/usr/share/psi4/samples/stability1/test.in is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 | #! UHF->UHF stability analysis test for BH with cc-pVDZ
#! Test direct SCF with and without symmetry, test PK without symmetry
ref_vals_sym = [ 0.163530, 0.385029, 0.000000, 0.523085, #TEST
-0.131403, 0.390496, 0.248212, 0.493736 ] #TEST
nirrep = 4 #TEST
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(0,4): #TEST
for i in range(0,2): #TEST
ref.set(h,i,0,ref_vals_sym[h * 2 + i]) #TEST
nucenergy = 2.64588604295000 #TEST
refenergy = -24.6562185615315 #TEST
molecule bh {
1 2
b 0.0000 0.0000 0.0000
h 0.0000 0.0000 1.0000
}
set = {
reference uhf
scf_type direct
basis cc-pVDZ
docc [2,0,0,0] # B1 and B2 are degenerate, we fix occupations
socc [0,0,1,0] # for testing purposes
e_convergence 10
stability_analysis follow
solver_n_guess 6
solver_n_root 2
}
thisenergy = energy('scf')
stab = get_array_variable("SCF STABILITY EIGENVALUES")
compare_values(nucenergy, bh.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(refenergy, thisenergy, 9, "Reference energy") #TEST
compare_matrices(ref, stab, 5, "Stability eigenvalues with symmetry") #TEST
ref_vals_sym = [ [ 0.128037 ], #TEST
[ 0.128037 ], #TEST
] #TEST
ref = psi4.Matrix(2,1) #TEST
ref.set(ref_vals_sym) #TEST
refenergy = -24.78964070898462 #TEST
molecule bh {
1 2
b 0.0000 0.0000 0.0000
h 0.0000 0.0000 1.0000
symmetry c1
}
set = {
reference uhf
scf_type direct
basis cc-pVDZ
docc [2] # B1 and B2 are degenerate, we fix occupations
socc [1] # for testing purposes
e_convergence 10
stability_analysis follow
solver_n_guess 6
solver_n_root 2
}
thisenergy = energy('scf')
stab = get_array_variable("SCF STABILITY EIGENVALUES")
compare_values(nucenergy, bh.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(refenergy, thisenergy, 9, "Reference energy") #TEST
compare_matrices(ref, stab, 5, "Stability eigenvalues without symmetry") #TEST
set scf_type pk
thisenergy = energy('scf')
stab = get_array_variable("SCF STABILITY EIGENVALUES")
compare_values(nucenergy, bh.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(refenergy, thisenergy, 9, "Reference energy") #TEST
compare_matrices(ref, stab, 5, "Stability eigenvalues without symmetry") #TEST
|