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plugins/mrcepa0/dress_types.f90

@@ -0,0 +1,10 @@
+module dress_types
+  type dress_buffer
+    double precision, pointer :: buf(:,:,:), buf0(:,:), coef(:)
+    double precision :: N
+    integer, pointer :: det_to_buf(:), buf_to_det(:)
+    integer :: free_under, pos, N_slot
+    logical :: full
+  endtype
+end module
+

plugins/mrcepa0/mrcc_stoch_routines.irp.f

@@ -4,6 +4,14 @@ BEGIN_PROVIDER [ integer, fragment_first ]
 END_PROVIDER
 
 
+BEGIN_PROVIDER [ integer, mrcc_stoch_istate ]
+ implicit none
+ BEGIN_DOC
+ ! State considered
+ END_DOC
+ mrcc_stoch_istate = 1
+END_PROVIDER
+
 subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
   use dress_types
   use f77_zmq
@@ -14,7 +22,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
 
   integer(ZMQ_PTR)               :: zmq_to_qp_run_socket, zmq_socket_pull
   integer, external              :: omp_get_thread_num
-  double precision, intent(in)   :: relative_error, E
+  double precision, intent(in)   :: relative_error, E(N_states)
   double precision, intent(out)  :: mrcc(N_states)
   double precision, intent(out)  :: delta(N_states, N_det_non_ref)
   double precision, intent(out)  :: delta_s2(N_states, N_det_non_ref)
@@ -67,6 +75,7 @@ subroutine ZMQ_mrcc(E, mrcc, delta, delta_s2, relative_error)
 !  end do
 
   integer(ZMQ_PTR), external     :: new_zmq_to_qp_run_socket
+  integer, external              :: add_task_to_taskserver, zmq_set_running
   integer                        :: ipos
   ipos=1
   do i=1,N_mrcc_jobs
@@ -152,7 +161,6 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
   integer(ZMQ_PTR)               :: zmq_to_qp_run_socket
 
   integer(ZMQ_PTR), external     :: new_zmq_pull_socket
-  integer(ZMQ_PTR)               :: zmq_socket_pull
 
   integer :: more
   integer :: i, j, k, i_state, N, ntask
@@ -191,7 +199,6 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
   actually_computed = .false.
 
   zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
-  zmq_socket_pull = new_zmq_pull_socket()
   allocate(task_id(N_det_generators), ind(1))
   more = 1
   if (time0 < 0.d0) then
@@ -340,7 +347,6 @@ subroutine mrcc_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, m
   
   call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
 
-  call end_zmq_pull_socket(zmq_socket_pull)
 end subroutine
 
 

src/Determinants/determinants.irp.f

@@ -195,27 +195,27 @@ BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
           exists = (label == mo_label)
         endif
       endif
-    endif
 
-    if (exists) then
-      
-      double precision, allocatable  :: psi_coef_read(:,:)
-      allocate (psi_coef_read(N_det,N_states))
-      call ezfio_get_determinants_psi_coef(psi_coef_read)
-      do k=1,N_states
-        do i=1,N_det
-          psi_coef(i,k) = psi_coef_read(i,k)
+      if (exists) then
+        
+        double precision, allocatable  :: psi_coef_read(:,:)
+        allocate (psi_coef_read(N_det,N_states))
+        print *,  'Read psi_coef', N_det, N_states
+        call ezfio_get_determinants_psi_coef(psi_coef_read)
+        do k=1,N_states
+          do i=1,N_det
+            psi_coef(i,k) = psi_coef_read(i,k)
+          enddo
         enddo
-      enddo
-      deallocate(psi_coef_read)
-      print *,  'Read psi_coef'
-      
+        deallocate(psi_coef_read)
+        
+      endif
     endif
   endif
   IRP_IF MPI
     include 'mpif.h'
     integer                        :: ierr
-    call     MPI_BCAST( psi_coef, N_states*psi_det_size, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
+    call     MPI_BCAST( psi_coef, size(psi_coef), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
     if (ierr /= MPI_SUCCESS) then
       stop 'Unable to read psi_coef with MPI'
     endif