From 08e557dac4a435eee4447d5fc67bd2a58b7d3e8e Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue, 10 May 2016 23:21:38 +0200
Subject: [PATCH] Repaired ZMQ

---
 plugins/Full_CI/H_apply.irp.f           |  5 +++++
 plugins/MRCC_CASSD/mrcc_cassd.irp.f     | 13 +++++++++++--
 plugins/MRCC_Utils/H_apply.irp.f        |  8 +++++++-
 src/Determinants/H_apply.irp.f          |  6 +++++-
 src/Determinants/H_apply_zmq.template.f |  8 ++++----
 5 files changed, 32 insertions(+), 8 deletions(-)

diff --git a/plugins/Full_CI/H_apply.irp.f b/plugins/Full_CI/H_apply.irp.f
index d6888dc3..596c947a 100644
--- a/plugins/Full_CI/H_apply.irp.f
+++ b/plugins/Full_CI/H_apply.irp.f
@@ -7,6 +7,11 @@ s.set_selection_pt2("epstein_nesbet_2x2")
 #s.unset_openmp()
 print s
 
+#s = H_apply("FCI_PT2")
+#s.set_perturbation("epstein_nesbet_2x2")
+#s.unset_openmp()
+#print s
+
 s = H_apply_zmq("FCI_PT2")
 s.set_perturbation("epstein_nesbet_2x2")
 s.unset_openmp()
diff --git a/plugins/MRCC_CASSD/mrcc_cassd.irp.f b/plugins/MRCC_CASSD/mrcc_cassd.irp.f
index 38cd3c55..0d49be89 100644
--- a/plugins/MRCC_CASSD/mrcc_cassd.irp.f
+++ b/plugins/MRCC_CASSD/mrcc_cassd.irp.f
@@ -65,8 +65,17 @@ subroutine run_pt2(N_st,energy)
   threshold_selectors = 1.d0 
   threshold_generators = 0.999d0 
  
-  N_det_generators = lambda_mrcc_pt2(0) 
-  do i=1,N_det_generators 
+  N_det_generators = lambda_mrcc_pt2(0) + N_det_cas
+  do i=1,N_det_cas
+    do k=1,N_int 
+      psi_det_generators(k,1,i) = psi_ref(k,1,i) 
+      psi_det_generators(k,2,i) = psi_ref(k,2,i) 
+    enddo 
+    do k=1,N_st 
+      psi_coef_generators(i,k) = psi_ref_coef(i,k) 
+    enddo 
+  enddo 
+  do i=N_det_cas+1,N_det_generators
     j = lambda_mrcc_pt2(i)  
     do k=1,N_int 
       psi_det_generators(k,1,i) = psi_non_ref(k,1,j) 
diff --git a/plugins/MRCC_Utils/H_apply.irp.f b/plugins/MRCC_Utils/H_apply.irp.f
index df2b67a0..449d262c 100644
--- a/plugins/MRCC_Utils/H_apply.irp.f
+++ b/plugins/MRCC_Utils/H_apply.irp.f
@@ -25,11 +25,17 @@ print s
 
 
 
-s = H_apply_zmq("mrcc_PT2")
+s = H_apply("mrcc_PT2")
 s.energy = "ci_electronic_energy_dressed"
 s.set_perturbation("epstein_nesbet_2x2")
 s.unset_openmp()
 print s
 
+#s = H_apply_zmq("mrcc_PT2")
+#s.energy = "ci_electronic_energy_dressed"
+#s.set_perturbation("epstein_nesbet_2x2")
+#s.unset_openmp()
+#print s
+
 END_SHELL
 
diff --git a/src/Determinants/H_apply.irp.f b/src/Determinants/H_apply.irp.f
index 28513597..e84e133e 100644
--- a/src/Determinants/H_apply.irp.f
+++ b/src/Determinants/H_apply.irp.f
@@ -386,7 +386,11 @@ subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,N_st,n,task_id)
 
     rc = f77_zmq_recv( zmq_socket_pull, pt2(1), 8*N_st, 0)
     if (rc /= 8*N_st) then
-      print *, irp_here,  'f77_zmq_recv( zmq_socket_pull, pt2(1,1) , 8*N_st, 0)'
+      print *,  ''
+      print *,  ''
+      print *,  ''
+      print *, irp_here,  'f77_zmq_recv( zmq_socket_pull, pt2(1) , 8*N_st, 0)'
+      print *,  rc
       stop 'error'
     endif
 
diff --git a/src/Determinants/H_apply_zmq.template.f b/src/Determinants/H_apply_zmq.template.f
index 1ce7e726..ccb01254 100644
--- a/src/Determinants/H_apply_zmq.template.f
+++ b/src/Determinants/H_apply_zmq.template.f
@@ -38,16 +38,16 @@ subroutine $subroutine($params_main)
     call add_task_to_taskserver(zmq_to_qp_run_socket,task)
   enddo
 
-  PROVIDE nproc
+  PROVIDE nproc N_states
   !$OMP PARALLEL DEFAULT(NONE) &
-  !$OMP PRIVATE(i, pt2, norm_pert, H_pert_diag, N_st, n, task_id)  &
-  !$OMP SHARED(zmq_socket_pair) & 
+  !$OMP PRIVATE(i) & 
+  !$OMP SHARED(zmq_socket_pair,N_states, pt2, norm_pert, H_pert_diag, n, task_id)  & 
   !$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)
+        call pull_pt2(zmq_socket_pair, pt2, norm_pert, H_pert_diag, N_states, n, task_id)
       else
         call $subroutine_slave_inproc(i)
       endif