From a7594c270a8ffc4a2d3f6a96efe52dfa0ca1078e Mon Sep 17 00:00:00 2001
From: Pierre-Francois Loos <pierrefrancois.loos@gmail.com>
Date: Fri, 26 Feb 2021 09:55:10 +0100
Subject: [PATCH] UPBE

---
 GoDuck                                    | Bin 3345144 -> 3345144 bytes
 input/methods                             |   2 +-
 input/options                             |   4 ++--
 mol/h2.xyz                                |   2 +-
 src/eDFT/UPW92_lda_correlation_energy.f90 |   4 +---
 5 files changed, 5 insertions(+), 7 deletions(-)

diff --git a/GoDuck b/GoDuck
index ac64321013705ac028251f03d4bbe0725480af99..4b7a79c44f4cca826093630f5b91e051f2308854 100755
GIT binary patch
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delta 630
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diff --git a/input/methods b/input/methods
index 9dac2ea..504e70c 100644
--- a/input/methods
+++ b/input/methods
@@ -13,7 +13,7 @@
 # G0F2 evGF2 G0F3 evGF3
   F    F     F    F
 # G0W0* evGW* qsGW*
-  F    F    F
+  F    F    T
 # G0T0 evGT qsGT 
   F    F    F
 # MCMP2
diff --git a/input/options b/input/options
index f2afee0..eef2cae 100644
--- a/input/options
+++ b/input/options
@@ -5,7 +5,7 @@
 # CC: maxSCF thresh   DIIS n_diis
       64     0.00001  T    5
 # spin: TDA singlet triplet spin_conserved spin_flip 
-         T   T       T       T              T 
+         F   T       T       T              T 
 # GF: maxSCF thresh  DIIS n_diis lin eta renorm 
       256    0.00001 T    5      T   0.0  3      
 # GW/GT: maxSCF thresh  DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 
@@ -13,6 +13,6 @@
 # ACFDT: AC Kx  XBS
          F  F   T
 # BSE: BSE dBSE dTDA evDyn
-        T    T    T    F
+        F    T    T    F
 # MCMP2: nMC    nEq    nWalk dt  nPrint iSeed doDrift
          1000000 100000 10    0.3 10000 1234  T
diff --git a/mol/h2.xyz b/mol/h2.xyz
index fe38514..ce5f117 100644
--- a/mol/h2.xyz
+++ b/mol/h2.xyz
@@ -1,4 +1,4 @@
 2
 
 H 0.0 0.0 0.0
-H 0.0 0.0 1.05835
+H 0.0 0.0 0.7408481486
diff --git a/src/eDFT/UPW92_lda_correlation_energy.f90 b/src/eDFT/UPW92_lda_correlation_energy.f90
index e4dcb28..f661846 100644
--- a/src/eDFT/UPW92_lda_correlation_energy.f90
+++ b/src/eDFT/UPW92_lda_correlation_energy.f90
@@ -15,7 +15,7 @@ subroutine UPW92_lda_correlation_energy(nGrid,weight,rho,Ec)
 ! Local variables
 
   integer                       :: iG
-  double precision              :: ra,rb,r,rs,x,z
+  double precision              :: ra,rb,r,rs,z
   double precision              :: A_p,a1_p,b1_p,b2_p,b3_p,b4_p
   double precision              :: A_f,a1_f,b1_f,b2_f,b3_f,b4_f
   double precision              :: A_a,a1_a,b1_a,b2_a,b3_a,b4_a
@@ -79,7 +79,6 @@ subroutine UPW92_lda_correlation_energy(nGrid,weight,rho,Ec)
       r = ra + rb
       rs = (4d0*pi*r/3d0)**(-1d0/3d0)
       z = (ra - rb)/r
-      x = sqrt(rs)
 
       fz = (1d0 + z)**(4d0/3d0) + (1d0 - z)**(4d0/3d0) - 2d0
       fz = fz/(2d0*(2d0**(1d0/3d0) - 1d0))
@@ -106,7 +105,6 @@ subroutine UPW92_lda_correlation_energy(nGrid,weight,rho,Ec)
     if(rb > threshold) then
 
       rs = (4d0*pi*rb/3d0)**(-1d0/3d0)
-      x = sqrt(rs)
 
       ec_f = b1_f*sqrt(rs) + b2_f*rs + b3_f*rs**(3d0/2d0) + b4_f*rs**2
       ec_f = -2d0*A_f*(1d0 + a1_f*rs)*log(1d0 + 1d0/(2d0*A_f*ec_f))