def test_diagonal_VSCF(inpdata):
if inpdata is None:
return 'Diagonal VSCF'
dVSCF = vib.VSCFDiag(inpdata.v1)
dVSCF.solve()
dVSCF.print_results()
# difference between the reference and current eigenvalues
d = (np.abs(dVSCF.eigv - inpdata.diagonal_eigv)).mean()
# test passed if the mean absolute error is below 1e-6 a.u.
return d < 1e-6
def test_diagonal_VSCF_harmonic(inpdata):
if inpdata is None:
return 'Diagonal VSCF with harmonic potential'
dVSCF = vib.VSCFDiag(inpdata.v1_harm)
dVSCF.solve()
dVSCF.print_results()
results = np.zeros(dVSCF.nmodes)
for i in range(dVSCF.nmodes):
results[i] = (dVSCF.eigv[i][1] - dVSCF.eigv[i][0]) / vib.Misc.cm_in_au
d = np.abs(results - inpdata.freqs).mean()
return d < 1