/usr/share/psi4/samples/fsapt2/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 45 46 47 48 49 50 | #! A very quick correctness test of F-SAPT (see fsapt1 for a real example)
memory 1 GB
molecule mol {
0 1
O -1.551007 -0.114520 0.000000
H -1.934259 0.762503 0.000000
H -0.599677 0.040712 0.000000
--
0 1
O 1.350625 0.111469 0.000000
H 1.680398 -0.373741 -0.758561
H 1.680398 -0.373741 0.758561
symmetry c1
no_reorient
no_com
}
set {
basis jun-cc-pvdz
scf_type df
guess sad
freeze_core true
}
energy('fisapt0')
keys = ['Enuc', 'Eelst', 'Eexch', 'Eind', 'Edisp', 'Etot'] #TEST
Eref = { #TEST
'Enuc' : 36.662847852755299, #TEST
'Eelst' : -0.01407721503, #TEST
'Eexch' : +0.01136549976, #TEST
'Eind' : -0.00336219834, #TEST
'Edisp' : -0.00202807480, #TEST
'Etot' : -0.00810198841, #TEST
} #TEST
Epsi = { #TEST
'Enuc' : mol.nuclear_repulsion_energy(), #TEST
'Eelst' : get_variable("SAPT ELST ENERGY"), #TEST
'Eexch' : get_variable("SAPT EXCH ENERGY"), #TEST
'Eind' : get_variable("SAPT IND ENERGY"), #TEST
'Edisp' : get_variable("SAPT DISP ENERGY"), #TEST
'Etot' : get_variable("SAPT0 TOTAL ENERGY"), #TEST
} #TEST
for key in keys: #TEST
compare_values(Eref[key], Epsi[key], 6, key) #TEST
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