From 5e5c1b31449e3b197ac72b0a6341832c8c4486d8 Mon Sep 17 00:00:00 2001 From: Henning Glawe <glaweh@debian.org> Date: Thu, 30 Nov 2017 07:27:08 +0100 Subject: [PATCH] remove LDA_C_LYP from blyp --- parser/parser-quantum-espresso/QuantumEspressoXC.py | 3 +++ test/xc_functionals/refactor_test/testuite-xc.ref.log | 3 --- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/parser/parser-quantum-espresso/QuantumEspressoXC.py b/parser/parser-quantum-espresso/QuantumEspressoXC.py index 16f3d2f..3c14520 100644 --- a/parser/parser-quantum-espresso/QuantumEspressoXC.py +++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py @@ -821,6 +821,9 @@ CORRELATION_GRADIENT_CORRECTION = [ 'xc_terms': [{ 'XC_functional_name': "GGA_C_LYP", }], + 'xc_terms_subtract': [{ + 'XC_functional_name': 'LDA_C_LYP', + }], 'xc_section_method': { 'x_qe_xc_igcc_name': "blyp", 'x_qe_xc_igcc_comment': "Lee-Yang-Parr", diff --git a/test/xc_functionals/refactor_test/testuite-xc.ref.log b/test/xc_functionals/refactor_test/testuite-xc.ref.log index a4cfce1..5d12d2b 100644 --- a/test/xc_functionals/refactor_test/testuite-xc.ref.log +++ b/test/xc_functionals/refactor_test/testuite-xc.ref.log @@ -368,9 +368,6 @@ qe_xc: 0.00 OLYP ( 0 3 6 3 0 0) }, { "XC_functional_name": "GGA_X_OPTX" - }, - { - "XC_functional_name": "LDA_C_LYP" } ] qe_xc: 0.00 PBESOL ( 1 4 10 8 0 0) -- GitLab