File: input.dat

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psi4 1:1.2.1-2
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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