Can diagonalize much larger spaces (ZMQ)

plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f

@@ -36,6 +36,7 @@ subroutine run_wf
   double precision :: t0, t1
   
   integer, external              :: zmq_get_dvector, zmq_get_N_det_generators 
+  integer, external              :: zmq_get8_dvector
   integer, external              :: zmq_get_ivector
   integer, external              :: zmq_get_psi, zmq_get_N_det_selectors
   integer, external              :: zmq_get_N_states_diag

src/Davidson/davidson_parallel.irp.f

@@ -82,11 +82,14 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze,
   double precision, allocatable  :: energy(:)
 
   integer, external :: zmq_get_dvector
+  integer, external :: zmq_get_dmatrix
 
   allocate(u_t(N_st,N_det))
   allocate (energy(N_st))
 
-  if (zmq_get_dvector(zmq_to_qp_run_socket, worker_id, 'u_t', u_t, size(u_t)) == -1) then
+  ! Warning : dimensions are permuted for performance considerations, It is OK
+  ! since we get the full matrix
+  if (zmq_get_dmatrix(zmq_to_qp_run_socket, worker_id, 'u_t', u_t, size(u_t,2), size(u_t,1) ) == -1) then
     print *,  irp_here, ': Unable to get u_t'
     deallocate(u_t,energy)
     return
@@ -313,6 +316,7 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
   double precision :: energy(N_st)
 
   integer, external :: zmq_put_dvector, zmq_put_psi, zmq_put_N_states_diag
+  integer, external :: zmq_put_dmatrix
 
   energy = 0.d0
 
@@ -325,7 +329,9 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
   if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',energy,size(energy)) == -1) then
     stop 'Unable to put energy on ZMQ server'
   endif
-  if (zmq_put_dvector(zmq_to_qp_run_socket, 1, 'u_t', u_t, size(u_t)) == -1) then
+  ! Warning : dimensions are permuted for performance considerations, It is OK
+  ! since we get the full matrix
+  if (zmq_put_dmatrix(zmq_to_qp_run_socket, 1, 'u_t', u_t, size(u_t,2),size(u_t,1) ) == -1) then
     stop 'Unable to put u_t on ZMQ server'
   endif
 

src/ZMQ/put_get.irp.f

@@ -218,17 +218,20 @@ integer function zmq_put8_dvector(zmq_to_qp_run_socket, worker_id, name, x, size
   rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE)
   if (rc /= len(trim(msg))) then
     zmq_put8_dvector = -1
+    print *,  'Failed in put_data'
     return 
   endif
 
-  rc = f77_zmq_send(zmq_to_qp_run_socket,x,size_x*8,0)
+  rc = f77_zmq_send8(zmq_to_qp_run_socket,x,size_x*8_8,0)
-  if (rc /= size_x*8) then
+  if (rc /= size_x*8_8) then
+    print *,  'Failed in send ', rc, size_x*8, size_x, N_det
     zmq_put8_dvector = -1
     return
   endif
 
   rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0)
   if (msg(1:rc) /= 'put_data_reply ok') then
+    print *,  'Failed in recv ',  rc
     zmq_put8_dvector = -1
     return
   endif
@@ -270,7 +273,7 @@ integer function zmq_get8_dvector(zmq_to_qp_run_socket, worker_id, name, x, size
       go to 10
     endif
 
-    rc = f77_zmq_recv(zmq_to_qp_run_socket,x,size_x*8,0)
+    rc = f77_zmq_recv8(zmq_to_qp_run_socket,x,size_x*8,0)
     if (rc /= size_x*8) then
       print *,  irp_here, 'rc /= size_x*8', rc, size_x*8
       zmq_get8_dvector = -1
@@ -300,6 +303,117 @@ end
 
 
 
+integer function zmq_put_dmatrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2)
+  use f77_zmq
+  implicit none
+  BEGIN_DOC
+! Put a float vector on the qp_run scheduler
+  END_DOC
+  integer(ZMQ_PTR), intent(in)   :: zmq_to_qp_run_socket
+  integer, intent(in)            :: worker_id
+  character*(*)                  :: name
+  integer, intent(in)            :: size_x1, size_x2
+  double precision, intent(in)   :: x(size_x1, size_x2)
+  integer*8                      :: rc
+  integer                        :: j
+  character*(256)                :: msg
+
+  zmq_put_dmatrix = 0
+
+  do j=1,size_x2
+    write(msg,'(A,1X,I8,1X,A,I8.8)') 'put_data '//trim(zmq_state), worker_id, trim(name), j
+    rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),ZMQ_SNDMORE)
+    if (rc /= len(trim(msg))) then
+      zmq_put_dmatrix = -1
+      print *,  'Failed in put_data', rc, j
+      return 
+    endif
+
+    rc = f77_zmq_send8(zmq_to_qp_run_socket,x(1,j),size_x1*8_8,0)
+    if (rc /= size_x1*8_8) then
+      print *,  'Failed in send ', rc, j
+      zmq_put_dmatrix = -1
+      return
+    endif
+
+    rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0)
+    if (msg(1:rc) /= 'put_data_reply ok') then
+      print *,  'Failed in recv ',  rc, j
+      zmq_put_dmatrix = -1
+      return
+    endif
+  enddo
+
+end
+
+
+integer function zmq_get_dmatrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2)
+  use f77_zmq
+  implicit none
+  BEGIN_DOC
+! Get a float vector from the qp_run scheduler
+  END_DOC
+  integer(ZMQ_PTR), intent(in)   :: zmq_to_qp_run_socket
+  integer, intent(in)            :: worker_id
+  integer, intent(in)            :: size_x1, size_x2
+  character*(*), intent(in)      :: name
+  double precision, intent(out)  :: x(size_x1,size_x2)
+  integer*8                      :: rc
+  integer                        :: j
+  character*(256)                :: msg
+
+  PROVIDE zmq_state
+  ! Success
+  zmq_get_dmatrix = 0
+
+  if (mpi_master) then
+    do j=1, size_x2
+      write(msg,'(A,1X,I8,1X,A,I8.8)') 'get_data '//trim(zmq_state), worker_id, trim(name),j
+      rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0)
+      if (rc /= len(trim(msg))) then
+        zmq_get_dmatrix = -1
+        print *,  irp_here, 'rc /= len(trim(msg))', rc, len(trim(msg))
+        go to 10
+      endif
+
+      rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0)
+      if (msg(1:14) /= 'get_data_reply') then
+        print *,  irp_here, 'msg(1:14) /= get_data_reply', msg(1:14)
+        zmq_get_dmatrix = -1
+        go to 10
+      endif
+
+      rc = f77_zmq_recv8(zmq_to_qp_run_socket,x(1,j),size_x1*8,0)
+      if (rc /= size_x1*8) then
+        print *,  irp_here, 'rc /= size_x1*8', rc, size_x1*8
+        zmq_get_dmatrix = -1
+        go to 10
+      endif
+    enddo
+  endif
+
+  10 continue
+
+  IRP_IF MPI_DEBUG
+    print *,  irp_here, mpi_rank
+    call MPI_BARRIER(MPI_COMM_WORLD, ierr)
+  IRP_ENDIF
+  IRP_IF MPI
+    integer :: ierr
+    include 'mpif.h'
+    call MPI_BCAST (zmq_get_dmatrix, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
+    if (ierr /= MPI_SUCCESS) then
+      print *,  irp_here//': Unable to broadcast zmq_get_dmatrix'
+      stop -1
+    endif
+    call MPI_BARRIER(MPI_COMM_WORLD,ierr)
+    call broadcast_chunks_double(x, int(size_x1,8)*int(size_x2,8))
+  IRP_ENDIF
+
+end
+
+
+
 integer function zmq_put8_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_x)
   use f77_zmq
   implicit none
@@ -323,7 +437,7 @@ integer function zmq_put8_ivector(zmq_to_qp_run_socket, worker_id, name, x, size
     return 
   endif
 
-  rc = f77_zmq_send(zmq_to_qp_run_socket,x,size_x*4,0)
+  rc = f77_zmq_send8(zmq_to_qp_run_socket,x,size_x*4,0)
   if (rc /= size_x*4) then
     zmq_put8_ivector = -1
     return
@@ -364,7 +478,7 @@ integer function zmq_get8_ivector(zmq_to_qp_run_socket, worker_id, name, x, size
       go to 10
     endif
 
-    rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0)
+    rc = f77_zmq_recv8(zmq_to_qp_run_socket,msg,len(msg),0)
     if (msg(1:14) /= 'get_data_reply') then
       zmq_get8_ivector = -1
       go to 10