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- felez: [array([1., 2.])]
- all_fc_known: True
- all_fm_known: True
- zel: 3.0
- fzel: [3.0]
- c: [0.0, 0]
- fc: [0.0]
- m: [1]
- fm: [2]
- Assess candidate (0.0, (0.0,), 1, (2,)): 1 2 3 4 4-0 5 5-0 6 6-0 7 7-0
- Assess candidate (0.0, (0.0,), 1, (2,)): T T T T T T T T T T --> False
- Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred.
- felez: [array([1., 2.])]
- all_fc_known: False
- all_fm_known: False
- zel: 3.0
- fzel: [3.0]
- c: [0.0, 0]
- fc: [0.0, 0.0]
- m: [1]
- fm: [1, 1, 2]
- Assess candidate (0.0, (0.0,), 1, (1,)): 1 2 3 4 4-0 5 5-0 6 7 8
- Assess candidate (0.0, (0.0,), 1, (1,)): T T T T T T T T --> False
- Assess candidate (0.0, (0.0,), 1, (2,)): T T T T T T T T --> False
- Traceback (most recent call last):
- File "/home/al/opt/anaconda3/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)
- At bond length of 0.2 angstrom, molecular hydrogen has:
- Hartree-Fock energy of None Hartree.
- MP2 energy of None Hartree.
- FCI energy of None Hartree.
- Nuclear repulsion energy between protons is None Hartree.
- Traceback (most recent call last):
- File "basisGen1.py", line 51, in <module>
- for orbital in range(molecule.n_orbitals):
- TypeError: 'NoneType' object cannot be interpreted as an integer
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