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Nov 16th, 2020
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  1.  
  2.  
  3. felez: [array([1., 2.])]
  4. all_fc_known: True
  5. all_fm_known: True
  6. zel: 3.0
  7. fzel: [3.0]
  8. c: [0.0, 0]
  9. fc: [0.0]
  10. m: [1]
  11. fm: [2]
  12. Assess candidate (0.0, (0.0,), 1, (2,)): 1   2   3   4   4-0 5   5-0 6   6-0 7   7-0
  13. Assess candidate (0.0, (0.0,), 1, (2,)): T   T   T   T   T       T   T   T   T   T   --> False
  14. 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.
  15.  
  16.  
  17. felez: [array([1., 2.])]
  18. all_fc_known: False
  19. all_fm_known: False
  20. zel: 3.0
  21. fzel: [3.0]
  22. c: [0.0, 0]
  23. fc: [0.0, 0.0]
  24. m: [1]
  25. fm: [1, 1, 2]
  26. Assess candidate (0.0, (0.0,), 1, (1,)): 1   2   3   4   4-0 5   5-0 6   7   8  
  27. Assess candidate (0.0, (0.0,), 1, (1,)): T   T   T   T   T           T   T   T   --> False
  28. Assess candidate (0.0, (0.0,), 1, (2,)): T   T   T   T   T       T   T   T       --> False
  29. Traceback (most recent call last):
  30.  File "/home/al/opt/anaconda3/bin/psi4", line 287, in <module>
  31.    exec(content)
  32.  File "<string>", line 80, in <module>
  33.  
  34. NameError: name 'hf_energy' is not defined
  35.  
  36. Printing out the relevant lines from the Psithon --> Python processed input file:
  37.                print('WARNING: SCF calculation failed.')
  38.            else:
  39.                raise
  40.        finally:
  41.          
  42. -->         molecule.hf_energy = hf_energy
  43.            molecule.nuclear_repulsion = mol.nuclear_repulsion_energy()
  44.            molecule.canonical_orbitals = numpy.asarray(hf_wavefunction.Ca())
  45.            molecule.overlap_integrals = numpy.asarray(hf_wavefunction.S())
  46.            molecule.n_orbitals = molecule.canonical_orbitals.shape[0]
  47.            molecule.n_qubits = 2 * molecule.n_orbitals
  48.  
  49. /home/al/opt/OpenFermion-Psi4/openfermionpsi4/_run_psi4.py:226: Warning: No calculation saved. Psi4 segmentation fault possible.
  50.  Warning)
  51.  
  52. At bond length of 0.2 angstrom, molecular hydrogen has:
  53. Hartree-Fock energy of None Hartree.
  54. MP2 energy of None Hartree.
  55. FCI energy of None Hartree.
  56. Nuclear repulsion energy between protons is None Hartree.
  57. Traceback (most recent call last):
  58.  File "basisGen1.py", line 51, in <module>
  59.    for orbital in range(molecule.n_orbitals):
  60. TypeError: 'NoneType' object cannot be interpreted as an integer
  61.  
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