def __init__(
self,
surface,
name=DEFAULT,
identifiers=tuple(),
added_atoms=DEFAULT,
periodicity=tuple(tuple()),
charge=0,
initial_state=DEFAULT,
parameters=DEFAULT,
):
if added_atoms is DEFAULT:
added_atoms = Atoms([])
self.__identifiers = convertShorthand(identifiers)
surface = surface.copy()
self.__periodicity = np.array(periodicity)
self.__added_atoms = added_atoms.copy()
self.__initial_state = initial_state
self.__charge=charge
API.System.__init__(
self,
name=name,
sub_systems=[surface],
initial_state=initial_state,
parameters=parameters,
)
def __init__(self, symbol):
self.__symbol = symbol
bond_length = {'O': 1.21}[symbol]
atoms = Atoms(symbol*2, positions=[[0,-bond_length/2., 0], [0, bond_length/2., 0]],
cell=(10, 10, 10+bond_length)
)
atoms.set_initial_magnetic_moments([1,1])
Molecule.__init__(self, atoms)
def __init__(self, symbol):
self.__symbol = symbol
atoms = Atoms(symbols=symbol + '10H15',
pbc=np.array([False, False, False], dtype=bool),
cell=np.array(
[[ 42., 0., 0.],
[ 0., 43., 0.],
[ 0., 0., 31.]]),
positions=np.array([
[ 0.00000000 , 0.00000000 , 0.00000000],
[ 2.18427300 , -0.00001600 ,- 1.00453600],
[ -1.09434500 , 1.89303000 ,- 1.00282400],
[ -1.09431700 , -1.89301600 ,- 1.00282400],
[ 4.43153700 , -0.00001800 ,- 1.81223000],
[ 1.10633700 , 1.91978200 ,- 1.81223000],
[ -2.21886300 , 3.83958200 ,- 1.81223000],
[ 1.10633700 , -1.91981800 ,- 1.81223000],
[ -2.21886300 , -0.00001800 ,- 1.81223000],
[ -2.21886300 , -3.83961800 ,- 1.81223000],
[ 5.36233700 , -0.00001800 ,- 0.66163000],
[ 4.66473700 , -1.20821800 ,- 2.63453000],
[ 4.66473700 , 1.20818200 ,- 2.63453000],
[ 1.10613700 , 1.91938200 ,- 3.29223000],
[ 1.80393700 , 3.12808200 ,- 1.31863000],
[ -2.68466300 , 4.64548200 ,- 0.66163000],
[ -1.28896300 , 4.64588200 ,- 2.63423000],
[ -3.38166300 , 3.43748200 ,- 2.63483000],
[ 1.80393700 , -3.12811800 ,- 1.31863000],
[ 1.10613700 , -1.91941800 ,- 3.29223000],
[ -2.21846300 , -0.00001800 ,- 3.29223000],
[ -3.61406300 , -0.00001800 ,- 1.31863000],
[ -2.68466300 , -4.64551800 ,- 0.66163000],
[ -3.38166300 , -3.43751800 ,- 2.63483000],
[ -1.28896300 , -4.64591800 ,- 2.63423000],
]))
normal_vector = np.array([0,0,1])
constraints = []
for i in range(4, 10):
constraint = FixedPlane(i, normal_vector)
constraints.append(constraint)
atoms.set_constraint(constraints)
Molecule.__init__(self, atoms)
def __init__(
self,
atoms,
parameters=DEFAULT,
):
assert all(atoms.pbc == np.array([True, True, True]))
self.__atoms = Atoms(atoms)
Crystal.__init__(self, sub_systems=tuple(), parameters=parameters)
def __init__(
self,
atoms,
parameters=DEFAULT,
):
assert all(atoms.pbc == np.array([False, False, True]))
self.__atoms = Atoms(atoms)
API.System.__init__(
self,
sub_systems=tuple(),
parameters=parameters,
)
def makeEnes(number):
atoms = Atoms(
[
Atom("H", (-1.0 * np.cos(np.pi / 6.0), 0.7 + 1.0 * np.sin(np.pi / 6.0), 0.0)),
Atom("H", (-1.0 * np.cos(np.pi / 6.0), -0.7 - 1.0 * np.sin(np.pi / 6.0), 0.0)),
],
cell=(2.41, 16.00, 10),
pbc=[False, False, False],
)
atoms_unit = Atoms(
[
Atom("C", (0.0, 0.7, 0.0)),
Atom("C", (0.0, -0.7, 0.0)),
Atom("H", (1.2, -2.4, 0.0)),
Atom("C", (1.2, -1.4, 0.0)),
Atom("C", (1.2, 1.4, 0.0)),
Atom("H", (1.2, 2.4, 0.0)),
],
cell=(2.41, 16.00, 10),
pbc=[False, False, True],
)
atoms += atoms_unit.repeat((number + 1, 1, 1))
atoms = atoms[:-4]
max_x = atoms.positions[-1, 0]
postpend = Atoms(
[
Atom("H", (max_x + 1.0 * np.cos(np.pi / 6.0), 0.7 + 1.0 * np.sin(np.pi / 6.0), 0.0)),
Atom("H", (max_x + 1.0 * np.cos(np.pi / 6.0), -0.7 - 1.0 * np.sin(np.pi / 6.0), 0.0)),
],
cell=(2.41, 16.00, 10),
pbc=[False, False, True],
)
atoms += postpend
maxi = atoms.positions.max(axis=0)
mini = atoms.positions.min(axis=0)
av = (maxi + mini) / 2.0
ran = maxi - mini
atoms.positions -= av
atoms.cell[0, 0] = ran[0] + 10
atoms.cell[1, 1] = ran[1] + 10
atoms.cell[2, 2] = ran[2] + 10
return atoms
class Crystal1D(Crystal):
def __init__(
self,
atoms,
parameters=DEFAULT,
):
assert all(atoms.pbc == np.array([False, False, True]))
self.__atoms = Atoms(atoms)
API.System.__init__(
self,
sub_systems=tuple(),
parameters=parameters,
)
def setUpBasisChanger(self):
atoms = self.atoms()
cell = atoms.cell
basis_changer = BasisChanger(
transformations=[Transformation(to='orth_crystal', fro='crystal', trans_matrix=cell.transpose())]
)
return basis_changer
def pbc(self):
return [False, False, True]
def defaultParameters(self, parameters=DEFAULT):
if parameters is DEFAULT:
parameters = CrystalParameters1D()
vectors = parameters['vectors']
if parameters['vectors'] is DEFAULT:
vectors = ((1,),)
kpts = parameters['kpts']
if kpts is DEFAULT:
kpts = parameters.neededKpts(self.__atoms.cell[self.__atoms.pbc])
parameters = parameters.copy(kpts=kpts, vectors=vectors)
return parameters
def inputAtoms(self):
return self.__atoms.copy()
def relaxationFactor(self):
if self.relaxation() is None:
return 1.0
lr = vectorLength(self.relaxation().get_cell()[2])
lu = vectorLength(self.__atoms.get_cell()[2])
return lr/lu
def atoms(self, constrained=True, parameters=DEFAULT):
if parameters is DEFAULT:
parameters = self.parameters()
parameters = self.defaultParameters(parameters)
vectors = np.array(parameters['vectors'])
lengths = vectorLength(vectors, 1)
assert lengths.all()
atoms = self.__atoms.copy()
pos = atoms.get_positions()
size = np.array([pos[:, i].max() - pos[:,i].min() for i in range(3)])
size = size + parameters['length_scales']['correlation_length']
repeats = (1, 1, vectors[0][0])
vectors = atoms.cell[2] * vectors[0][0]
atoms = atoms.repeat(repeats)
atoms.set_cell(size)
atoms.cell[2] = vectors
atoms = removeCopies(atoms)
atoms = orderAtoms(atoms)
atoms = self.makeAtomsRelaxed(atoms, self.relaxation())
return atoms
def makeAtomsRelaxed(self, atoms, relaxation, tolerance=1):
factor = self.relaxationFactor()
atoms.positions *= factor
atoms.cell[2] *= factor
atoms = makeAtomsRelaxed(atoms, self.relaxation(), tolerance=tolerance)
return atoms
def unitCell(self, coordinates='orth_crystal'):
if self.isRelaxed():
unit_cell = self.relaxation().get_cell()
else:
unit_cell = self.__atoms.get_cell()
unit_cell = unit_cell[np.array(self.pbc())]
return self.change(unit_cell, to=coordinates, fro='orth_crystal')
class Crystal3D(Crystal):
def __init__(
self,
atoms,
parameters=DEFAULT,
):
assert all(atoms.pbc == np.array([True, True, True]))
self.__atoms = Atoms(atoms)
Crystal.__init__(self, sub_systems=tuple(), parameters=parameters)
def setUpBasisChanger(self):
atoms = self.atoms()
cell = atoms.cell
basis_changer = BasisChanger(
transformations=[Transformation(to='orth_crystal', fro='crystal', trans_matrix=cell.transpose())]
)
return basis_changer
def unitCell(self, coordinates='orth_crystal'):
unit_cell = np.array(self.__atoms.cell[self.__atoms.pbc])
unit_cell *= relaxationFactor(self.__atoms, self.relaxation())
if coordinates == 'orth_crystal':
return unit_cell
return self.change(unit_cell, to=coordinates, fro='orth_crystal')
def normalVector(self, miller_indices):
raise Exception
def defaultParameters(self, parameters=DEFAULT):
if parameters is DEFAULT:
parameters = CrystalParameters3D()
kpts = parameters['kpts']
if kpts is DEFAULT:
kpts = parameters.neededKpts(self.unitCell())
vectors = parameters['vectors']
if vectors is DEFAULT:
vectors = ((1,0,0), (0,1,0), (0,0,1))
parameters = parameters.copy(kpts=kpts, vectors=vectors)
return parameters
def atoms(self, constrained=True, parameters=DEFAULT):
parameters = self.defaultParameters(parameters)
vectors = np.array(parameters['vectors'])
lengths = vectorLength(vectors, 1)
assert lengths.all()
atoms = self.__atoms.copy()
vectors = convertFromBasis(vectors, atoms.cell)
repeats = findNeededRepetitions(atoms.cell, 1.5*lengths.max())
atoms = atoms.repeat(repeats)
atoms.cell[atoms.pbc] = vectors
atoms.wrap()
atoms = removeCopies(atoms)
atoms.setTag('Reference', picker=None)
padding = np.logical_not(atoms.pbc)
assert padding.sum() == 0
atoms = self.makeAtomsRelaxed(atoms, self.relaxation())
return atoms
def makeSubsystemsRelaxed(self, atoms):
return atoms
def makeAtomsRelaxed(self, atoms, relaxation, tolerance=1.0):
if relaxation is None:
return atoms
factor = relaxationFactor(self.__atoms, relaxation)
atoms.positions *= factor
atoms.cell *= factor
atoms = makeAtomsRelaxed(atoms, relaxation, tolerance=tolerance)
for electrode in atoms.electrodes():
electrode.setCell(electrode.cell()*factor)
return atoms
def pbc(self):
return [True, True, True]
