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Commit a6eee81b authored by Henning Glawe's avatar Henning Glawe
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update reference XC testsuite log

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test/xc_functionals/refactor_test/testuite-xc.ref.log
+ 15
− 56
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...@@ -243,7 +243,7 @@ qe_xc: 0.00 PZ ( 1 1 0 0 0 0) ...@@ -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) 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": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang", "x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw", "x_qe_xc_icorr_name": "pw",
...@@ -259,10 +259,10 @@ qe_xc: 0.00 VDW-DF-OB86 ( 1 4 24 0 1 0) ...@@ -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) 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) ...@@ -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) 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": 12,
"x_qe_xc_icorr_comment": "B3LYP (0.19*vwn+0.81*lyp)", "x_qe_xc_icorr_comment": "B3LYP (0.19*vwn+0.81*lyp)",
"x_qe_xc_icorr_name": "b3lp", "x_qe_xc_icorr_name": "b3lp",
...@@ -661,25 +661,12 @@ qe_xc: 0.20 B3LYP ( 7 12 9 7 0 0) ...@@ -661,25 +661,12 @@ qe_xc: 0.20 B3LYP ( 7 12 9 7 0 0)
} }
[ [
{ {
"XC_functional_name": "GGA_C_LYP", "XC_functional_name": "HYB_GGA_XC_B3LYP"
"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
} }
] ]
qe_xc: 0.00 B3LYP ( 7 12 9 7 0 0) 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": 12,
"x_qe_xc_icorr_comment": "B3LYP (0.19*vwn+0.81*lyp)", "x_qe_xc_icorr_comment": "B3LYP (0.19*vwn+0.81*lyp)",
"x_qe_xc_icorr_name": "b3lp", "x_qe_xc_icorr_name": "b3lp",
...@@ -695,15 +682,7 @@ qe_xc: 0.00 B3LYP ( 7 12 9 7 0 0) ...@@ -695,15 +682,7 @@ qe_xc: 0.00 B3LYP ( 7 12 9 7 0 0)
} }
[ [
{ {
"XC_functional_name": "GGA_C_LYP", "XC_functional_name": "GGA_XC_B3LYP_x_qe"
"XC_functional_weight": 0.81
},
{
"XC_functional_name": "GGA_X_B88"
},
{
"XC_functional_name": "LDA_C_VWN",
"XC_functional_weight": 0.19
} }
] ]
qe_xc: 0.00 SLA PW PBX PBC (1434) qe_xc: 0.00 SLA PW PBX PBC (1434)
...@@ -732,7 +711,7 @@ 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) 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": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang", "x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw", "x_qe_xc_icorr_name": "pw",
...@@ -748,10 +727,7 @@ qe_xc: 0.24 GAUP ( 1 4 20 4 0 0) ...@@ -748,10 +727,7 @@ qe_xc: 0.24 GAUP ( 1 4 20 4 0 0)
} }
[ [
{ {
"XC_functional_name": "GGA_C_PBE" "XC_functional_name": "HYB_GGA_XC_GAU_PBE_x_qe"
},
{
"XC_functional_name": "x_qe_HYB_GGA_X_GAUP"
} }
] ]
qe_xc: 0.00 GAUP ( 1 4 20 4 0 0) qe_xc: 0.00 GAUP ( 1 4 20 4 0 0)
...@@ -852,7 +828,7 @@ qe_xc: 0.00 SLA PW TPSS TPSS (1476) ...@@ -852,7 +828,7 @@ qe_xc: 0.00 SLA PW TPSS TPSS (1476)
] ]
qe_xc: 0.25 HSE ( 1 4 12 4 0 0) 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": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang", "x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw", "x_qe_xc_icorr_name": "pw",
...@@ -868,18 +844,12 @@ qe_xc: 0.25 HSE ( 1 4 12 4 0 0) ...@@ -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_name": "HYB_GGA_XC_HSE06",
"XC_functional_parameters": {
"exx_mixing": 0.25
}
} }
] ]
qe_xc: 0.00 HSE ( 1 4 12 4 0 0) 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": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang", "x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw", "x_qe_xc_icorr_name": "pw",
...@@ -898,10 +868,7 @@ qe_xc: 0.00 HSE ( 1 4 12 4 0 0) ...@@ -898,10 +868,7 @@ qe_xc: 0.00 HSE ( 1 4 12 4 0 0)
"XC_functional_name": "GGA_C_PBE" "XC_functional_name": "GGA_C_PBE"
}, },
{ {
"XC_functional_name": "HYB_GGA_XC_HSE06", "XC_functional_name": "GGA_X_PBE"
"XC_functional_parameters": {
"exx_mixing": 0.0
}
} }
] ]
qe_xc: 0.00 SLA PW PBX PBC ( 1 4 3 4 0) 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) ...@@ -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) 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": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang", "x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw", "x_qe_xc_icorr_name": "pw",
...@@ -946,15 +913,7 @@ qe_xc: 0.25 PBE0 ( 6 4 8 4 0 0) ...@@ -946,15 +913,7 @@ qe_xc: 0.25 PBE0 ( 6 4 8 4 0 0)
} }
[ [
{ {
"XC_functional_name": "GGA_C_PBE" "XC_functional_name": "HYB_GGA_XC_PBEH"
},
{
"XC_functional_name": "GGA_X_PBE",
"XC_functional_weight": 0.75
},
{
"XC_functional_name": "HF_X",
"XC_functional_weight": 0.25
} }
] ]
qe_xc: 0.00 PBE0 ( 6 4 8 4 0 0) qe_xc: 0.00 PBE0 ( 6 4 8 4 0 0)
......
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