From b4a029acb049a9996d48312a167670ffb9c4e71e Mon Sep 17 00:00:00 2001 From: Henning Glawe <glaweh@debian.org> Date: Thu, 30 Nov 2017 07:21:53 +0100 Subject: [PATCH] remove LDA_C_PW from ggc/pw91 --- 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 555b764..16f3d2f 100644 --- a/parser/parser-quantum-espresso/QuantumEspressoXC.py +++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py @@ -808,6 +808,9 @@ CORRELATION_GRADIENT_CORRECTION = [ 'xc_terms': [{ 'XC_functional_name': "GGA_C_PW91", }], + 'xc_terms_subtract': [{ + 'XC_functional_name': 'LDA_C_PW', + }], 'xc_section_method': { 'x_qe_xc_igcc_name': "ggc", 'x_qe_xc_igcc_comment': "Perdew-Wang 91 corr.", diff --git a/test/xc_functionals/refactor_test/testuite-xc.ref.log b/test/xc_functionals/refactor_test/testuite-xc.ref.log index 3289efc..a4cfce1 100644 --- a/test/xc_functionals/refactor_test/testuite-xc.ref.log +++ b/test/xc_functionals/refactor_test/testuite-xc.ref.log @@ -492,9 +492,6 @@ qe_xc: 0.00 PW91 ( 1 4 2 2 0 0) }, { "XC_functional_name": "GGA_X_PW91" - }, - { - "XC_functional_name": "LDA_C_PW" } ] qe_xc: 0.00 SLA+PW+Q2DX+Q2DC ( 1 4 19 12 0 0) -- GitLab