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Commit 1206158d authored by Henning Glawe's avatar Henning Glawe
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re-order testsuite input to always have exx=0 variant directly after the hybrid entry

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test/xc_functionals/refactor_test/testuite-xc.ref.log
+ 44
− 44
View file @ 1206158d
...@@ -692,9 +692,9 @@ qe_xc: 0.00 LDA ( 1 1 0 0 0 0) ...@@ -692,9 +692,9 @@ qe_xc: 0.00 LDA ( 1 1 0 0 0 0)
"XC_functional_name": "LDA_X" "XC_functional_name": "LDA_X"
} }
] ]
qe_xc: 0.00 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+GGA_X_B88+0.190*LDA_C_VWN", "XC_functional": "0.810*GGA_C_LYP+0.720*GGA_X_B88+0.200*HF_X+0.190*LDA_C_VWN",
"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",
...@@ -714,16 +714,21 @@ qe_xc: 0.00 B3LYP ( 7 12 9 7 0 0) ...@@ -714,16 +714,21 @@ qe_xc: 0.00 B3LYP ( 7 12 9 7 0 0)
"XC_functional_weight": 0.81 "XC_functional_weight": 0.81
}, },
{ {
"XC_functional_name": "GGA_X_B88" "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_name": "LDA_C_VWN",
"XC_functional_weight": 0.19 "XC_functional_weight": 0.19
} }
] ]
qe_xc: 0.20 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+0.720*GGA_X_B88+0.200*HF_X+0.190*LDA_C_VWN", "XC_functional": "0.810*GGA_C_LYP+GGA_X_B88+0.190*LDA_C_VWN",
"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",
...@@ -743,12 +748,7 @@ qe_xc: 0.20 B3LYP ( 7 12 9 7 0 0) ...@@ -743,12 +748,7 @@ qe_xc: 0.20 B3LYP ( 7 12 9 7 0 0)
"XC_functional_weight": 0.81 "XC_functional_weight": 0.81
}, },
{ {
"XC_functional_name": "GGA_X_B88", "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_name": "LDA_C_VWN",
...@@ -803,6 +803,30 @@ qe_xc: 0.24 GAUP ( 1 4 20 4 0 0) ...@@ -803,6 +803,30 @@ qe_xc: 0.24 GAUP ( 1 4 20 4 0 0)
"XC_functional_name": "x_qe_HYB_GGA_X_GAUP" "XC_functional_name": "x_qe_HYB_GGA_X_GAUP"
} }
] ]
qe_xc: 0.00 GAUP ( 1 4 20 4 0 0)
{
"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",
"x_qe_xc_iexch": 1,
"x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
"x_qe_xc_iexch_name": "sla",
"x_qe_xc_igcc": 4,
"x_qe_xc_igcc_comment": "Perdew-Burke-Ernzenhof corr",
"x_qe_xc_igcc_name": "pbc",
"x_qe_xc_igcx": 20,
"x_qe_xc_igcx_comment": "Gau-PBE hybrid exchange",
"x_qe_xc_igcx_name": "gaup"
}
[
{
"XC_functional_name": "GGA_C_PBE"
},
{
"XC_functional_name": "GGA_X_PBE"
}
]
qe_xc: 0.00 SLA PW PBE PBE ( 1 4 3 4 0) qe_xc: 0.00 SLA PW PBE PBE ( 1 4 3 4 0)
{ {
"XC_functional": "GGA_C_PBE+GGA_X_PBE", "XC_functional": "GGA_C_PBE+GGA_X_PBE",
...@@ -875,9 +899,9 @@ qe_xc: 0.00 SLA PW TPSS TPSS (1476) ...@@ -875,9 +899,9 @@ qe_xc: 0.00 SLA PW TPSS TPSS (1476)
"XC_functional_name": "MGGA_X_TPSS" "XC_functional_name": "MGGA_X_TPSS"
} }
] ]
qe_xc: 0.00 GAUP ( 1 4 20 4 0 0) qe_xc: 0.25 HSE ( 1 4 12 4 0 0)
{ {
"XC_functional": "GGA_C_PBE+GGA_X_PBE", "XC_functional": "GGA_C_PBE+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",
...@@ -887,16 +911,19 @@ qe_xc: 0.00 GAUP ( 1 4 20 4 0 0) ...@@ -887,16 +911,19 @@ qe_xc: 0.00 GAUP ( 1 4 20 4 0 0)
"x_qe_xc_igcc": 4, "x_qe_xc_igcc": 4,
"x_qe_xc_igcc_comment": "Perdew-Burke-Ernzenhof corr", "x_qe_xc_igcc_comment": "Perdew-Burke-Ernzenhof corr",
"x_qe_xc_igcc_name": "pbc", "x_qe_xc_igcc_name": "pbc",
"x_qe_xc_igcx": 20, "x_qe_xc_igcx": 12,
"x_qe_xc_igcx_comment": "Gau-PBE hybrid exchange", "x_qe_xc_igcx_comment": "HSE screened exchange",
"x_qe_xc_igcx_name": "gaup" "x_qe_xc_igcx_name": "hse"
} }
[ [
{ {
"XC_functional_name": "GGA_C_PBE" "XC_functional_name": "GGA_C_PBE"
}, },
{ {
"XC_functional_name": "GGA_X_PBE" "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)
...@@ -950,33 +977,6 @@ qe_xc: 0.00 SLA PW PBX PBC ( 1 4 3 4 0) ...@@ -950,33 +977,6 @@ qe_xc: 0.00 SLA PW PBX PBC ( 1 4 3 4 0)
"XC_functional_name": "GGA_X_PBE" "XC_functional_name": "GGA_X_PBE"
} }
] ]
qe_xc: 0.25 HSE ( 1 4 12 4 0 0)
{
"XC_functional": "GGA_C_PBE+HYB_GGA_XC_HSE06",
"x_qe_xc_icorr": 4,
"x_qe_xc_icorr_comment": "Perdew-Wang",
"x_qe_xc_icorr_name": "pw",
"x_qe_xc_iexch": 1,
"x_qe_xc_iexch_comment": "Slater (alpha=2/3)",
"x_qe_xc_iexch_name": "sla",
"x_qe_xc_igcc": 4,
"x_qe_xc_igcc_comment": "Perdew-Burke-Ernzenhof corr",
"x_qe_xc_igcc_name": "pbc",
"x_qe_xc_igcx": 12,
"x_qe_xc_igcx_comment": "HSE screened exchange",
"x_qe_xc_igcx_name": "hse"
}
[
{
"XC_functional_name": "GGA_C_PBE"
},
{
"XC_functional_name": "HYB_GGA_XC_HSE06",
"XC_functional_parameters": {
"exx_mixing": 0.25
}
}
]
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": "GGA_C_PBE+0.750*GGA_X_PBE+0.250*HF_X",
......
test/xc_functionals/testsuite-xc.dat
+ 3
− 3
View file @ 1206158d
...@@ -29,17 +29,17 @@ ...@@ -29,17 +29,17 @@
3 0.00 'PZ' (1100) 3 0.00 'PZ' (1100)
3 0.00 'P (1100) 3 0.00 'P (1100)
3 0.00 LDA ( 1 1 0 0 0 0) 3 0.00 LDA ( 1 1 0 0 0 0)
4 0.00 B3LYP ( 7 12 9 7 0 0)
4 0.20 B3LYP ( 7 12 9 7 0 0) 4 0.20 B3LYP ( 7 12 9 7 0 0)
4 0.00 B3LYP ( 7 12 9 7 0 0)
5 0.00 SLA PW PBX PBC (1434) 5 0.00 SLA PW PBX PBC (1434)
6 0.24 GAUP ( 1 4 20 4 0 0) 6 0.24 GAUP ( 1 4 20 4 0 0)
6 0.00 GAUP ( 1 4 20 4 0 0)
6 0.00 SLA PW PBE PBE ( 1 4 3 4 0) 6 0.00 SLA PW PBE PBE ( 1 4 3 4 0)
6 0.00 PBE (1434) 6 0.00 PBE (1434)
6 0.00 SLA PW TPSS TPSS (1476) 6 0.00 SLA PW TPSS TPSS (1476)
6 0.00 GAUP ( 1 4 20 4 0 0) 8 0.25 HSE ( 1 4 12 4 0 0)
8 0.00 HSE ( 1 4 12 4 0 0) 8 0.00 HSE ( 1 4 12 4 0 0)
8 0.00 SLA PW PBX PBC ( 1 4 3 4 0) 8 0.00 SLA PW PBX PBC ( 1 4 3 4 0)
8 0.25 HSE ( 1 4 12 4 0 0)
10 0.25 PBE0 ( 6 4 8 4 0 0) 10 0.25 PBE0 ( 6 4 8 4 0 0)
10 0.00 PBE0 ( 6 4 8 4 0 0) 10 0.00 PBE0 ( 6 4 8 4 0 0)
20 0.00 SLA PW PBE PBE ( 1 4 3 4 0 0) 20 0.00 SLA PW PBE PBE ( 1 4 3 4 0 0)
......
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