From 9121d1a60476bef94a10497ee399e0342a8d597c Mon Sep 17 00:00:00 2001
From: Emmanuel Giner <giner.emmanuel@gmail.com>
Date: Thu, 8 Sep 2016 15:48:52 +0200
Subject: [PATCH] corrected bugs in fock for MRPT

---
 plugins/MRPT_Utils/fock_like_operators.irp.f | 10 +++----
 plugins/MRPT_Utils/mrpt_utils.irp.f          | 29 ++++++++++++++------
 2 files changed, 24 insertions(+), 15 deletions(-)

diff --git a/plugins/MRPT_Utils/fock_like_operators.irp.f b/plugins/MRPT_Utils/fock_like_operators.irp.f
index 5900516e..2074daf6 100644
--- a/plugins/MRPT_Utils/fock_like_operators.irp.f
+++ b/plugins/MRPT_Utils/fock_like_operators.irp.f
@@ -11,8 +11,6 @@
   accu = 0.d0
   i_inact_core_orb = list_core_inact(i)
   do j = 1, n_core_inact_orb
-! do j = 1, elec_alpha_num
-!  j_inact_core_orb = j
    j_inact_core_orb = list_core_inact(j)
    accu += 2.d0 * mo_bielec_integral_jj(i_inact_core_orb,j_inact_core_orb)  & 
                 - mo_bielec_integral_jj_exchange(i_inact_core_orb,j_inact_core_orb)
@@ -84,8 +82,8 @@
      accu_exchange(2) += 2.d0 * nb * exchange
     enddo
    enddo
-   fock_core_inactive_from_act(i_inact_core_orb,1,i_state) = accu_coulomb + accu_exchange(1) 
-   fock_core_inactive_from_act(i_inact_core_orb,2,i_state) = accu_coulomb + accu_exchange(2) 
+   fock_core_inactive_from_act(i_inact_core_orb,1,i_state) = accu_coulomb - accu_exchange(1) 
+   fock_core_inactive_from_act(i_inact_core_orb,2,i_state) = accu_coulomb - accu_exchange(2) 
   enddo
  enddo
  END_PROVIDER
@@ -131,8 +129,8 @@
      accu_exchange(2) += 2.d0 * nb * exchange
     enddo
    enddo
-   fock_virt_from_act(i_virt_orb,1,i_state) = accu_coulomb + accu_exchange(1) 
-   fock_virt_from_act(i_virt_orb,2,i_state) = accu_coulomb + accu_exchange(2) 
+   fock_virt_from_act(i_virt_orb,1,i_state) = accu_coulomb - accu_exchange(1) 
+   fock_virt_from_act(i_virt_orb,2,i_state) = accu_coulomb - accu_exchange(2) 
   enddo
  enddo
  END_PROVIDER
diff --git a/plugins/MRPT_Utils/mrpt_utils.irp.f b/plugins/MRPT_Utils/mrpt_utils.irp.f
index 3b832b58..e298ae67 100644
--- a/plugins/MRPT_Utils/mrpt_utils.irp.f
+++ b/plugins/MRPT_Utils/mrpt_utils.irp.f
@@ -130,19 +130,30 @@
  print*, '2h1p = ',accu
 
  ! 2h2p   
- delta_ij_tmp = 0.d0
- call H_apply_mrpt_2h2p(delta_ij_tmp,N_det)
- accu = 0.d0
+!delta_ij_tmp = 0.d0
+!call H_apply_mrpt_2h2p(delta_ij_tmp,N_det)
+!accu = 0.d0
+!do i_state = 1, N_states
+!do i = 1, N_det
+! do j = 1, N_det
+!  accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
+!  delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
+! enddo
+!enddo
+!second_order_pt_new_2h2p(i_state) = accu(i_state) 
+!enddo
+!print*, '2h2p = ',accu
+
+ double precision :: contrib_2h2p(N_states)
+ call give_2h2p(contrib_2h2p)
  do i_state = 1, N_states
  do i = 1, N_det
-  do j = 1, N_det
-   accu(i_state) += delta_ij_tmp(j,i,i_state) * psi_coef(i,i_state) * psi_coef(j,i_state)
-   delta_ij(j,i,i_state) += delta_ij_tmp(j,i,i_state)
-  enddo
+   delta_ij(i,i,i_state) += contrib_2h2p(i_state)
  enddo
- second_order_pt_new_2h2p(i_state) = accu(i_state) 
+ second_order_pt_new_2h2p(i_state) = contrib_2h2p(i_state) 
  enddo
- print*, '2h2p = ',accu
+ print*, '2h2p = ',contrib_2h2p(1) 
+ 
 
  ! total  
  accu = 0.d0