Merge branch 'develop' of github.com:QuantumPackage/qp2 into develop

src/cipsi/run_pt2_slave.irp.f

@@ -23,7 +23,22 @@ BEGIN_PROVIDER [ type(selection_buffer), global_selection_buffer ]
  call omp_unset_lock(global_selection_buffer_lock)
 END_PROVIDER
 
+
 subroutine run_pt2_slave(thread,iproc,energy)
+ use selection_types
+ use f77_zmq
+  implicit none
+
+  double precision, intent(in)    :: energy(N_states_diag)
+  integer,  intent(in)            :: thread, iproc
+  if (N_det > 1000000) then
+    call run_pt2_slave_large(thread,iproc,energy)
+  else
+    call run_pt2_slave_small(thread,iproc,energy)
+  endif
+end
+
+subroutine run_pt2_slave_small(thread,iproc,energy)
  use selection_types
  use f77_zmq
   implicit none
@@ -49,15 +64,132 @@ subroutine run_pt2_slave(thread,iproc,energy)
   integer :: n_tasks, k, N
   integer, allocatable :: i_generator(:), subset(:)
 
-  double precision :: rss
   double precision, external :: memory_of_double, memory_of_int
   integer :: bsize ! Size of selection buffers
+!  logical :: sending
+
+  allocate(task_id(pt2_n_tasks_max), task(pt2_n_tasks_max))
+  allocate(pt2(N_states,pt2_n_tasks_max), i_generator(pt2_n_tasks_max), subset(pt2_n_tasks_max))
+  allocate(variance(N_states,pt2_n_tasks_max))
+  allocate(norm(N_states,pt2_n_tasks_max))
+
+  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
+
+  integer, external :: connect_to_taskserver
+  if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
+    call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
+    return
+  endif
+
+  zmq_socket_push      = new_zmq_push_socket(thread)
+
+  b%N = 0
+  buffer_ready = .False.
+  n_tasks = 1
+
+!  sending = .False.
+  done = .False.
+  do while (.not.done)
+
+    n_tasks = max(1,n_tasks)
+    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
+      exit
+    endif
+    done = task_id(n_tasks) == 0
+    if (done) then
+      n_tasks = n_tasks-1
+    endif
+    if (n_tasks == 0) exit
+
+    do k=1,n_tasks
+      read (task(k),*) subset(k), i_generator(k), N
+    enddo
+    if (b%N == 0) then
+      ! Only first time
+      bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
+      call create_selection_buffer(bsize, bsize*2, b)
+      buffer_ready = .True.
+    else
+      ASSERT (N == b%N)
+    endif
+
+    double precision :: time0, time1
+    call wall_time(time0)
+    do k=1,n_tasks
+        pt2(:,k) = 0.d0
+        variance(:,k) = 0.d0
+        norm(:,k) = 0.d0
+        b%cur = 0
+!double precision :: time2
+!call wall_time(time2)
+        call select_connected(i_generator(k),energy,pt2(1,k),variance(1,k),norm(1,k),b,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)
+!print *,  '-->', i_generator(1), time1-time0, n_tasks
+
+    integer, external :: tasks_done_to_taskserver
+    if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
+      done = .true.
+    endif
+    call sort_selection_buffer(b)
+    call push_pt2_results(zmq_socket_push, i_generator, pt2, variance, norm, b, task_id, n_tasks)
+    b%cur=0
+
+!    ! Try to adjust n_tasks around nproc/2 seconds per job
+!    n_tasks = min(2*n_tasks,int( dble(n_tasks * nproc/2) / (time1 - time0 + 1.d0)))
+    n_tasks = 1
+  end do
+
+  integer, external :: disconnect_from_taskserver
+  do i=1,300
+    if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) /= -2) exit
+    call sleep(1)
+    print *,  'Retry disconnect...'
+  end do
+
+  call end_zmq_push_socket(zmq_socket_push,thread)
+  call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
+  if (buffer_ready) then
+    call delete_selection_buffer(b)
+  endif
+end subroutine
+
+
+subroutine run_pt2_slave_large(thread,iproc,energy)
+ use selection_types
+ use f77_zmq
+  implicit none
+
+  double precision, intent(in)    :: energy(N_states_diag)
+  integer,  intent(in)            :: thread, iproc
+  integer                         :: rc, i
+
+  integer                        :: worker_id, ctask, ltask
+  character*(512), allocatable   :: task(:)
+  integer, allocatable           :: task_id(:)
+
+  integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket
+  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket
+
+  integer(ZMQ_PTR), external     :: new_zmq_push_socket
+  integer(ZMQ_PTR)               :: zmq_socket_push
+
+  type(selection_buffer) :: b
+  logical :: done, buffer_ready
+
+  double precision,allocatable :: pt2(:,:), variance(:,:), norm(:,:)
+  integer :: n_tasks, k, N
+  integer, allocatable :: i_generator(:), subset(:)
+
+  integer :: bsize ! Size of selection buffers
   logical :: sending
   PROVIDE global_selection_buffer global_selection_buffer_lock
 
-  rss  = memory_of_int(pt2_n_tasks_max)*67.d0
-  rss += memory_of_double(pt2_n_tasks_max)*(N_states*3)
-  call check_mem(rss,irp_here)
 
   allocate(task_id(pt2_n_tasks_max), task(pt2_n_tasks_max))
   allocate(pt2(N_states,pt2_n_tasks_max), i_generator(pt2_n_tasks_max), subset(pt2_n_tasks_max))

src/cipsi/slave_cipsi.irp.f

@@ -232,6 +232,7 @@ subroutine run_slave_main
         endif
       IRP_ENDIF
 
+
       IRP_IF MPI_DEBUG
         call mpi_print('Entering OpenMP section')
       IRP_ENDIF
@@ -251,7 +252,7 @@ subroutine run_slave_main
                 + 64.d0*pt2_n_tasks_max           & ! task
                 + 3.d0*pt2_n_tasks_max*N_states   & ! pt2, variance, norm
                 + 1.d0*pt2_n_tasks_max            & ! i_generator, subset
-                + 2.d0*(N_int*2.d0*ii+ ii)        & ! selection buffer
+                + 3.d0*(N_int*2.d0*ii+ ii)        & ! selection buffer
                 + 1.d0*(N_int*2.d0*ii+ ii)        & ! sort selection buffer
                 + 2.0d0*(ii)                      & ! preinteresting, interesting,
                                                     ! prefullinteresting, fullinteresting
@@ -272,36 +273,36 @@ subroutine run_slave_main
           nproc_target = nproc_target - 1
 
         enddo
+        
+        if (N_det > 100000) then
 
-        if (mpi_master) then
+          if (mpi_master) then
-          print *,  'N_det', N_det
+            print *,  'N_det', N_det
-          print *,  'N_det_generators', N_det_generators
+            print *,  'N_det_generators', N_det_generators
-          print *,  'N_det_selectors', N_det_selectors
+            print *,  'N_det_selectors', N_det_selectors
-          print *,  'pt2_e0_denominator', pt2_e0_denominator
+            print *,  'pt2_e0_denominator', pt2_e0_denominator
-          print *,  'pt2_stoch_istate', pt2_stoch_istate
+            print *,  'pt2_stoch_istate', pt2_stoch_istate
-          print *,  'state_average_weight', state_average_weight
+            print *,  'state_average_weight', state_average_weight
-          print *,  'Number of threads', nproc_target
+            print *,  'Number of threads', nproc_target
-        endif
+          endif
-
-        if (.true.) then
-          PROVIDE psi_det_hii
 
           if (h0_type == 'SOP') then
-            PROVIDE psi_occ_pattern_hii det_to_occ_pattern
+            PROVIDE det_to_occ_pattern
           endif
-        endif
 
-        PROVIDE global_selection_buffer 
+          PROVIDE global_selection_buffer 
-        if (mpi_master) then
+          if (mpi_master) then
-          print *,  'Running PT2'
+            print *,  'Running PT2'
+          endif
+          !$OMP PARALLEL PRIVATE(i) NUM_THREADS(nproc_target+1)
+          i = omp_get_thread_num()
+          call run_pt2_slave(0,i,pt2_e0_denominator)
+          !$OMP END PARALLEL
+          FREE state_average_weight
+          print *,  mpi_rank, ': PT2 done'
+          print *,  '-------'
+
         endif
-        !$OMP PARALLEL PRIVATE(i) NUM_THREADS(nproc_target+1)
-        i = omp_get_thread_num()
-        call run_pt2_slave(0,i,pt2_e0_denominator)
-        !$OMP END PARALLEL
-        FREE state_average_weight
-        print *,  mpi_rank, ': PT2 done'
-        print *,  '-------'
       endif
 
       IRP_IF MPI

src/davidson/u0_h_u0.irp.f

@@ -41,13 +41,27 @@ subroutine u_0_H_u_0(e_0,s_0,u_0,n,keys_tmp,Nint,N_st,sze)
 
   double precision, allocatable   :: v_0(:,:), s_vec(:,:), u_1(:,:)
   double precision                :: u_dot_u,u_dot_v,diag_H_mat_elem
-  integer                         :: i,j
+  integer                         :: i,j, istate
 
   if ((n > 100000).and.distributed_davidson) then
     allocate (v_0(n,N_states_diag),s_vec(n,N_states_diag), u_1(n,N_states_diag))
     u_1(:,:) = 0.d0
     u_1(1:n,1:N_st) = u_0(1:n,1:N_st)
     call H_S2_u_0_nstates_zmq(v_0,s_vec,u_1,N_states_diag,n)
+  else if (n < n_det_max_full) then
+    allocate (v_0(n,N_st),s_vec(n,N_st), u_1(n,N_st))
+    v_0(:,:) = 0.d0
+    u_1(:,:) = 0.d0
+    s_vec(:,:) = 0.d0
+    u_1(1:n,1:N_st) = u_0(1:n,1:N_st)
+    do istate = 1,N_st
+      do j=1,n
+        do i=1,n
+          v_0(i,istate) = h_matrix_all_dets(i,j) * u_0(j,istate)
+          s_vec(i,istate) = S2_matrix_all_dets(i,j) * u_0(j,istate)
+        enddo
+      enddo
+    enddo
   else
     allocate (v_0(n,N_st),s_vec(n,N_st),u_1(n,N_st))
     u_1(:,:) = 0.d0

src/determinants/slater_rules.irp.f

@@ -1775,7 +1775,17 @@ subroutine ac_operator(iorb,ispin,key,hjj,Nint,na,nb)
   integer                        :: other_spin
   integer                        :: k,l,i
 
-  ASSERT (iorb > 0)
+  if (iorb < 1) then
+    print *,  irp_here, 'iorb < 1'
+    print *,  iorb, mo_num
+    stop -1
+  endif
+  if (iorb > mo_num) then
+    print *,  irp_here, 'iorb > mo_num'
+    print *,  iorb, mo_num
+    stop -1
+  endif
+
   ASSERT (ispin > 0)
   ASSERT (ispin < 3)
   ASSERT (Nint > 0)
@@ -1793,16 +1803,6 @@ subroutine ac_operator(iorb,ispin,key,hjj,Nint,na,nb)
   key(k,ispin) = ibset(key(k,ispin),l)
   other_spin = iand(ispin,1)+1
 
-  if (iorb < 1) then
-    print *,  irp_here, 'iorb < 1'
-    print *,  iorb, mo_num
-    stop -1
-  endif
-  if (iorb > mo_num) then
-    print *,  irp_here, 'iorb > mo_num'
-    print *,  iorb, mo_num
-    stop -1
-  endif
   hjj = hjj + mo_one_e_integrals(iorb,iorb)
 
   ! Same spin

src/zmq/utils.irp.f

@@ -603,12 +603,12 @@ subroutine end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in)
   do i=3600,1,-1
     rc = f77_zmq_send(zmq_to_qp_run_socket, 'end_job '//trim(zmq_state),8+len(trim(zmq_state)),0)
     rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 512, 0)
-    call sleep(1)
     if (trim(message(1:13)) == 'error waiting') then
       cycle
     else if (message(1:2) == 'ok') then
       exit
     endif
+    call sleep(1)
   end do
   if (i==0) then
     print *,  '.. Forcing kill ..'