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

parent 74f8619b
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test/xc_functionals/refactor_test/testuite-xc.ref.log
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......@@ -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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