From 3aef68ecf81f5462cd4fee4bb83b2b8fe0800c9e Mon Sep 17 00:00:00 2001
From: Henning Glawe <glaweh@debian.org>
Date: Sun, 3 Dec 2017 16:12:52 +0100
Subject: [PATCH] update vdw-df1 functional setting: x_qe_VDW_DF1 ->
VDW_C_DF1-LDA_C_PW
---
.../QuantumEspressoXC.py | 5 ++-
.../refactor_test/testuite-xc.ref.log | 35 ++++++-------------
2 files changed, 14 insertions(+), 26 deletions(-)
diff --git a/parser/parser-quantum-espresso/QuantumEspressoXC.py b/parser/parser-quantum-espresso/QuantumEspressoXC.py
index de4ec2a..9eb6ac0 100644
--- a/parser/parser-quantum-espresso/QuantumEspressoXC.py
+++ b/parser/parser-quantum-espresso/QuantumEspressoXC.py
@@ -1038,7 +1038,10 @@ VAN_DER_WAALS = [
None,
{
'xc_terms': [{
- 'XC_functional_name': "x_qe_VDW_DF1",
+ 'XC_functional_name': "VDW_C_DF1",
+ }],
+ 'xc_terms_subtract': [{
+ 'XC_functional_name': "LDA_C_PW",
}],
'xc_section_method': {
'x_qe_xc_inlc_name': "vdw1",
diff --git a/test/xc_functionals/refactor_test/testuite-xc.ref.log b/test/xc_functionals/refactor_test/testuite-xc.ref.log
index c6eace4..5660e49 100644
--- a/test/xc_functionals/refactor_test/testuite-xc.ref.log
+++ b/test/xc_functionals/refactor_test/testuite-xc.ref.log
@@ -229,7 +229,7 @@ qe_xc: 0.00 REVPBE ( 1 4 4 4 0 0)
]
qe_xc: 0.00 VDW-DF-C09 ( 1 4 16 0 1 0)
{
- "XC_functional": "GGA_X_C09X+LDA_C_PW+x_qe_VDW_DF1",
+ "XC_functional": "GGA_X_C09X+VDW_C_DF1",
"x_qe_xc_icorr": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw",
@@ -248,10 +248,7 @@ qe_xc: 0.00 VDW-DF-C09 ( 1 4 16 0 1 0)
"XC_functional_name": "GGA_X_C09X"
},
{
- "XC_functional_name": "LDA_C_PW"
- },
- {
- "XC_functional_name": "x_qe_VDW_DF1"
+ "XC_functional_name": "VDW_C_DF1"
}
]
qe_xc: 0.00 PZ ( 1 1 0 0 0 0)
@@ -274,7 +271,7 @@ qe_xc: 0.00 PZ ( 1 1 0 0 0 0)
]
qe_xc: 0.00 VDW-DF-OB86 ( 1 4 24 0 1 0)
{
- "XC_functional": "LDA_C_PW+x_qe_GGA_X_OPTB86_VDW+x_qe_VDW_DF1",
+ "XC_functional": "VDW_C_DF1+x_qe_GGA_X_OPTB86_VDW",
"x_qe_xc_icorr": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw",
@@ -290,13 +287,10 @@ qe_xc: 0.00 VDW-DF-OB86 ( 1 4 24 0 1 0)
}
[
{
- "XC_functional_name": "LDA_C_PW"
+ "XC_functional_name": "VDW_C_DF1"
},
{
"XC_functional_name": "x_qe_GGA_X_OPTB86_VDW"
- },
- {
- "XC_functional_name": "x_qe_VDW_DF1"
}
]
qe_xc: 0.00 RVV10 ( 1 4 13 4 3 0)
@@ -508,7 +502,7 @@ qe_xc: 0.00 SLA+PW+Q2DX+Q2DC ( 1 4 19 12 0 0)
]
qe_xc: 0.00 VDW-DF ( 1 4 4 0 1)
{
- "XC_functional": "GGA_X_PBE_R+LDA_C_PW+x_qe_VDW_DF1",
+ "XC_functional": "GGA_X_PBE_R+VDW_C_DF1",
"x_qe_xc_icorr": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw",
@@ -527,15 +521,12 @@ qe_xc: 0.00 VDW-DF ( 1 4 4 0 1)
"XC_functional_name": "GGA_X_PBE_R"
},
{
- "XC_functional_name": "LDA_C_PW"
- },
- {
- "XC_functional_name": "x_qe_VDW_DF1"
+ "XC_functional_name": "VDW_C_DF1"
}
]
qe_xc: 0.00 VDW-DF-OBK8 ( 1 4 23 0 1 0)
{
- "XC_functional": "GGA_X_OPTB88_VDW+LDA_C_PW+x_qe_VDW_DF1",
+ "XC_functional": "GGA_X_OPTB88_VDW+VDW_C_DF1",
"x_qe_xc_icorr": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw",
@@ -554,15 +545,12 @@ qe_xc: 0.00 VDW-DF-OBK8 ( 1 4 23 0 1 0)
"XC_functional_name": "GGA_X_OPTB88_VDW"
},
{
- "XC_functional_name": "LDA_C_PW"
- },
- {
- "XC_functional_name": "x_qe_VDW_DF1"
+ "XC_functional_name": "VDW_C_DF1"
}
]
qe_xc: 0.00 VDW-DF ( 1 4 4 0 1 0)
{
- "XC_functional": "GGA_X_PBE_R+LDA_C_PW+x_qe_VDW_DF1",
+ "XC_functional": "GGA_X_PBE_R+VDW_C_DF1",
"x_qe_xc_icorr": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw",
@@ -581,10 +569,7 @@ qe_xc: 0.00 VDW-DF ( 1 4 4 0 1 0)
"XC_functional_name": "GGA_X_PBE_R"
},
{
- "XC_functional_name": "LDA_C_PW"
- },
- {
- "XC_functional_name": "x_qe_VDW_DF1"
+ "XC_functional_name": "VDW_C_DF1"
}
]
qe_xc: 0.00 VDW-DF2 ( 1 4 13 0 2 0)
--
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