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