def test_RHF_cc_pVQZ(self):
test_dir = 'RHF/cc-pVQZ/'
with open(self.base_dir + test_dir + self.molden_file, "r") as f:
cfour = molden2qmc.CFour(f)
cfour.gwfn()
self.assertTrue(
filecmp.cmp(self.base_dir + test_dir + 'gwfn.data', 'gwfn.data'))
with open('test/N4/ORCA/RHF/cc-pVQZ_CFOUR/N4.molden.input', "r") as f:
orca = molden2qmc.Orca(f)
self.assertTrue(
np.allclose(mo_matrix(cfour), mo_matrix(orca), atol=0.001))
def test_UHF_SVP(self):
test_dir = 'UHF/SVP/'
with open(self.base_dir + test_dir + self.molden_file, "r") as f:
molden2qmc.CFour(f).gwfn()
self.assertTrue(
filecmp.cmp(self.base_dir + test_dir + 'gwfn.data', 'gwfn.data'))