/usr/share/psi4/samples/molden2/test.in is in psi4-data 1:1.1-5.
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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 | #! Test of the superposition of atomic densities (SAD) guess, using a highly distorted water
#! geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only
#! specify guess=sad to the SCF module's (or global) options in order to use a SAD guess. The
#! test is first performed in C2v symmetry, and then in C1.
mtol = 2
molden_cas_ref = """ Occup= 0.0000
Occup= 0.0000
Occup= 0.0000
Occup= 0.0000
Occup= 0.0000
Occup= 0.0000
Occup= 0.0276
Occup= 0.0320
Occup= 1.9690
Occup= 1.9734
Occup= 1.9986
Occup= 1.9994
Occup= 2.0000
""".splitlines()
molecule h2o {
O
H 1 1.0
H 1 1.0 2 90
}
set {
basis 6-31G
frozen_docc [1, 0, 0, 0]
active [3, 0, 1, 2]
}
scf_e, cas_wfn = energy('casscf', return_wfn=True)
molden(cas_wfn, 'cas_orbitals.molden', density_a=cas_wfn.get_opdm(0, 0, "A", True))
molden_file = open('cas_orbitals.molden', 'r')
molden_occup = [x for x in molden_file.read().splitlines() if 'Occup' in x][-13:]
molden_file.close()
for num, comp, ref in zip(range(13)[::-1], molden_cas_ref, molden_occup):
c = round(float(comp.split('=')[-1]), mtol)
r = round(float(ref.split('=')[-1]), mtol)
compare_values(r, c, mtol, ("Comparison of occupation number %d" % (num+1))) #TEST
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