/usr/share/psi4/samples/dft-grad/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 | #! DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN
ref_bp86d2 = [
[ 0.000471372941, -0.006768222864, 0.000000000000], #TEST
[ 0.000447936019, -0.006988081177, -0.000000000000], #TEST
[ -0.000919105947, 0.013753536153, -0.000000000000]] #TEST
ref = psi4.Matrix(3, 3) #TEST
ref.set(ref_bp86d2) #TEST
molecule {
0 1
N -0.0034118 3.5353926 0.0000000
C 0.0751963 2.3707040 0.0000000
H 0.1476295 1.3052847 0.0000000
}
set {
scf_type df
basis cc-pvdz
freeze_core true
dft_radial_points 99
dft_spherical_points 302
e_convergence 8
d_convergence 8
}
grad = gradient('bp86-d')
compare_matrices(ref, grad, 7, "Analytic dft gradients called by name") #TEST
clean()
set {
dft_functional bp86-d
reference rks
dft_radial_points 99
dft_spherical_points 302
}
grad = gradient('bp86-d')
compare_matrices(ref, grad, 7, "Analytic dft gradients called by options") #TEST
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