/usr/share/psi4/samples/nbody-he-cluster/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 | #! MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex
#! Size vs cost tradeoff is rough here
comparison_dict = {} #TEST
comparison_dict['CP'] = {2: -2.43090282019e-05, 3: -2.43315337922e-05} #TEST
comparison_dict['NOCP'] = {2: -2.74246625658e-05, 3: -2.58619907516e-05} #TEST
comparison_dict['VMFC'] = {2: -2.59875102735e-05, 3: -2.60100158638e-05} #TEST
molecule he_tetramer {
He 0 0 0
--
He 0 0 4
--
He 0 4 0
}
set {
e_convergence 1.e-10
d_convergence 1.e-10
}
energy('MP2/aug-cc-pV[D,T]Z', molecule=he_tetramer, bsse_type=['cp', 'nocp', 'vmfc'])
for bsse_type in ['CP', 'NOCP', 'VMFC']: #TEST
for n in [2, 3]: #TEST
var_key = bsse_type + ('-CORRECTED %d-BODY INTERACTION ENERGY' % n) #TEST
computed_value = psi4.get_variable(var_key) #TEST
compare_values(comparison_dict[bsse_type][n], computed_value, 8, var_key) #TEST
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