def test_QCHEM_RHF_TZVP(self):
test_dir = 'QCHEM/RHF/TZVP/'
with open(self.base_dir + test_dir + self.molden_file, "r") as f:
qchem = molden2qmc.QChem(f, qmcpack_normalization=True)
qchem.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_QCHEM_f_ane(self):
test_dir = '../../QCHEM/f-ane/'
ane_file = 'methane.molden'
with open(self.base_dir + test_dir + ane_file, "r") as f:
qchem = molden2qmc.QChem(f, qmcpack_normalization=True)
qchem.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_cc_pVTZ(self):
test_dir = 'RHF/cc-pVTZ/'
with open(self.base_dir + test_dir + self.molden_file, "r") as f:
qchem = molden2qmc.QChem(f)
qchem.gwfn()
#self.assertTrue(filecmp.cmp(self.base_dir + test_dir + 'gwfn.data', 'gwfn.data'))
orca = molden2qmc.Orca(
open('test/N4/ORCA/RHF/cc-pVTZ/N4.molden.input', "r"))
self.assertTrue(
np.allclose(mo_matrix(qchem), mo_matrix(orca), atol=0.001))
def test_UHF_cc_pVDZ(self):
test_dir = 'UHF/cc-pVDZ/'
with open(self.base_dir + test_dir + self.molden_file, "r") as f:
qchem = molden2qmc.QChem(f)
qchem.gwfn()