def test_RHF_TZVP(self): test_dir = 'RHF/TZVP/' with open(self.base_dir + test_dir + self.molden_file, "r") as f: dalton = molden2qmc.Dalton(f) dalton.gwfn() #self.assertTrue(filecmp.cmp(self.base_dir + test_dir + 'gwfn.data', 'gwfn.data')) with open('test/N4/ORCA/RHF/TZVP_Dalton/N4.molden.input', "r") as f: orca = molden2qmc.Orca(f) self.assertTrue( np.allclose(mo_matrix(dalton), mo_matrix(orca), atol=0.0005))
def test_UHF_SVP(self): test_dir = 'UHF/SVP/' with open(self.base_dir + test_dir + self.molden_file, "r") as f: molden2qmc.Dalton(f).gwfn()