I’m trying to run this notebook. I have the development versions of OpenFermion and OpenFermion-Psi4 installed, along with the release version of Psi4. When I run it I get the following error:
Traceback (most recent call last):
File "/home/al/opt/anaconda3/envs/ece590/bin/psi4", line 287, in <module>
exec(content)
File "<string>", line 80, in <module>
NameError: name 'hf_energy' is not defined
Printing out the relevant lines from the Psithon --> Python processed input file:
print('WARNING: SCF calculation failed.')
else:
raise
finally:
--> molecule.hf_energy = hf_energy
molecule.nuclear_repulsion = mol.nuclear_repulsion_energy()
molecule.canonical_orbitals = numpy.asarray(hf_wavefunction.Ca())
molecule.overlap_integrals = numpy.asarray(hf_wavefunction.S())
molecule.n_orbitals = molecule.canonical_orbitals.shape[0]
molecule.n_qubits = 2 * molecule.n_orbitals
/home/al/opt/OpenFermion-Psi4/openfermionpsi4/_run_psi4.py:226: Warning: No calculation saved. Psi4 segmentation fault possible.
Warning)
After quickly looking at the OpenFermion code, hokru is right. There isn’t enough information here to say whether this is a Psi4 error or an OpenFermion-Psi4 error. Give us the .out file. If you suspect a Psi4 error, always give us a Psi4 output file.
Until then, all I can say is that the molecule object never has an hf_energy attribute set, which may be due to molecule.load() in _run_psi4.py::run_psi4 failing for reasons unknown, or maybe some other reason.
This is the totality of the output from the script: https://pastebin.com/jC2FLhN1
There are no output files created in the directory where I run the script. Could someone try to see if they are able to run the script by installing OpenFermion and OpenFermion-Psi4? If not I think I’ll create a github issue in OpenFermion-Psi4. (Sorry I can’t post a link to OpenFermion’s github, the forum rules only allow me 2 links since I’m a new user.)