Bug in ei_handler

scripts/ezfio_interface/ei_handler.py

@@ -345,7 +345,7 @@ def save_ezfio_provider(path_head, dict_code_provider):
     path = "{0}/ezfio_interface.irp.f".format(path_head)
 
     l_output = ["! DO NOT MODIFY BY HAND",
-                "! Created by $QP_ROOT/scripts/ezfio_interface.py",
+                "! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py",
                 "! from file {0}/EZFIO.cfg".format(path_head),
                 "\n"]
 

scripts/ezfio_interface/ezfio_generate_provider.py

@@ -56,6 +56,8 @@ END_PROVIDER
 
     def set_write(self):
         self.write = ""
+        if "size" in self.__dict__:
+            return
         if self.type in self.write_correspondance:
             write = self.write_correspondance[self.type]
             output = self.output

src/Determinants/H_apply_zmq.template.f

@@ -10,6 +10,7 @@ subroutine $subroutine($params_main)
   
   $decls_main
   
+  integer                        :: i
   integer                        :: i_generator
   double precision               :: wall_0, wall_1
   integer(omp_lock_kind)         :: lck
@@ -37,24 +38,22 @@ subroutine $subroutine($params_main)
     call add_task_to_taskserver(zmq_to_qp_run_socket,task)
   enddo
 
-  integer(ZMQ_PTR)               :: collector_thread
-  external                       :: $subroutine_collector
-  rc = pthread_create(collector_thread, $subroutine_collector)
-
-  !$OMP PARALLEL DEFAULT(private) 
-    !$OMP TASK PRIVATE(rc) 
-      rc = omp_get_thread_num()
-      call $subroutine_slave_inproc(rc)
-    !$OMP END TASK
-    !$OMP TASKWAIT
+  PROVIDE nproc
+  !$OMP PARALLEL DEFAULT(NONE) &
+  !$OMP PRIVATE(i, pt2, norm_pert, H_pert_diag, N_st, n, task_id)  &
+  !$OMP SHARED(zmq_socket_pair) & 
+  !$OMP num_threads(nproc+1)
+      i = omp_get_thread_num()
+      if (i == 0) then
+        call  $subroutine_collector()
+        integer :: n, task_id
+        call pull_pt2(zmq_socket_pair, pt2, norm_pert, H_pert_diag, N_st, n, task_id)
+      else
+        call $subroutine_slave_inproc(i)
+      endif
   !$OMP END PARALLEL
 
 
-  integer :: n, task_id
-  call pull_pt2(zmq_socket_pair, pt2, norm_pert, H_pert_diag, N_st, n, task_id)
-
-  rc = pthread_join(collector_thread)
-
   call end_zmq_pair_socket(zmq_socket_pair)
   call end_parallel_job(zmq_to_qp_run_socket,'$subroutine')
 

src/Integrals_Bielec/ao_bi_integrals.irp.f

@@ -374,20 +374,16 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
     call add_task_to_taskserver(zmq_to_qp_run_socket,task)
   enddo
 
-  integer(ZMQ_PTR)               :: collector_thread
-  external                       :: ao_bielec_integrals_in_map_collector
-  rc = pthread_create(collector_thread, ao_bielec_integrals_in_map_collector)
-
-  !$OMP PARALLEL DEFAULT(private) 
-    !$OMP TASK PRIVATE(i) 
+  PROVIDE nproc
+  !$OMP PARALLEL DEFAULT(private) num_threads(nproc+1)
       i = omp_get_thread_num()
-      call ao_bielec_integrals_in_map_slave_inproc(i)
-    !$OMP END TASK
-    !$OMP TASKWAIT
+      if (i==0) then
+        call ao_bielec_integrals_in_map_collector(i)
+      else
+        call ao_bielec_integrals_in_map_slave_inproc(i)
+      endif
   !$OMP END PARALLEL
 
-  rc = pthread_join(collector_thread)
-
   call end_parallel_job(zmq_to_qp_run_socket, 'ao_integrals')
 
 

src/Utils/util.irp.f

@@ -295,18 +295,6 @@ BEGIN_PROVIDER [ integer, nproc ]
   !$OMP END PARALLEL
 END_PROVIDER
 
-BEGIN_PROVIDER [ integer, iproc_save, (nproc) ]
- implicit none
- BEGIN_DOC
- ! iproc_save(i) = i-1. Used to start threads with pthreads.
- END_DOC
- integer :: i
- do i=1,nproc
-   iproc_save(i) = i-1
- enddo
-
-END_PROVIDER
-
 
 double precision function u_dot_v(u,v,sze)
   implicit none