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()