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#! DFT Functional Smoke Test
test_dict = { #TEST
"B2PLYP": -76.2924549107, #TEST
"CAM-B3LYP": -76.3552628688, #TEST
"DLDF+D09": -76.8410958136, #TEST
"DSD-PBEP86-D3BJ": -76.2032218018, #TEST
"PBE": -76.2994541311, #TEST
} #TEST
molecule h2o {
0 1
O
H 1 1.0
H 1 1.0 2 104.5
}
set basis 6-31g
set dft_spherical_points 230
set dft_radial_points 75
set scf_type df
for k, v in test_dict.items():
if k == 'DSD-PBEP86-D3BJ' and 'dftd3' not in psi4.addons():
continue
ret = energy(k)
compare_values(v, ret, 5, "RKS 0 1 %15s Energy" % k)
pbe = {
"name": "PBE-TEST",
"x_functionals": { "GGA_X_PBE": {} },
"c_functionals": { "GGA_C_PBE": {} },
}
ret = energy("scf", dft_functional="PBE")
compare_values(test_dict["PBE"], ret, 5, "RKS 0 1 PBE Energy, dft_functional='PBE'") #TEST
ret = energy("scf", dft_functional=pbe)
compare_values(test_dict["PBE"], ret, 5, "RKS 0 1 PBE Energy, dft_functional=dict()") #TEST
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