Hi there,
I am trying to compute/reproduce my own vibronic spectra of formic acid using my own simulated molecular parameters via Guassian 16. However, when I run my code (identical to tutorial code but with my own data to input for the molecular parameters) the code seems to be stuck and never computes, but also gives no errors. I have tried going stepwise through the working tutorial S.F. code and my own via PyCharm debugging to try and find where my calculation is getting “stuck”, but it has not been apparent and I have not been able to identify the issue.
I have run this calculation on local hardware and on a supercomputer cluster affiliated with my university and it does not appear to be an expense issue, as I have also tried this calcualtion for very few samples. In comparison, if I run the tutorial code and data provided by Strawberry Fields/Xanadu, calculation of 1000+ samples happens very quickly, even on local hardware. However, with my data, a calculation of even 2 samples has not been successfully completed on local hardware or the supercomputing hardware.
I have been trying to solve this for a long time now, I would love any sort of help or assistance. Please let me know what else I can provide.
My data is as such:
Ground state frequencies (w_array):
[ 614.6721 687.0858 1065.1329 1110.3491 1315.0635 1424.1593 1775.7993 3193.522 3644.1215]
Excited state frequencies (wp_array):
[ 328.1703 374.58 845.5295 1028.8746 1199.1784 1223.0602 1368.7532
3223.2968 3666.4988]
Shift vector/displacement vector (deltavector_array):
[ 18.1633 -47.1063 41.5326 6.01971 -17.8149 0.132368
-24.1867 9.39005 -9.9606 ]
Duschinsky matrix (Ud):
[[ 4.15543e-01 -8.63575e-01 -1.62455e-01 -1.87696e-02 2.61311e-02
-2.15749e-01 4.24389e-03 -3.40365e-03 -2.13763e-02]
[ 7.27906e-01 3.03558e-01 -4.15271e-02 -1.90889e-01 1.71165e-02
3.11590e-01 -1.63186e-01 -1.43962e-02 -4.54687e-01]
[ 1.22947e-01 -6.60346e-02 8.93439e-01 1.29866e-02 -7.58260e-02
-1.98558e-01 -4.05041e-02 -3.52725e-01 -6.45187e-02]
[ 2.36294e-01 1.86639e-01 -1.01143e-01 8.97067e-01 -9.70724e-02
-2.73998e-01 -2.82340e-02 3.32640e-04 -3.70688e-02]
[ 1.64662e-01 2.94501e-01 -1.21936e-01 -2.81116e-01 3.95358e-01
-7.20733e-01 3.28468e-01 -9.51115e-03 -2.49967e-02]
[-1.11157e-01 -4.90874e-02 3.10860e-02 1.10414e-01 7.32418e-01
1.09592e-02 -6.56250e-01 -3.44750e-02 9.25105e-03]
[ 5.82274e-02 -1.01300e-01 1.59049e-01 2.33492e-01 5.33609e-01
4.45137e-01 6.40852e-01 3.05726e-02 -7.62547e-03]
[ 4.20004e-02 -8.88412e-03 3.45030e-01 -1.19081e-02 -3.23134e-06
-9.94103e-02 -4.65681e-02 9.17859e-01 -1.36203e-02]
[ 4.24395e-01 1.34269e-01 2.95371e-02 -5.91448e-02 -8.34568e-03
1.16467e-01 -8.15665e-02 1.76883e-02 8.67626e-01]]
My code is as such using these parameters:
t, U1, r, U2, alpha = qchem.vibronic.gbs_params(w_array, wp_array, Ud, deltavector_Array, T)
nr_samples_test = 2
s = qchem.vibronic.sample(t, U1, r, U2, alpha, nr_samples_test)
e = qchem.vibronic.energies(s, w_array, wp_array)
print(np.around(e[:5], 4))