From 70bb9c2c8b52f3c3131fe0c0ed5e151d8e868a84 Mon Sep 17 00:00:00 2001
From: Henning Glawe <glaweh@debian.org>
Date: Fri, 8 Dec 2017 03:02:18 +0100
Subject: [PATCH] remove suffix _x_qe from xc functionals
definitions of all 5.4 xc functionals have been added to NOMAD common
https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional
---
parser/parser-quantum-espresso/QuantumEspressoXC.py | 8 ++++----
1 file changed, 4 insertions(+), 4 deletions(-)
diff --git a/parser/parser-quantum-espresso/QuantumEspressoXC.py b/parser/parser-quantum-espresso/QuantumEspressoXC.py
index a64dff5..c26d0a2 100644
--- a/parser/parser-quantum-espresso/QuantumEspressoXC.py
+++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py
@@ -242,7 +242,7 @@ EXCHANGE = [
},
{
'xc_terms': [{
- 'XC_functional_name': "LDA_X_KZK_x_qe",
+ 'XC_functional_name': "LDA_X_KZK",
}],
'xc_section_method': {
'x_qe_xc_iexch_name': "kzk",
@@ -363,7 +363,7 @@ CORRELATION = [
},
{
'xc_terms': [{
- 'XC_functional_name': "LDA_C_KZK_x_qe",
+ 'XC_functional_name': "LDA_C_KZK",
}],
'xc_section_method': {
'x_qe_xc_icorr_name': "kzk",
@@ -688,7 +688,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
},
{
'xc_terms': [{
- 'XC_functional_name': "HYB_GGA_XC_GAU_PBE_x_qe",
+ 'XC_functional_name': "HYB_GGA_XC_GAU_PBE",
'exx_compute_weight': lambda exx: 1.0 if (abs(exx) > 0.01) else 0.0
}, {
'XC_functional_name': "GGA_X_PBE",
@@ -747,7 +747,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
},
{
'xc_terms': [{
- 'XC_functional_name': "GGA_X_OPTB86_VDW_x_qe",
+ 'XC_functional_name': "GGA_X_OPTB86_VDW",
}],
'xc_terms_remove': [{
'XC_functional_name': 'LDA_X',
--
GitLab