def test_count(self):
"""Test electron count for logfiles without pseudopotentials."""
data, logfile = getdatafile(QChem, "basicQChem4.2", ["water_mp4sdq.out"])
self.assertEqual(Electrons(data).count(), 10)
self.assertEqual(Electrons(data).count(core=True), 10)
data, logfile = getdatafile(Gaussian, "basicGaussian09", ["water_cis.log"])
self.assertEqual(Electrons(data).count(), 10)
self.assertEqual(Electrons(data).count(core=True), 10)
def test_alpha_beta(self):
"""Test number of alpha and beta electrons"""
# Systems with alpha == beta
data, logfile = getdatafile(QChem, "basicQChem4.2", ["water_mp4sdq.out"])
self.assertEqual(Electrons(data).alpha(), 5)
self.assertEqual(Electrons(data).beta(), 5)
data, logfile = getdatafile(Gaussian, "basicGaussian09", ["water_cis.log"])
self.assertEqual(Electrons(data).alpha(), 5)
self.assertEqual(Electrons(data).beta(), 5)
# Systems with alpha != beta
data, logfile = getdatafile(QChem, "basicQChem4.2", ["dvb_sp_un.out"])
self.assertEqual(Electrons(data).alpha(), 35)
self.assertEqual(Electrons(data).beta(), 34)
data, logfile = getdatafile(Gaussian, "basicGaussian09", ["dvb_un_sp.log"])
self.assertEqual(Electrons(data).alpha(), 35)
self.assertEqual(Electrons(data).beta(), 34)
def nelectrons(self):
return Electrons(self).count()
def test_count_pseudopotential(self):
"""Test electron count for logfiles with pseudopotentials."""
data, logfile = getdatafile(Gaussian, "basicGaussian09",
"Mo4OCl4-sp.log")
self.assertEqual(Electrons(data).count(), 120)
self.assertEqual(Electrons(data).count(core=True), 188)