From f6f3e61cfd8006ab7b6873e030fea8f920410ed0 Mon Sep 17 00:00:00 2001
From: Henning Glawe <glaweh@debian.org>
Date: Thu, 30 Nov 2017 05:40:39 +0100
Subject: [PATCH] remove LDA_X from optb88

---
 parser/parser-quantum-espresso/QuantumEspressoXC.py   | 3 +++
 test/xc_functionals/refactor_test/testuite-xc.ref.log | 6 ------
 2 files changed, 3 insertions(+), 6 deletions(-)

diff --git a/parser/parser-quantum-espresso/QuantumEspressoXC.py b/parser/parser-quantum-espresso/QuantumEspressoXC.py
index f7f83f6..dcb5f2d 100644
--- a/parser/parser-quantum-espresso/QuantumEspressoXC.py
+++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py
@@ -702,6 +702,9 @@ EXCHANGE_GRADIENT_CORRECTION = [
         'xc_terms': [{
             'XC_functional_name': "GGA_X_OPTB88_VDW",
         }],
+        'xc_terms_subtract': [{
+            'XC_functional_name': 'LDA_X',
+        }],
         'xc_section_method': {
             'x_qe_xc_igcx_name':       "obk8",
             'x_qe_xc_igcx_comment':    "optB88  exchange",
diff --git a/test/xc_functionals/refactor_test/testuite-xc.ref.log b/test/xc_functionals/refactor_test/testuite-xc.ref.log
index 52d64dd..511364d 100644
--- a/test/xc_functionals/refactor_test/testuite-xc.ref.log
+++ b/test/xc_functionals/refactor_test/testuite-xc.ref.log
@@ -134,9 +134,6 @@ qe_xc: 0.00 OPTBK88 ( 1  4 23  1 0 0)
   },
   {
     "XC_functional_name": "LDA_C_PW"
-  },
-  {
-    "XC_functional_name": "LDA_X"
   }
 ]
 qe_xc: 0.00 VDW-DF2 ( 0 413 0 2)
@@ -583,9 +580,6 @@ qe_xc: 0.00 VDW-DF-OBK8 ( 1  4 23  0 1 0)
   {
     "XC_functional_name": "LDA_C_PW"
   },
-  {
-    "XC_functional_name": "LDA_X"
-  },
   {
     "XC_functional_name": "x_qe_VDW_DF1"
   }
-- 
GitLab