def qcp(request):
tmp = os.path.join(os.path.dirname(__file__), f'test_{CASE}.d')
factory = QuantumChemistry.set_code(
request.param,
tmpdir=tmp,
)
return factory
def qcp(request):
tmp = os.path.join(os.path.dirname(__file__), 'test_h2.d')
factory = QuantumChemistry.set_code(
request.param,
tmpdir=tmp,
)
return factory
def setUp(self):
self.tmp = os.path.join(os.path.dirname(__file__), 'test_h2_ab')
self.qc = QuantumChemistry.get_factory('Dalton', tmpdir=self.tmp)
def tmp(fil):
return os.path.join(self.tmp, fil)
vb.Nod.tmpdir = self.tmp
vb.Nod.C = full.unit(2)
vb.Nod.S = self.qc.get_overlap()
self.wf = vb.WaveFunction(
[vb.Structure(
[vb.Nod([0], [0]), vb.Nod([1], [1])],
[1.0, 1.0]
),
vb.Structure(
[vb.Nod([0], [1]), vb.Nod([1], [0])],
[1.0, 1.0]
)
],
[1.0, 1.0],
tmpdir = self.tmp
)
def setUp(self):
self.tmp = os.path.join(os.path.dirname(__file__), 'test_h2_c')
def tmp(fil):
return os.path.join(self.tmp, fil)
self.qcifc = QuantumChemistry.get_factory('Dalton', tmpdir=self.tmp)
vb.Nod.tmpdir = self.tmp
vb.Nod.C = full.matrix((10, 2))
vb.Nod.C[0, 0] = 1.0
vb.Nod.C[5, 1] = 1.0
vb.Nod.S = self.qcifc.get_overlap()
self.blockdims = ((5, 5), (1, 1))
self.wf = vb.WaveFunction(
[vb.Structure(
[vb.Nod([0], [1]), vb.Nod([1], [0])],
[1.0, 1.0]
),
vb.Structure([vb.Nod([0], [0])], [1.0]),
vb.Structure([vb.Nod([1], [1])], [1.0]),
],
[1.0, 0.0, 0.0],
tmpdir = self.tmp,
blockdims=self.blockdims
)
# In this setup we have local expansions of mos, leading to a block diagonal C
self.final = full.matrix(13)
self.final_coef =[0.83675, 0.09850, 0.09850]
self.final[:3] = self.final_coef
self.final_C = full.init([
[0.7633862173, 0.3075441467, 0.0, 0.0, 0.0328947818,0,0,0,0,0],
[0,0,0,0,0, 0.7633862173, 0.3075441467, 0.0, 0.0, -0.0328947818]
])
self.final[3:8] = self.final_C[:5, 0]
self.final[8:13] = self.final_C[5:, 1]
self.wf.normalize_structures()
self.xfg = VBMinimizer(self.wf)
def setUp(self, arg=None):
np.random.seed(0)
self.set_tmpdir(arg)
self.qcifc = QuantumChemistry.get_factory('Dalton', tmpdir=self.tmpdir)
self.init_nod()
def setUp(self):
self.tmp = os.path.join(os.path.dirname(__file__), 'test_h2_c')
def tmp(fil):
return os.path.join(self.tmp, fil)
vb.Nod.tmpdir = self.tmp
vb.Nod.C = full.matrix((10, 2))
vb.Nod.C[0, 0] = 1.0
vb.Nod.C[5, 1] = 1.0
self.qc = QuantumChemistry.get_factory('Dalton', tmpdir=self.tmp)
vb.Nod.S = self.qc.get_overlap()
self.blockdims = ((5, 5), (1, 1))
self.wf = vb.WaveFunction(
[vb.Structure(
[vb.Nod([0], [1]), vb.Nod([1], [0])],
[1.0, 1.0]
),
vb.Structure([vb.Nod([0], [0])], [1.0]),
vb.Structure([vb.Nod([1], [1])], [1.0]),
],
[1.0, 0.0, 0.0],
tmpdir = self.tmp,
blockdims=self.blockdims
)
self.constraints = (
{'type': 'eq',
'fun': self.constraint_norm,
'jac': self.constraint_norm_grad,
'args': (self.wf,)
},
{'type': 'eq',
'fun': self.generate_structure_constraint(0),
'jac': self.generate_structure_constraint_gradient(0),
'args': (self.wf,)
},
{'type': 'eq',
'fun': self.generate_structure_constraint(1),
'jac': self.generate_structure_constraint_gradient(1),
'args': (self.wf,)
},
{'type': 'eq',
'fun': self.generate_structure_constraint(2),
'jac': self.generate_structure_constraint_gradient(2),
'args': (self.wf,)
},
{'type': 'eq',
'fun': self.generate_orbital_constraint(0),
'jac': self.generate_orbital_constraint_gradient(0),
'args': (self.wf,)
},
{'type': 'eq',
'fun': self.generate_orbital_constraint(1),
'jac': self.generate_orbital_constraint_gradient(1),
'args': (self.wf,)
},
)
self.final = full.matrix(13)
self.final[:3] = [0.83675, 0.09850, 0.09850]
self.final[3:8] = [0.7633862173, 0.3075441467, 0.0, 0.0, 0.0328947818]
self.final[8:13] = [0.7633862173, 0.3075441467, 0.0, 0.0, -0.0328947818]
VBTestH2C.update_wf(self.final, self.wf)
self.wf.normalize_structures()
VBTestH2C.update_wf(self.final, self.wf)
def test_unknown_raises_typeerror(qcp):
"""Unknown code raises TypeError"""
with pytest.raises(TypeError):
QuantumChemistry.set_code('Gamess')
