Broken example: Fitting Lennard-Jones Parameters from Potential Energy Scan #139
Description
I tried to repeat: https://github.com/psi4/psi4numpy/blob/master/Tutorials/01_Psi4NumPy-Basics/1b_molecule.ipynb
I got an error:
---------------------------------------------------------------------------
TypeError Traceback (most recent call last)
Cell In[39], line 9
5 mol = psi4.geometry(he_dimer.replace('**R**',
6 str(d)))
8 # Compute the Counterpoise-Corrected interaction energy
----> 9 en = psi4.energy('MP2/aug-cc-pVDZ',
10 molecule=mol,
11 bsse_type='cp')
13 # Place in a reasonable unit, Wavenumbers in this case
14 en *= 219474.6
File ~/anaconda3/envs/p4env/lib/python3.10/site-packages/psi4/driver/driver.py:464, in energy(name, **kwargs)
461 elif not isinstance(plan, AtomicComputer):
462 # Advanced "Computer" active
463 plan.compute()
--> 464 return plan.get_psi_results(return_wfn=return_wfn)
466 else:
467 # We have unpacked to an AtomicInput
468 lowername = plan.method
File ~/anaconda3/envs/p4env/lib/python3.10/site-packages/psi4/driver/driver_nbody.py:1451, in ManyBodyComputer.get_psi_results(self, client, return_wfn)
1424 def get_psi_results(
1425 self,
1426 client: Optional["qcportal.FractalClient"] = None,
1427 *,
1428 return_wfn: bool = False) -> EnergyGradientHessianWfnReturn:
1429 """Called by driver to assemble results into ManyBody-flavored QCSchema,
1430 then reshape and return them in the customary Psi4 driver interface: ``(e/g/h, wfn)``.
1431
(...)
1449
1450 """
-> 1451 nbody_model = self.get_results(client=client)
1452 ret = nbody_model.return_result
1454 wfn = core.Wavefunction.build(self.molecule, "def2-svp", quiet=True)
File ~/anaconda3/envs/p4env/lib/python3.10/site-packages/psi4/driver/driver_nbody.py:1368, in ManyBodyComputer.get_results(self, client)
1365 core.print_out(info)
1366 logger.info(info)
-> 1368 results = self.prepare_results(client=client)
1369 ret_energy = results.pop("ret_energy")
1370 ret_ptype = results.pop("ret_ptype")
File ~/anaconda3/envs/p4env/lib/python3.10/site-packages/psi4/driver/driver_nbody.py:1304, in ManyBodyComputer.prepare_results(self, results, client)
1293 metadata = {
1294 "quiet": self.quiet,
1295 "nbodies_per_mc_level": self.nbodies_per_mc_level,
(...)
1301 "max_nbody": self.max_nbody,
1302 }
1303 if self.driver.name == "energy":
-> 1304 nbody_results = assemble_nbody_components("energy", trove["energy"], metadata.copy())
1306 elif self.driver.name == "gradient":
1307 nbody_results = assemble_nbody_components("energy", trove["energy"], metadata.copy())
File ~/anaconda3/envs/p4env/lib/python3.10/site-packages/psi4/driver/driver_nbody.py:648, in assemble_nbody_components(ptype, component_results, metadata)
645 nocp_compute_list[len(w[0])].add(w)
647 for nb in range(1, nbodies[-1] + 1):
--> 648 cp_by_level[nb] = _sum_cluster_ptype_data(
649 ptype,
650 component_results,
651 cp_compute_list[nb],
652 fragment_slice_dict,
653 fragment_size_dict,
654 mc_level_lbl=mc_level_lbl,
655 )
656 nocp_by_level[nb] = _sum_cluster_ptype_data(
657 ptype,
658 component_results,
(...)
662 mc_level_lbl=mc_level_lbl,
663 )
664 if nb in compute_dict["vmfc_levels"]:
File ~/anaconda3/envs/p4env/lib/python3.10/site-packages/psi4/driver/driver_nbody.py:307, in _sum_cluster_ptype_data(ptype, ptype_dict, compute_list, fragment_slice_dict, fragment_size_dict, mc_level_lbl, vmfc, nb)
304 if vmfc:
305 sign = ((-1)**(nb - len(frag)))
--> 307 ret += sign * ene
309 return ret
311 elif ptype == 'gradient':
TypeError: unsupported operand type(s) for *: 'int' and 'NoneType'