ok) then
-     canbediamond += 1
-     excs_(:,:,:,l_sd,iproc) = exc(:,:,:)
-     phases_(l_sd, iproc) = phase
-   else
-     phases_(l_sd, iproc) = 0d0
-   end if
-   !call i_h_j(alpha,det_minilist(1,1,l_sd),N_int,hij_cache_(l_sd,iproc))
-   !call get_s2(alpha,det_minilist(1,1,l_sd),N_int,sij_cache_(l_sd,iproc))
-   call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij_cache_(l_sd,iproc), sij_cache_(l_sd,iproc))
+    ok = (mo_class(h1)(1:1) == 'A' .or. mo_class(h1)(1:1) == 'I') .and. &
+         (mo_class(p1)(1:1) == 'A' .or. mo_class(p1)(1:1) == 'V') 
+    if(ok .and. degree1 == 2) then
+            ok = (mo_class(h2)(1:1) == 'A' .or. mo_class(h2)(1:1) == 'I') .and. &
+                 (mo_class(p2)(1:1) == 'A' .or. mo_class(p2)(1:1) == 'V') 
+    end if
+    
+    if(ok) then
+      canbediamond += 1
+      excs_(:,:,:,l_sd,iproc) = exc(:,:,:)
+      phases_(l_sd, iproc) = phase
+    else
+      phases_(l_sd, iproc) = 0d0
+    end if
+    !call i_h_j(alpha,det_minilist(1,1,l_sd),N_int,hij_cache_(l_sd,iproc))
+    !call get_s2(alpha,det_minilist(1,1,l_sd),N_int,sij_cache_(l_sd,iproc))
+    call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij_cache_(l_sd,iproc), sij_cache_(l_sd,iproc))
   enddo
   if(canbediamond <= 1) return
 

plugins/mrcepa0/mrcc_stoch_routines.irp.f

@@ -365,9 +365,12 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
       if(cp_first_tooth(cur_cp) <= comb_teeth) then
         E0 = E0 + mrcc_detail(1, first_det_of_teeth(cp_first_tooth(cur_cp))) * (1d0-fractage(cp_first_tooth(cur_cp)))
       end if
-
-      print "(I5,F15.7,E12.4,F10.2)", cur_cp, E+E0+avg, eqt, time-timeInit
-
+      
+      if(cur_cp /= old_cur_cp) then
+        old_cur_cp = cur_cp
+        print "(A10, I5,F15.7,E12.4,F10.2)", "grepme", cur_cp, E+E0+avg, eqt, time-timeInit
+      end if
+      
       if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 30)  .or. total_computed == N_det_generators) then
         if (zmq_abort(zmq_to_qp_run_socket) == -1) then
           call sleep(1)