From b24950b706e621d2b8352202f670f82f3c0878b9 Mon Sep 17 00:00:00 2001
From: Pierre-Francois Loos <pierrefrancois.loos@gmail.com>
Date: Fri, 8 Oct 2021 15:18:21 +0200
Subject: [PATCH] bug in UG0F2

---
 input/dft        | 12 ++++++------
 input/methods    |  4 ++--
 input/options    |  2 +-
 src/GF/UG0F2.f90 |  2 +-
 4 files changed, 10 insertions(+), 10 deletions(-)

diff --git a/input/dft b/input/dft
index 8059451..0b96007 100644
--- a/input/dft
+++ b/input/dft
@@ -5,30 +5,30 @@
 # LDA          = 1: S51,CC-S51
 # GGA          = 2: B88,G96,PBE
 # MGGA         = 3: 
-# Hybrid       = 4: HF,B3,PBE
-  4 HF
+# Hybrid       = 4: HF,B3LYP,PBE
+  1 S51
 # correlation rung: 
 # Hartree      = 0: H
 # LDA          = 1: PW92,VWN3,VWN5,eVWN5
 # GGA          = 2: LYP,PBE
 # MGGA         = 3:
-# Hybrid       = 4: HF,LYP,PBE
+# Hybrid       = 4: HF,B3LYP,PBE
  0 H
 # quadrature grid SG-n
   1
 # Number of states in ensemble (nEns)
   2
 # occupation numbers 
+ 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
  1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
  
- 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
  1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
  
  1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
  1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
 # Ensemble weights: wEns(1),...,wEns(nEns-1)
-  0.5 0.0
+  0.0 0.0
 # N-centered?
  F 
 # Parameters for CC weight-dependent exchange functional
diff --git a/input/methods b/input/methods
index 817f4f1..444f417 100644
--- a/input/methods
+++ b/input/methods
@@ -1,9 +1,9 @@
 # RHF UHF KS MOM 
-  T   F   F  F   
+  F   F   T  F   
 # MP2* MP3 MP2-F12
   F   F   F
 # CCD DCD CCSD CCSD(T) 
-  F   F   T    F
+  F   F   F    F
 # drCCD rCCD lCCD pCCD
   F      F   F    F
 # CIS* CIS(D) CID CISD FCI
diff --git a/input/options b/input/options
index 4282258..11c2122 100644
--- a/input/options
+++ b/input/options
@@ -1,5 +1,5 @@
 # HF: maxSCF thresh   DIIS n_diis guess_type ortho_type mix_guess stability
-       1024    0.000000001  F    5      1          1         T         F
+       1024    0.000000001  T    5      1          1         F         F
 # MP: 
       
 # CC: maxSCF thresh   DIIS n_diis
diff --git a/src/GF/UG0F2.f90 b/src/GF/UG0F2.f90
index e39ab8c..0389f93 100644
--- a/src/GF/UG0F2.f90
+++ b/src/GF/UG0F2.f90
@@ -79,7 +79,7 @@ subroutine UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linearize,eta,
 ! Compute self-energy !
 !---------------------!
 
-  call unrestricted_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eGF2,SigC,Z)
+  call unrestricted_self_energy_GF2_diag(nBas,nC,nO,nV,nR,eta,ERI_aaaa,ERI_aabb,ERI_bbbb,eHF,eHF,SigC,Z)
 
 !-----------------------------------!
 ! Solve the quasi-particle equation !