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mertall / QPF

Quantum Protein Folding
MIT License
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Error with loading certain angstrom values and atom pairs #2

Closed mertall closed 4 years ago

mertall commented 4 years ago

RuntimeError Traceback (most recent call last) /opt/conda/lib/python3.7/site-packages/qiskit/chemistry/drivers/pyscfd/integrals.py in compute_integrals(atom, unit, charge, spin, basis, hf_method, conv_tol, max_cycle, init_guess, max_memory) 69 mol.spin = spin ---> 70 mol.build(parse_arg=False) 71 q_mol = _calculate_integrals(mol, hf_method, conv_tol, max_cycle, init_guess)

/opt/conda/lib/python3.7/site-packages/pyscf/gto/mole.py in build(self, dump_input, parse_arg, verbose, output, max_memory, atom, basis, unit, nucmod, ecp, charge, spin, symmetry, symmetry_subgroup, cart) 2336 # number of electrons are consistent. -> 2337 self.nelec 2338

/opt/conda/lib/python3.7/site-packages/pyscf/gto/mole.py in nelec(self) 2102 'Note mol.spin = 2S = Nalpha - Nbeta, not 2S+1' % -> 2103 (ne, self.spin)) 2104 return nalpha, nbeta

RuntimeError: Electron number 27 and spin 0 are not consistent Note mol.spin = 2S = Nalpha - Nbeta, not 2S+1

The above exception was the direct cause of the following exception:

QiskitChemistryError Traceback (most recent call last)

in 23 shift = energy_shift + repulsion_energy 24 return qubitOp, num_particles, num_spin_orbitals, shift ---> 25 print(get_qubit_op()) in get_qubit_op() 2 driver = PySCFDriver(atom="N .0 .0 .0; Ca .0 .0 " + str(1.4410919), unit=UnitsType.ANGSTROM, 3 charge=0, spin=0, basis='sto3g') ----> 4 molecule = driver.run() 5 freeze_list = [0] 6 remove_list = [-3, -2] /opt/conda/lib/python3.7/site-packages/qiskit/chemistry/drivers/pyscfd/pyscfdriver.py in run(self) 118 max_cycle=self._max_cycle, 119 init_guess=self._init_guess, --> 120 max_memory=self._max_memory) 121 122 q_mol.origin_driver_name = 'PYSCF' /opt/conda/lib/python3.7/site-packages/qiskit/chemistry/drivers/pyscfd/integrals.py in compute_integrals(atom, unit, charge, spin, basis, hf_method, conv_tol, max_cycle, init_guess, max_memory) 78 79 except Exception as exc: ---> 80 raise QiskitChemistryError('Failed electronic structure computation') from exc 81 82 return q_mol QiskitChemistryError: 'Failed electronic structure computation'
mertall commented 4 years ago

tom="Li .0 .0 .0; H .0 .0 " + str(dist) with atom="Be .0 .0 .0; H .0 .0 -" + str(dist) + "; H .0 .0 " + str(dist), format must be centered around a fixed atom. will adjust the script to mark one as 0,0,0 and it should run.