Fixed Fragments

plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f

@@ -6,7 +6,6 @@ BEGIN_PROVIDER [ integer, pt2_stoch_istate ]
  pt2_stoch_istate = 1
 END_PROVIDER
 
-
  BEGIN_PROVIDER [ integer, pt2_N_teeth ]
 &BEGIN_PROVIDER [ integer, pt2_minDetInFirstTeeth ]
 &BEGIN_PROVIDER [ integer, pt2_n_tasks_max ]
@@ -14,11 +13,14 @@ END_PROVIDER
   implicit none
   logical, external :: testTeethBuilding
   integer :: i
-  pt2_F(:) = 1
+  integer :: e
-  pt2_n_tasks_max = N_det_generators/100 + 1
+  e = elec_num - n_core_orb * 2
+  pt2_n_tasks_max = min(1+(e*(e-1))/2, int(dsqrt(dble(N_det_generators))))
   do i=1,N_det_generators
-    if (maxval(dabs(psi_coef_sorted_gen(i,:))) > 0.005d0) then
+    if (maxval(dabs(psi_coef_sorted_gen(i,1:N_states))) > 0.0001d0) then
-      pt2_F(i) = max(1,min( ((elec_alpha_num-n_core_orb)**2)/4, pt2_n_tasks_max))
+      pt2_F(i) = pt2_n_tasks_max
+    else
+      pt2_F(i) = 1
     endif
   enddo
   

plugins/Full_CI_ZMQ/run_pt2_slave.irp.f

@@ -43,10 +43,11 @@ subroutine run_pt2_slave(thread,iproc,energy)
   call create_selection_buffer(0, 0, buf)
 
   done = .False.
+  n_tasks = 1
   do while (.not.done)
 
-    n_tasks = max(1,n_tasks)
+!    n_tasks = max(1,n_tasks)
-    n_tasks = min(n_tasks,pt2_n_tasks_max)
+!    n_tasks = min(pt2_n_tasks_max,n_tasks)
 
     integer, external :: get_tasks_from_taskserver
     if (get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task, n_tasks) == -1) then
@@ -61,13 +62,17 @@ subroutine run_pt2_slave(thread,iproc,energy)
     enddo
 
     double precision :: time0, time1
-    call wall_time(time0)
+!    call wall_time(time0)
     do k=1,n_tasks
         pt2(:,k) = 0.d0
         buf%cur = 0
+!double precision :: time2
+!call wall_time(time2)
         call select_connected(i_generator(k),energy,pt2(1,k),buf,subset(k),pt2_F(i_generator(k)))
+!call wall_time(time1)
+!print *,  i_generator(1), time1-time2, n_tasks, pt2_F(i_generator(1))
     enddo
-    call wall_time(time1)
+!    call wall_time(time1)
 
     integer, external :: tasks_done_to_taskserver
     if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
@@ -75,9 +80,8 @@ subroutine run_pt2_slave(thread,iproc,energy)
     endif
     call push_pt2_results(zmq_socket_push, i_generator, pt2, task_id, n_tasks)
 
-    ! Try to adjust n_tasks around 1 second per job
+    ! Try to adjust n_tasks around nproc seconds per job
-    n_tasks = min(n_tasks,int( 1.d0*dble(n_tasks) / (time1 - time0 + 1.d-9)))+1
+!    n_tasks = min(2*n_tasks,int( dble(n_tasks * nproc) / (time1 - time0 + 1.d0)))
-!     n_tasks = n_tasks+1
   end do
 
   integer, external :: disconnect_from_taskserver

plugins/Full_CI_ZMQ/selection.irp.f

@@ -409,9 +409,11 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
   allocate(banned(mo_tot_num, mo_tot_num,2), bannedOrb(mo_tot_num, 2))
   allocate (mat(N_states, mo_tot_num, mo_tot_num))
   maskInd = -1
-  integer :: nb_count
+  integer :: nb_count, maskInd_save
+  logical :: found
   do s1=1,2
     do i1=N_holes(s1),1,-1   ! Generate low excitations first
+
       h1 = hole_list(i1,s1)
       call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int)
       

plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f

@@ -51,7 +51,9 @@ subroutine run_wf
   PROVIDE psi_det psi_coef threshold_generators threshold_selectors state_average_weight mpi_master
   PROVIDE zmq_state N_det_selectors pt2_stoch_istate N_det pt2_e0_denominator
   PROVIDE N_det_generators N_states N_states_diag
-  call MPI_BARRIER(MPI_COMM_WORLD, ierr)
+  IRP_IF MPI
+    call MPI_BARRIER(MPI_COMM_WORLD, ierr)
+  IRP_ENDIF
   do
 
     if (mpi_master) then