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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 | #! DFT integral algorithms test, performing w-B97 RKS and UKS computations on water and its cation,
#! using all of the different integral algorithms. This tests both the ERI and ERF integrals.
Er = -75.318545 #TEST
Er_df = -75.319995 #TEST
r_ref = [Er, Er, Er, Er_df] #TEST
Eu = -74.970922 #TEST
Eu_df = -74.972318 #TEST
u_ref = [Eu, Eu, Eu, Eu_df] #TEST
algorithms = ["PK", "OUT_OF_CORE", "DIRECT", "DF"]
molecule h2o {
0 1
O
H 1 1.0
H 1 1.0 2 104.5
}
set {
basis sto-3g
dft_spherical_points 302
dft_radial_points 99
df_basis_scf cc-pvdz-ri
}
for n,algorithm in enumerate(algorithms):
set scf_type $algorithm
E = energy('wB97')
compare_values(r_ref[n], E, 5, "Closed-shell wB97 Energy (%s)" % algorithm) #TEST
molecule h2op {
1 2
O
H 1 1.0
H 1 1.0 2 104.5
}
set basis sto-3g
set reference uks
for n, algorithm in enumerate(algorithms):
set scf_type $algorithm
E = energy('wB97')
compare_values(u_ref[n], E, 5, "Open-shell wB97 Energy (%s)" % algorithm) #TEST
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