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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 | #! ROHF stability analysis check for CN with cc-pVDZ.
#! This test corresponds to the rohf-stab test from Psi3.
ref_vals_sym = [ 0.094068, 0.213961, 0.213961, 0.359135, #TEST
0.022220, 0.194516, 0.022220, 0.194516 ] #TEST
nirrep = 4
rows = psi4.Dimension(nirrep) #TEST
col = psi4.Dimension(nirrep) #TEST
for i in range(0,nirrep): #TEST
col[i] = 1 #TEST
rows[i] = 2 #TEST
ref = psi4.Matrix("Refs values",rows,col) #TEST
for h in range(0,nirrep): #TEST
for i in range(0,2): #TEST
ref.set(h,i,0,ref_vals_sym[h * 2 + i]) #TEST
nucenergy = 18.91527043470638 #TEST
refenergy = -92.19555660616885 #TEST
molecule cn {
C
N 1 R
R = 1.175
}
set = {
reference = rohf
scf_type pk
docc = [4, 0, 1, 1]
socc = [1, 0, 0, 0]
basis = cc-pVDZ
d_convergence 12
stability_analysis check
solver_n_root 2
}
thisenergy = energy('scf')
stab = get_array_variable("SCF STABILITY EIGENVALUES")
compare_values(nucenergy, cn.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(refenergy, thisenergy, 9, "Reference energy") #TEST
compare_matrices(ref, stab, 2, "Stability eigenvalues with symmetry") #TEST
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