854bd820b43a0c3f981fae588d1a0323a6e3486d,test/chemistry/test_driver_fcidump_dumper.py,TestDriverFCIDumpDumpH2,setUp,#TestDriverFCIDumpDumpH2#,102

Before Change

        self.orb_symmetries = [1, 1]
        self.mo_onee = [[1.2563, 0.0], [0.0, 0.4719]]
        self.mo_eri = [0.6757, 0.0, 0.1809, 0.6646, 0.0, 0.6986]
        try:
            driver = PySCFDriver(atom="H .0 .0 .0; H .0 .0 0.735",
                                 unit=UnitsType.ANGSTROM,
                                 charge=0,
                                 spin=0,
                                 basis="sto3g")
        except QiskitChemistryError:
            self.skipTest("PYSCF driver does not appear to be installed")

        qmolecule = driver.run()

        dump = tempfile.NamedTemporaryFile()
        FCIDumpDriver.dump(qmolecule, dump.name)

After Change

        self.orb_symmetries = [1, 1]
        self.mo_onee = [[1.2563, 0.0], [0.0, 0.4719]]
        self.mo_eri = [0.6757, 0.0, 0.1809, 0.6646, 0.0, 0.6986]
        try:
            driver = PySCFDriver(atom="H .0 .0 .0; H .0 .0 0.735",
                                 unit=UnitsType.ANGSTROM,
                                 charge=0,
                                 spin=0,
                                 basis="sto3g")
            qmolecule = driver.run()

            dump = tempfile.NamedTemporaryFile()
            FCIDumpDriver.dump(qmolecule, dump.name)

            // pylint: disable=import-outside-toplevel
            from pyscf.tools import fcidump as pyscf_fcidump
            self.dumped = pyscf_fcidump.read(dump.name)

            dump.close()
        except QiskitChemistryError:
            self.skipTest("PYSCF driver does not appear to be installed.")
        except ImportError:
            self.skipTest("PYSCF driver does not appear to be installed.")


if __name__ == "__main__":
    unittest.main()

Instances