def test_UHF_SVP(self):
test_dir = 'UHF/SVP/'
with open(self.base_dir + test_dir + self.molden_file, "r") as f:
nwchem = molden2qmc.NwChem(f)
nwchem.gwfn()
self.assertTrue(
filecmp.cmp(self.base_dir + test_dir + 'gwfn.data', 'gwfn.data'))
def test_NWCHEM_RHF_TZVP(self):
test_dir = 'NWCHEM/RHF/TZVP/'
with open(self.base_dir + test_dir + self.molden_file, "r") as f:
nwchem = molden2qmc.NwChem(f, qmcpack_normalization=True)
nwchem.qmcpack()
res = os.system('h5diff -d 0.000001 Mol.orbs.h5 ' + self.base_dir +
test_dir + 'Mol.orbs.h5')
os.remove("Mol.orbs.h5")
self.assertTrue(res == 0)
def test_RHF_QZVP_cart(self):
test_dir = 'RHF/QZVP_cart/'
with open(self.base_dir + test_dir + self.molden_file, "r") as f:
nwchem = molden2qmc.NwChem(f)
nwchem.gwfn()
self.assertTrue(
filecmp.cmp(self.base_dir + test_dir + 'gwfn.data', 'gwfn.data'))
with open('test/N4/ORCA/RHF/QZVP/N4.molden.input', "r") as f:
orca = molden2qmc.Orca(f)
self.assertTrue(
np.allclose(mo_matrix(nwchem), mo_matrix(orca), atol=0.001))