From 6652da23f57dbb84f490913346ad31c13e628f68 Mon Sep 17 00:00:00 2001
From: Emmanuel Giner <giner.emmanuel@gmail.com>
Date: Sun, 8 Nov 2020 18:26:54 +0100
Subject: [PATCH] removed symmetry bug in a-b-2-RDM : warning it has no impacts
 on any quantity as long as all the elements of the two-rdm were used

---
 src/two_rdm_routines/update_rdm.irp.f         | 20 +++++++++++++++++--
 .../update_state_av_rdm.irp.f                 | 16 +++++++++++++--
 2 files changed, 32 insertions(+), 4 deletions(-)

diff --git a/src/two_rdm_routines/update_rdm.irp.f b/src/two_rdm_routines/update_rdm.irp.f
index 4d74280e..662b3ee9 100644
--- a/src/two_rdm_routines/update_rdm.irp.f
+++ b/src/two_rdm_routines/update_rdm.irp.f
@@ -356,12 +356,20 @@
       h2 = list_orb_reverse(h2)
       nkeys += 1
       do istate = 1, N_st
-       values(istate,nkeys) = c_1(istate) * phase
+       values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
       enddo
       keys(1,nkeys) = h1
       keys(2,nkeys) = h2
       keys(3,nkeys) = p1
       keys(4,nkeys) = h2
+      nkeys += 1
+      do istate = 1, N_st
+       values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
+      enddo
+      keys(1,nkeys) = h2
+      keys(2,nkeys) = h1
+      keys(3,nkeys) = h2
+      keys(4,nkeys) = p1
      enddo 
    else 
     ! Mono beta
@@ -377,12 +385,20 @@
       h2 = list_orb_reverse(h2)
       nkeys += 1
       do istate = 1, N_st
-       values(istate,nkeys) = c_1(istate) * phase
+       values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
       enddo
       keys(1,nkeys) = h1
       keys(2,nkeys) = h2
       keys(3,nkeys) = p1
       keys(4,nkeys) = h2
+      nkeys += 1
+      do istate = 1, N_st
+       values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
+      enddo
+      keys(1,nkeys) = h2
+      keys(2,nkeys) = h1
+      keys(3,nkeys) = h2
+      keys(4,nkeys) = p1
      enddo 
    endif
   else if(spin_trace)then
diff --git a/src/two_rdm_routines/update_state_av_rdm.irp.f b/src/two_rdm_routines/update_state_av_rdm.irp.f
index 35024331..bf7b6148 100644
--- a/src/two_rdm_routines/update_state_av_rdm.irp.f
+++ b/src/two_rdm_routines/update_state_av_rdm.irp.f
@@ -327,11 +327,17 @@
       if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
       h2 = list_orb_reverse(h2)
       nkeys += 1
-      values(nkeys) = c_1 * phase
+      values(nkeys) = 0.5d0 * c_1 * phase
       keys(1,nkeys) = h1
       keys(2,nkeys) = h2
       keys(3,nkeys) = p1
       keys(4,nkeys) = h2
+      nkeys += 1
+      values(nkeys) = 0.5d0 * c_1 * phase
+      keys(1,nkeys) = h2
+      keys(2,nkeys) = h1
+      keys(3,nkeys) = h2
+      keys(4,nkeys) = p1
      enddo 
    else 
     ! Mono beta
@@ -346,11 +352,17 @@
       if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
       h2 = list_orb_reverse(h2)
       nkeys += 1
-      values(nkeys) = c_1 * phase
+      values(nkeys) = 0.5d0 * c_1 * phase
       keys(1,nkeys) = h1
       keys(2,nkeys) = h2
       keys(3,nkeys) = p1
       keys(4,nkeys) = h2
+      nkeys += 1
+      values(nkeys) = 0.5d0 * c_1 * phase
+      keys(1,nkeys) = h2
+      keys(2,nkeys) = h1
+      keys(3,nkeys) = h2
+      keys(4,nkeys) = p1
      enddo 
    endif
   else if(spin_trace)then