def test_RHF_QZVP(self):
test_dir = 'RHF/QZVP/'
with open(self.base_dir + test_dir + self.molden_file, "r") as f:
orca4 = molden2qmc.Orca(f)
orca4.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(orca4), mo_matrix(orca), atol=0.001))
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_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_RHF_TZVP_cart(self):
test_dir = 'RHF/TZVP_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/TZVP/N4.molden.input', "r") as f:
orca = molden2qmc.Orca(f)
self.assertTrue(
np.allclose(mo_matrix(nwchem), mo_matrix(orca), atol=0.001))
def test_RHF_SVP(self):
test_dir = 'RHF/SVP/'
with open(self.base_dir + test_dir + self.molden_file, "r") as f:
turbomole = molden2qmc.Turbomole(f)
turbomole.gwfn()
self.assertTrue(
filecmp.cmp(self.base_dir + test_dir + 'gwfn.data', 'gwfn.data'))
with open('test/N4/ORCA/RHF/SVP_Turbomole/N4.molden.input', "r") as f:
orca = molden2qmc.Orca(f)
self.assertTrue(
np.allclose(mo_matrix(turbomole), mo_matrix(orca), atol=0.0001))
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_RHF_cc_pVTZ(self):
test_dir = 'RHF/cc-pVTZ/'
with open(self.base_dir + test_dir + self.molden_file, "r") as f:
psi4 = molden2qmc.PSI4(f)
psi4.gwfn()
self.assertTrue(
filecmp.cmp(self.base_dir + test_dir + 'gwfn.data', 'gwfn.data'))
with open('test/N4/ORCA/RHF/cc-pVTZ/N4.molden.input', "r") as f:
orca = molden2qmc.Orca(f)
self.assertTrue(
np.allclose(mo_matrix(psi4), 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.Orca(f).gwfn()
self.assertTrue(
filecmp.cmp(self.base_dir + test_dir + 'gwfn.data', 'gwfn.data'))
def test_RHF_cc_pVQZ(self):
test_dir = 'RHF/cc-pVQZ/'
with open(self.base_dir + test_dir + self.molden_file, "r") as f:
molden2qmc.Orca(f).gwfn()
self.assertTrue(
filecmp.cmp(self.base_dir + test_dir + 'gwfn.data', 'gwfn.data'))
def test_RHF_QZVP_Dalton(self):
test_dir = 'RHF/QZVP_Dalton/'
with open(self.base_dir + test_dir + self.molden_file, "r") as f:
molden2qmc.Orca(f).gwfn()
self.assertTrue(
filecmp.cmp(self.base_dir + test_dir + 'gwfn.data', 'gwfn.data'))