truncate_wf_spin

plugins/Bk/dressing.irp.f

@@ -53,7 +53,9 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minili
     do i_state=1,N_states
       hdress = c_alpha(i_state) * i_h_alpha
       sdress = c_alpha(i_state) * i_s_alpha
+      !$OMP ATOMIC
       delta_ij_loc(i_state,j,1) = delta_ij_loc(i_state,j,1) + hdress
+      !$OMP ATOMIC
       delta_ij_loc(i_state,j,2) = delta_ij_loc(i_state,j,2) + sdress
     enddo
   enddo

plugins/QMC/truncate_wf_spin.irp.f

@@ -65,9 +65,24 @@ subroutine run
       enddo
       !$OMP END PARALLEL DO
     endif
-    if (ci_threshold > norm_sort(j)) then
-      cycle
+    if (ci_threshold <= norm_sort(j)) then
+      exit
     endif
+  enddo
+
+  m = 0
+  do k=1,n_det
+    if (sum(psi_bilinear_matrix_values(k,1:N_states)) /= 0.d0) then
+    m = m+1
+    endif
+  enddo
+
+  do k=1,N_states
+    E = E_0(k) + nuclear_repulsion
+  enddo
+  print *,  'Number of determinants:', m
+  call wf_of_psi_bilinear_matrix(.True.)
+  call save_wavefunction
 
   u_0(1:N_det,1:N_states) = psi_bilinear_matrix_values(1:N_det,1:N_states)
   v_0(1:N_det,1:N_states) = 0.d0
@@ -93,25 +108,9 @@ subroutine run
   double precision, external :: u_dot_u, u_dot_v
   do i=1,N_states
     e_0(i) = u_dot_v(u_0(1,i),v_0(1,i),N_det)/u_dot_u(u_0(1,i),N_det)
-      print *,  'E = ', e_0(i) + nuclear_repulsion
+    print *,  'E(',i,') = ', e_0(i) + nuclear_repulsion
   enddo
 
-    m = 0
-    do k=1,n_det
-     if (sum(psi_bilinear_matrix_values(k,1:N_states)) /= 0.d0) then
-      m = m+1
-     endif
-    enddo
-
-    do k=1,N_states
-      E = E_0(k) + nuclear_repulsion
-    enddo
-    print *,  'Number of determinants:', m
-    exit
-  enddo
-  call wf_of_psi_bilinear_matrix(.True.)
-  call save_wavefunction
-
   deallocate (iorder, norm_sort)
 end
 

plugins/dress_zmq/dress_stoch_routines.irp.f

@@ -369,7 +369,7 @@ end function
 ! gen_per_cp : number of generators per checkpoint
   END_DOC
   comb_teeth = 64
-  N_cps_max = 64
+  N_cps_max = 256
   gen_per_cp = (N_det_generators / N_cps_max) + 1
 END_PROVIDER