From 4289859204709d6c50716184d7c3e6a901928ea3 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Thu, 31 Jan 2019 11:20:17 +0100
Subject: [PATCH] Introduced HF denominator

---
 src/cipsi/energy.irp.f         | 10 +++++++++-
 src/perturbation/h0_type.irp.f |  1 +
 2 files changed, 10 insertions(+), 1 deletion(-)

diff --git a/src/cipsi/energy.irp.f b/src/cipsi/energy.irp.f
index b7ba42bb..0ae5ad79 100644
--- a/src/cipsi/energy.irp.f
+++ b/src/cipsi/energy.irp.f
@@ -11,9 +11,15 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
  BEGIN_DOC
  ! E0 in the denominator of the PT2
  END_DOC
+ integer :: i,j
  if (initialize_pt2_E0_denominator) then
    if (h0_type == "EN") then
      pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
+   else if (h0_type == "HF") then
+     do i=1,N_states
+       j = maxloc(abs(psi_coef(:,i)),1)
+       pt2_E0_denominator(i) = psi_det_hii(j)
+     enddo
    else if (h0_type == "Barycentric") then
      pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
    else if (h0_type == "Variance") then
@@ -24,7 +30,9 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
      print *,  h0_type, ' not implemented'
      stop
    endif
-  call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')
+  do i=1,N_states
+    call write_double(6,pt2_E0_denominator(i)+nuclear_repulsion, 'PT2 Energy denominator')
+  enddo
  else
    pt2_E0_denominator = -huge(1.d0)
  endif
diff --git a/src/perturbation/h0_type.irp.f b/src/perturbation/h0_type.irp.f
index 17a47ce6..7dd58c2c 100644
--- a/src/perturbation/h0_type.irp.f
+++ b/src/perturbation/h0_type.irp.f
@@ -8,5 +8,6 @@ BEGIN_PROVIDER [ character*32,h0_type ]
  else
    h0_type = 'EN'
  endif
+!   h0_type = 'HF'
 END_PROVIDER