I am very happy SAPT is implemented on Psi4. To learn how to use it, I started running the examples with version 1.3.2 of Psi4 (F/I-SAPT manual page), but I got an error running the post processing utility fsapt.py (downloaded from https://github.com/psi4/psi4/tree/master/psi4/share/psi4/fsapt).
What I did was to run the phenol dimer as given in Phenol Dimer SAPT0. The example runs to completion, with no errors.
As indicated in the manual, I copied fsapt.py Python script to the fsapt directory (or run “fsapt.py fsapt” from the directory in which I run the example, and created the fA.dat and fB.dat files. In both cases I got the error:
Traceback (most recent call last):
File “./fsapt.py”, line 1045, in
stuff = compute_fsapt(dirname, False)
File “./fsapt.py”, line 885, in compute_fsapt
order2 = extract_order2_fsapt(osapt, total_ws[‘A’], total_ws[‘B’], frags)
File “./fsapt.py”, line 496, in extract_order2_fsapt
val = np.einsum(‘i,ij,j’, valueA, value, valueB)
File “<array_function internals>”, line 6, in einsum
File “/home/tuk57672/apps/miniconda3/envs/adccenv/lib/python3.7/site-packages/numpy/core/einsumfunc.py”, line 1356, in einsum
return c_einsum(*operands, **kwargs)
ValueError: operands could not be broadcast together with remapped shapes [original->remapped]: (52,)->(52,newaxis) (51,51)->(51,51) (52,)->(52)
Any help would be greatly appreciated!