Cleaning

src/cipsi/pt2_stoch_routines.irp.f

@@ -117,7 +117,6 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
 
   integer(ZMQ_PTR)               :: zmq_to_qp_run_socket, zmq_socket_pull
   integer, intent(in)            :: N_in
-!  integer, intent(inout)         :: N_in
   double precision, intent(in)   :: relative_error, E(N_states)
   type(pt2_type), intent(inout)  :: pt2_data, pt2_data_err
 !

src/cipsi/selection_buffer.irp.f

@@ -60,6 +60,7 @@ subroutine add_to_selection_buffer(b, det, val)
     b%val(b%cur) = val
     if(b%cur == size(b%val)) then
       call sort_selection_buffer(b)
+      b%cur = b%cur-1
     end if
   end if
 end subroutine
@@ -144,8 +145,8 @@ subroutine sort_selection_buffer(b)
 
   double precision :: rss
   double precision, external :: memory_of_double, memory_of_int
-  rss = memory_of_int(b%cur) + 2*N_int*memory_of_double(size(b%det,3))
+!  rss = memory_of_int(b%cur) + 2*N_int*memory_of_double(size(b%det,3))
-  call check_mem(rss,irp_here)
+!  call check_mem(rss,irp_here)
   allocate(iorder(b%cur), detmp(N_int, 2, size(b%det,3)))
   do i=1,b%cur
     iorder(i) = i
@@ -225,14 +226,14 @@ subroutine make_selection_buffer_s2(b)
       endif
       dup = .True.
       do k=1,N_int
-        if ( (tmp_array(k,1,i) /= tmp_array(k,1,j))                   &
+        if ( (tmp_array(k,1,i) /= tmp_array(k,1,j)) .or. &
-              .or. (tmp_array(k,2,i) /= tmp_array(k,2,j)) ) then
+             (tmp_array(k,2,i) /= tmp_array(k,2,j)) ) then
           dup = .False.
           exit
         endif
       enddo
       if (dup) then
-        val(i) = max(val(i), val(j))
+        val(i) = min(val(i), val(j))
         duplicate(j) = .True.
       endif
       j+=1
@@ -282,9 +283,6 @@ subroutine make_selection_buffer_s2(b)
     call configuration_to_dets_size(o(1,1,i),sze,elec_alpha_num,N_int)
     n_d = n_d + sze
     if (n_d > b%cur) then
-!      if (n_d - b%cur > b%cur - n_d + sze) then
-!        n_d = n_d - sze
-!      endif
       exit
     endif
   enddo
@@ -329,10 +327,11 @@ subroutine remove_duplicates_in_selection_buffer(b)
   integer(bit_kind), allocatable :: tmp_array(:,:,:)
   logical, allocatable           :: duplicate(:)
 
-  n_d = b%cur
   logical                        :: found_duplicates
   double precision               :: rss
   double precision, external     :: memory_of_double
+
+  n_d = b%cur
   rss = (4*N_int+4)*memory_of_double(n_d)
   call check_mem(rss,irp_here)
 

src/cipsi/slave_cipsi.irp.f

@@ -311,7 +311,7 @@ subroutine run_slave_main
           if (mpi_master) then
             print *,  'Running PT2'
           endif
-          !$OMP PARALLEL PRIVATE(i) NUM_THREADS(nproc_target+1)
+          !$OMP PARALLEL PRIVATE(i) NUM_THREADS(nproc_target)
           i = omp_get_thread_num()
           call run_pt2_slave(0,i,pt2_e0_denominator)
           !$OMP END PARALLEL

src/determinants/h_apply.irp.f

@@ -322,10 +322,7 @@ subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
     ASSERT (sum(popcnt(H_apply_buffer(iproc)%det(:,2,i))) == elec_beta_num)
   enddo
   do i=1,n_selected
-    do j=1,N_int
+    H_apply_buffer(iproc)%det(:,:,i+H_apply_buffer(iproc)%N_det) = det_buffer(:,:,i)
-      H_apply_buffer(iproc)%det(j,1,i+H_apply_buffer(iproc)%N_det) = det_buffer(j,1,i)
-      H_apply_buffer(iproc)%det(j,2,i+H_apply_buffer(iproc)%N_det) = det_buffer(j,2,i)
-    enddo
     ASSERT (sum(popcnt(H_apply_buffer(iproc)%det(:,1,i+H_apply_buffer(iproc)%N_det)) )== elec_alpha_num)
     ASSERT (sum(popcnt(H_apply_buffer(iproc)%det(:,2,i+H_apply_buffer(iproc)%N_det))) == elec_beta_num)
   enddo