From a6eee81b0e79c60165d53514c552a5ca28448492 Mon Sep 17 00:00:00 2001
From: Henning Glawe <glaweh@debian.org>
Date: Mon, 4 Dec 2017 18:39:29 +0100
Subject: [PATCH] update reference XC testsuite log
---
.../refactor_test/testuite-xc.ref.log | 71 ++++---------------
1 file changed, 15 insertions(+), 56 deletions(-)
diff --git a/test/xc_functionals/refactor_test/testuite-xc.ref.log b/test/xc_functionals/refactor_test/testuite-xc.ref.log
index 6678a8e..8ab9f8f 100644
--- a/test/xc_functionals/refactor_test/testuite-xc.ref.log
+++ b/test/xc_functionals/refactor_test/testuite-xc.ref.log
@@ -243,7 +243,7 @@ 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": "VDW_C_DF1+x_qe_GGA_X_OPTB86_VDW",
+ "XC_functional": "GGA_X_OPTB86_VDW_x_qe+VDW_C_DF1",
"x_qe_xc_icorr": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw",
@@ -259,10 +259,10 @@ qe_xc: 0.00 VDW-DF-OB86 ( 1 4 24 0 1 0)
}
[
{
- "XC_functional_name": "VDW_C_DF1"
+ "XC_functional_name": "GGA_X_OPTB86_VDW_x_qe"
},
{
- "XC_functional_name": "x_qe_GGA_X_OPTB86_VDW"
+ "XC_functional_name": "VDW_C_DF1"
}
]
qe_xc: 0.00 RVV10 ( 1 4 13 4 3 0)
@@ -645,7 +645,7 @@ qe_xc: 0.00 LDA ( 1 1 0 0 0 0)
]
qe_xc: 0.20 B3LYP ( 7 12 9 7 0 0)
{
- "XC_functional": "0.810*GGA_C_LYP+0.720*GGA_X_B88+0.200*HF_X+0.190*LDA_C_VWN",
+ "XC_functional": "HYB_GGA_XC_B3LYP",
"x_qe_xc_icorr": 12,
"x_qe_xc_icorr_comment": "B3LYP (0.19*vwn+0.81*lyp)",
"x_qe_xc_icorr_name": "b3lp",
@@ -661,25 +661,12 @@ qe_xc: 0.20 B3LYP ( 7 12 9 7 0 0)
}
[
{
- "XC_functional_name": "GGA_C_LYP",
- "XC_functional_weight": 0.81
- },
- {
- "XC_functional_name": "GGA_X_B88",
- "XC_functional_weight": 0.72
- },
- {
- "XC_functional_name": "HF_X",
- "XC_functional_weight": 0.2
- },
- {
- "XC_functional_name": "LDA_C_VWN",
- "XC_functional_weight": 0.19
+ "XC_functional_name": "HYB_GGA_XC_B3LYP"
}
]
qe_xc: 0.00 B3LYP ( 7 12 9 7 0 0)
{
- "XC_functional": "0.810*GGA_C_LYP+GGA_X_B88+0.190*LDA_C_VWN",
+ "XC_functional": "GGA_XC_B3LYP_x_qe",
"x_qe_xc_icorr": 12,
"x_qe_xc_icorr_comment": "B3LYP (0.19*vwn+0.81*lyp)",
"x_qe_xc_icorr_name": "b3lp",
@@ -695,15 +682,7 @@ qe_xc: 0.00 B3LYP ( 7 12 9 7 0 0)
}
[
{
- "XC_functional_name": "GGA_C_LYP",
- "XC_functional_weight": 0.81
- },
- {
- "XC_functional_name": "GGA_X_B88"
- },
- {
- "XC_functional_name": "LDA_C_VWN",
- "XC_functional_weight": 0.19
+ "XC_functional_name": "GGA_XC_B3LYP_x_qe"
}
]
qe_xc: 0.00 SLA PW PBX PBC (1434)
@@ -732,7 +711,7 @@ qe_xc: 0.00 SLA PW PBX PBC (1434)
]
qe_xc: 0.24 GAUP ( 1 4 20 4 0 0)
{
- "XC_functional": "GGA_C_PBE+x_qe_HYB_GGA_X_GAUP",
+ "XC_functional": "HYB_GGA_XC_GAU_PBE_x_qe",
"x_qe_xc_icorr": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw",
@@ -748,10 +727,7 @@ qe_xc: 0.24 GAUP ( 1 4 20 4 0 0)
}
[
{
- "XC_functional_name": "GGA_C_PBE"
- },
- {
- "XC_functional_name": "x_qe_HYB_GGA_X_GAUP"
+ "XC_functional_name": "HYB_GGA_XC_GAU_PBE_x_qe"
}
]
qe_xc: 0.00 GAUP ( 1 4 20 4 0 0)
@@ -852,7 +828,7 @@ qe_xc: 0.00 SLA PW TPSS TPSS (1476)
]
qe_xc: 0.25 HSE ( 1 4 12 4 0 0)
{
- "XC_functional": "GGA_C_PBE+HYB_GGA_XC_HSE06",
+ "XC_functional": "HYB_GGA_XC_HSE06",
"x_qe_xc_icorr": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw",
@@ -868,18 +844,12 @@ qe_xc: 0.25 HSE ( 1 4 12 4 0 0)
}
[
{
- "XC_functional_name": "GGA_C_PBE"
- },
- {
- "XC_functional_name": "HYB_GGA_XC_HSE06",
- "XC_functional_parameters": {
- "exx_mixing": 0.25
- }
+ "XC_functional_name": "HYB_GGA_XC_HSE06"
}
]
qe_xc: 0.00 HSE ( 1 4 12 4 0 0)
{
- "XC_functional": "GGA_C_PBE+HYB_GGA_XC_HSE06",
+ "XC_functional": "GGA_C_PBE+GGA_X_PBE",
"x_qe_xc_icorr": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw",
@@ -898,10 +868,7 @@ qe_xc: 0.00 HSE ( 1 4 12 4 0 0)
"XC_functional_name": "GGA_C_PBE"
},
{
- "XC_functional_name": "HYB_GGA_XC_HSE06",
- "XC_functional_parameters": {
- "exx_mixing": 0.0
- }
+ "XC_functional_name": "GGA_X_PBE"
}
]
qe_xc: 0.00 SLA PW PBX PBC ( 1 4 3 4 0)
@@ -930,7 +897,7 @@ qe_xc: 0.00 SLA PW PBX PBC ( 1 4 3 4 0)
]
qe_xc: 0.25 PBE0 ( 6 4 8 4 0 0)
{
- "XC_functional": "GGA_C_PBE+0.750*GGA_X_PBE+0.250*HF_X",
+ "XC_functional": "HYB_GGA_XC_PBEH",
"x_qe_xc_icorr": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw",
@@ -946,15 +913,7 @@ qe_xc: 0.25 PBE0 ( 6 4 8 4 0 0)
}
[
{
- "XC_functional_name": "GGA_C_PBE"
- },
- {
- "XC_functional_name": "GGA_X_PBE",
- "XC_functional_weight": 0.75
- },
- {
- "XC_functional_name": "HF_X",
- "XC_functional_weight": 0.25
+ "XC_functional_name": "HYB_GGA_XC_PBEH"
}
]
qe_xc: 0.00 PBE0 ( 6 4 8 4 0 0)
--
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