From b49085733ae555d7eaa6e3e1c2221b60cb4d024d Mon Sep 17 00:00:00 2001
From: Yann Garniron <yann.garniron@yahoo.fr>
Date: Tue, 4 Oct 2016 11:30:49 +0200
Subject: [PATCH] bug with fci_zmq with N_states > 1

---
 plugins/Full_CI_ZMQ/selection_double.irp.f | 2 +-
 plugins/Full_CI_ZMQ/selection_single.irp.f | 3 ++-
 src/Davidson/davidson_parallel.irp.f       | 3 ---
 3 files changed, 3 insertions(+), 5 deletions(-)

diff --git a/plugins/Full_CI_ZMQ/selection_double.irp.f b/plugins/Full_CI_ZMQ/selection_double.irp.f
index a6f95329..18aeecfe 100644
--- a/plugins/Full_CI_ZMQ/selection_double.irp.f
+++ b/plugins/Full_CI_ZMQ/selection_double.irp.f
@@ -114,13 +114,13 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
       if(mat(1, p1, p2) == 0d0) cycle
       call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
       
-      val = mat(1, p1, p2)
       
       Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
       max_e_pert = 0d0
       
       do istate=1,N_states
         delta_E = E0(istate) - Hii
+        val = mat(istate, p1, p2)
         if (delta_E < 0.d0) then
           e_pert = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * val * val) - delta_E)
         else
diff --git a/plugins/Full_CI_ZMQ/selection_single.irp.f b/plugins/Full_CI_ZMQ/selection_single.irp.f
index 4b9f3f36..8ec4df68 100644
--- a/plugins/Full_CI_ZMQ/selection_single.irp.f
+++ b/plugins/Full_CI_ZMQ/selection_single.irp.f
@@ -83,12 +83,13 @@ subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0,
     if(bannedOrb(p1)) cycle
     if(vect(1, p1) == 0d0) cycle
     call apply_particle(mask, sp, p1, det, ok, N_int)
-    val = vect(1, p1)
+    
     
     Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
     max_e_pert = 0d0
     
     do istate=1,N_states
+      val = vect(istate, p1)
       delta_E = E0(istate) - Hii
       if (delta_E < 0.d0) then
         e_pert = 0.5d0 * (-dsqrt(delta_E * delta_E + 4.d0 * val * val) - delta_E)
diff --git a/src/Davidson/davidson_parallel.irp.f b/src/Davidson/davidson_parallel.irp.f
index 00c6f9d9..93a387bc 100644
--- a/src/Davidson/davidson_parallel.irp.f
+++ b/src/Davidson/davidson_parallel.irp.f
@@ -444,9 +444,6 @@ subroutine davidson_miniserver_get()
   integer(ZMQ_PTR)        requester
   character*(64)          address
   character*(20)          buffer
-!   integer(8),  intent(inout) :: det(N_int,2,*)
-!   double precision, intent(inout) :: u_0(*)
-!   integer,intent(out) :: nd
   integer                 rc
   
   address = trim(qp_run_address)//':11223'