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xc with _v, _d3 should be carefully treated
1 parent 698a811 commit ccca2ff

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2 files changed

+4
-2
lines changed

2 files changed

+4
-2
lines changed

source/module_hamilt_general/module_vdw/dftd3_xc_name.h

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -35,7 +35,7 @@ namespace DFTD3 {
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{"XC_GGA_XC_EDF1", "edf1"},
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{"XC_GGA_XC_XLYP", "xlyp"},
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{"XC_GGA_XC_KT1", "kt1"},
38-
{"XC_GGA_XC_B97_D", "b97_d"},
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{"XC_GGA_XC_B97_D", "b97d"},
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{"XC_GGA_XC_PBE1W", "pbe1w"},
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{"XC_GGA_XC_MPWLYP1W", "mpwlyp1w"},
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{"XC_GGA_XC_PBELYP1W", "pbelyp1w"},
@@ -74,7 +74,7 @@ namespace DFTD3 {
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{"XC_HYB_GGA_XC_CAM_O3LYP", "cam_o3lyp"},
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{"XC_HYB_MGGA_XC_TPSS0", "tpss0"},
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{"XC_HYB_MGGA_XC_B94_HYB", "b94_hyb"},
77-
{"XC_HYB_GGA_XC_WB97X_D3", "wb97x_d3"},
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{"XC_HYB_GGA_XC_WB97X_D3", "wb97xd3"},
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{"XC_HYB_GGA_XC_LC_BLYP", "lc_blyp"},
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{"XC_HYB_GGA_XC_B3PW91", "b3pw91"},
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{"XC_HYB_GGA_XC_B3LYP", "b3lyp"},

source/module_hamilt_general/module_vdw/dftd3_xc_param.h

Lines changed: 2 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -238,6 +238,8 @@ namespace DFTD3 {
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{"pw1pw", {1.0, 1.4968, 1.4968, 1.1786, 1.0, 1.0, 1.0, 14.0, 0.0}},
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{"scan", {1.0, 1.324, 1.324, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}},
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{"wb97x", {1.0, 1.281, 1.281, 1.0, 1.094, 1.094, 1.0, 14.0, 0.0}},
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{"wb97xd3", {1.0, 1.281, 1.281, 1.0, 1.094, 1.094, 1.0, 14.0, 0.0}},
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// wb97x_d3 is special, thanks for review from @hebrewsnabla
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{"pbehpbe", {1.0, 1.5703, 1.5703, 1.401, 1.0, 1.0, 1.0, 14.0, 0.0}},
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{"xlyp", {1.0, 0.9384, 0.9384, 0.7447, 1.0, 1.0, 1.0, 14.0, 0.0}},
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{"mpwpw", {1.0, 1.3725, 1.3725, 1.9467, 1.0, 1.0, 1.0, 14.0, 0.0}},

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