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Description
I just noticed that the UKS gradients are off when nthreads>1. Failing tests are: dft_grad_lr2, dft_grad_lr3, dft_grad_meta, dft-grad2. An example case is:
func_reference = psi4.Matrix.from_list([ #TEST
[ 0., 0., -5.23600907e-02], #TEST
[ 0., 0., 5.23600907e-02]]) #TEST
cam_b3lyp_reference = psi4.Matrix.from_list([ #TEST
[ 0., 0., -1.09138077e-01], #TEST
[ 0., 0., 1.09137576e-01]]) #TEST
func_uks_reference = psi4.Matrix.from_list([ #TEST
[ 0., 0., 1.77777928e-03], #TEST
[ 0., 0., -1.77777928e-03]]) #TEST
cam_b3lyp_uks_reference = psi4.Matrix.from_list([ #TEST
[ 0., 0., -3.46813335e-02], #TEST
[ 0., 0., 3.46809033e-02]]) #TEST
molecule {
H 0.000 0.000 0.000
F 0.000 0.000 1.100
}
set {
scf_type df
basis cc-pvdz
dft_radial_points 120
dft_spherical_points 434
e_convergence 12
d_convergence 10
points 5
}
molecule {
1 2
H 0.000 0.000 0.000
F 0.000 0.000 1.100
}
set reference uks
anl_grad = gradient('scf', dft_functional="CAM-B3LYP", dertype=1)
fd_grad = gradient('scf', dft_functional="CAM-B3LYP", dertype=0)
compare_matrices(cam_b3lyp_uks_reference, anl_grad, 6, "Analytic vs Reference CAM Gradients") #TEST
compare_matrices(anl_grad, fd_grad, 4, "Analytic vs FD CAM Gradients") #TEST