in progress - iterations

configure

@@ -142,7 +142,7 @@ ezfio = Info(
     default_path=join(QP_ROOT_INSTALL, "EZFIO"))
 
 zeromq = Info(
-    url='http://download.zeromq.org/zeromq-4.0.7.tar.gz',
+    url='https://github.com/zeromq/zeromq4-1/releases/download/v4.1.5/zeromq-4.1.5.tar.gz',
     description=' ZeroMQ',
     default_path=join(QP_ROOT_LIB, "libzmq.a"))
 

install/scripts/install_zeromq.sh

@@ -15,14 +15,14 @@ function _install()
   ./configure --without-libsodium || exit 1
   make -j 8 || exit 1
   rm -f -- "${QP_ROOT}"/lib/libzmq.a "${QP_ROOT}"/lib/libzmq.so "${QP_ROOT}"/lib/libzmq.so.?
-# cp .libs/libzmq.a  "${QP_ROOT}"/lib 
-# cp .libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5
-  cp src/.libs/libzmq.a  "${QP_ROOT}"/lib 
-  cp src/.libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.4
+  cp .libs/libzmq.a  "${QP_ROOT}"/lib 
+  cp .libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.5
+# cp src/.libs/libzmq.a  "${QP_ROOT}"/lib 
+# cp src/.libs/libzmq.so "${QP_ROOT}"/lib/libzmq.so.4
   cp include/{zmq.h,zmq_utils.h} "${QP_ROOT}"/lib
   cd "${QP_ROOT}"/lib
-# ln -s libzmq.so.5 libzmq.so
-  ln -s libzmq.so.4 libzmq.so
+  ln -s libzmq.so.5 libzmq.so
+# ln -s libzmq.so.4 libzmq.so
   cd ${ORIG}
   return 0
 }

plugins/Full_CI_ZMQ/fci_zmq.irp.f

@@ -9,10 +9,13 @@ program Full_CI_ZMQ
   integer :: i,ithread
 
   integer(ZMQ_PTR) :: zmq_socket_push
-  integer(ZMQ_PTR) :: new_zmq_push_socket
+  integer(ZMQ_PTR), external :: new_zmq_push_socket
   zmq_context = f77_zmq_ctx_new ()
+  PROVIDE H_apply_buffer_allocated
   
+!   do while (N_det < N_det_max)
 
+    PROVIDE ci_electronic_energy
     PROVIDE nproc
     !$OMP PARALLEL PRIVATE(i,ithread,zmq_socket_push) num_threads(nproc+1)
     ithread = omp_get_thread_num()
@@ -23,12 +26,10 @@ program Full_CI_ZMQ
       
       do i=ithread,N_det_generators,nproc
         print *,  i , "/", N_det_generators
-      !!$OMP TASK DEFAULT(SHARED)
-      call select_connected(i, 1.d-6, ci_electronic_energy,zmq_socket_push)
-      !!$OMP END TASK
+        call select_connected(i, 1.d-7, ci_electronic_energy,zmq_socket_push)
       enddo
-    !!$OMP TASKWAIT
       print *, "END .... "
+      
       if (ithread == 1) then
         integer :: rc
         rc = f77_zmq_send(zmq_socket_push,0,1,0)
@@ -36,10 +37,12 @@ program Full_CI_ZMQ
           stop 'Error sending termination signal'
         endif
       endif
-    call end_zmq_push_socket(zmq_socket_push)
-
+      call end_zmq_push_socket(zmq_socket_push, 0)  
     endif
     !$OMP END PARALLEL
-      
+    call copy_H_apply_buffer_to_wf()
+    call diagonalize_CI
+    call save_wavefunction()
+!   end do    
 
 end

plugins/Full_CI_ZMQ/selection.irp.f

@@ -17,6 +17,9 @@ subroutine select_connected(i_generator,thr,E0,zmq_socket_push)
 
   double precision               :: fock_diag_tmp(2,mo_tot_num+1)
   
+!   print *, i_generator, "MM"
+!   return
+  
   
   call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
   integer :: k,l
@@ -49,20 +52,22 @@ subroutine receive_selected_determinants()
 ! Receive via ZMQ the selected determinants
   END_DOC
   integer(ZMQ_PTR) :: zmq_socket_pull
-  integer(ZMQ_PTR) :: new_zmq_pull_socket
+  integer(ZMQ_PTR), external :: new_zmq_pull_socket
 
-  integer(bit_kind) :: received_det(N_int,2), shtak(N_int, 2, 100000)
+  integer(bit_kind) :: received_det(N_int,2), shtak(N_int, 2, 100)
   integer :: msg_size, rc
-  integer :: acc, tac, j
-  logical, external :: detEq
+  integer :: acc, tac, j, robin
+  logical, external :: detEq, is_in_wavefunction
   acc = 0
   tac = 0
+  robin = 0
   msg_size = bit_kind*N_int*2
 
   zmq_socket_pull = new_zmq_pull_socket()
 
   grab : do while (f77_zmq_recv(zmq_socket_pull, received_det, msg_size, 0) == msg_size)
     tac += 1
+    if (is_in_wavefunction(received_det,N_int)) stop "???..."
     do j=1,acc
       if(detEq(received_det, shtak(1,1,j), N_int)) then
         cycle grab
@@ -70,12 +75,21 @@ subroutine receive_selected_determinants()
     end do
     acc += 1
     shtak(:,:,acc) = received_det
+    print *, acc, size(shtak, 3)
+    if(acc == size(shtak, 3)) then
+      print *, robin, nproc
+      call fill_H_apply_buffer_no_selection(acc,shtak,N_int,robin)
+      acc = 0
+      robin += 1
+      if(robin == nproc) robin = 0
+    end if
+    
     call debug_det(received_det,N_int)
     print *, "tot ", acc, tac
   end do grab
   print *, "tot ", acc, tac
+  call fill_H_apply_buffer_no_selection(acc,shtak,N_int,robin)
   call end_zmq_pull_socket(zmq_socket_pull)
-
 end
 
 subroutine select_singles(i_generator,thr,hole_mask,particle_mask,fock_diag_tmp,E0,zmq_socket_push)

src/Determinants/H_apply.irp.f

@@ -192,7 +192,7 @@ subroutine copy_H_apply_buffer_to_wf
   SOFT_TOUCH N_det psi_det psi_coef
   
   logical :: found_duplicates
-  call remove_duplicates_in_psi_det(found_duplicates)
+  !call remove_duplicates_in_psi_det(found_duplicates)
 end
 
 subroutine remove_duplicates_in_psi_det(found_duplicates)

src/ZMQ/utils.irp.f

@@ -347,19 +347,19 @@ subroutine end_zmq_pull_socket(zmq_socket_pull)
   integer                        :: rc
   character*(8), external        :: zmq_port
   
-  rc = f77_zmq_unbind(zmq_socket_pull,zmq_socket_pull_inproc_address)
+!  rc = f77_zmq_unbind(zmq_socket_pull,zmq_socket_pull_inproc_address)
 !   if (rc /= 0) then
 !     print *,  rc
 !     print *,  irp_here, 'f77_zmq_unbind(zmq_socket_pull,zmq_socket_pull_inproc_address)'
 !     stop 'error'
 !   endif
 
-  rc = f77_zmq_unbind(zmq_socket_pull,zmq_socket_pull_tcp_address)
-  if (rc /= 0) then
-    print *,  rc
-    print *,  irp_here, 'f77_zmq_unbind(zmq_socket_pull,zmq_socket_pull_tcp_address)'
-    stop 'error'
-  endif
+ ! rc = f77_zmq_unbind(zmq_socket_pull,zmq_socket_pull_tcp_address)
+!  if (rc /= 0) then
+!    print *,  rc
+!    print *,  irp_here, 'f77_zmq_unbind(zmq_socket_pull,zmq_socket_pull_tcp_address)'
+!    stop 'error'
+!  endif
   
   call sleep(1) ! see https://github.com/zeromq/libzmq/issues/1922