/usr/share/psi4/samples/pywrap-freq-g-sowreap/test.in is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
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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 | #! Finite difference of gradients frequency, run in sow/reap mode.
print 'This file will not work outside a cmake test environment.'
molecule h2o {
symmetry c1
O
H 1 0.9894093
H 1 0.9894093 2 100.02688
X 1 1.0 2 90.0 3 30.0
}
set {
basis sto-3g
d_convergence 11
scf_type pk
points 3
}
frequencies('scf', dertype='gradient', mode='sow')
anal_freqs = psi4.Vector(3) #TEST
anal_freqs.set(0, 0, 2170.045) #TEST
anal_freqs.set(0, 1, 4140.001) #TEST
anal_freqs.set(0, 2, 4391.065) #TEST
ref_zpve = 0.024378893351 #TEST
ref_eq_nre = 8.90648922437 #TEST
ref_eq_e = -74.9659011923 #TEST
fd_freqs = get_frequencies() #TEST
#compare_vectors(anal_freqs, fd_freqs, 1, 'Frequencies') #TEST
#compare_values(ref_zpve, get_variable('ZPVE'), 4, 'ZPVE') #TEST
#compare_values(ref_eq_e, get_variable('current energy'), 6, 'SP energy') #TEST
#compare_values(ref_eq_nre, get_active_molecule().nuclear_repulsion_energy(), 6, 'SP NRE') #TEST
#compare_values(ref_eq_nre, h2o.nuclear_repulsion_energy(), 6, 'SP NRE') #TEST
#compare_values(ref_eq_nre, get_variable('nuclear repulsion energy'), 6, 'SP NRE') #TEST
#print_variables()
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