def plane_wave_external_potential(grid, geometry, spinless):
"""Return the external potential operator in plane wave basis.
Args:
grid (Grid): The discretization to use.
geometry: A list of tuples giving the coordinates of each atom.
example is [('H', (0, 0, 0)), ('H', (0, 0, 0.7414))].
Distances in atomic units. Use atomic symbols to specify atoms.
spinless: Bool, whether to use the spinless model or not.
Returns:
FermionOperator: The plane wave operator.
"""
prefactor = -4.0 * numpy.pi / grid.volume_scale()
operator = None
if spinless:
spins = [None]
else:
spins = [0, 1]
for indices_p in grid.all_points_indices():
for indices_q in grid.all_points_indices():
shift = grid.length // 2
grid_indices_p_q = [
(indices_p[i] - indices_q[i] + shift) % grid.length
for i in range(grid.dimensions)
]
momenta_p_q = momentum_vector(grid_indices_p_q, grid)
momenta_p_q_squared = momenta_p_q.dot(momenta_p_q)
if momenta_p_q_squared < EQ_TOLERANCE:
continue
for nuclear_term in geometry:
coordinate_j = numpy.array(nuclear_term[1])
exp_index = 1.0j * momenta_p_q.dot(coordinate_j)
coefficient = (prefactor / momenta_p_q_squared *
periodic_hash_table[nuclear_term[0]] *
numpy.exp(exp_index))
for spin in spins:
orbital_p = orbital_id(grid, indices_p, spin)
orbital_q = orbital_id(grid, indices_q, spin)
operators = ((orbital_p, 1), (orbital_q, 0))
if operator is None:
operator = FermionOperator(operators, coefficient)
else:
operator += FermionOperator(operators, coefficient)
return operator
def _fourier_transform_helper(hamiltonian, grid, spinless, phase_factor,
vec_func_1, vec_func_2):
hamiltonian_t = FermionOperator.zero()
normalize_factor = numpy.sqrt(1.0 / float(grid.num_points()))
for term in hamiltonian.terms:
transformed_term = FermionOperator.identity()
for ladder_op_mode, ladder_op_type in term:
indices_1 = grid_indices(ladder_op_mode, grid, spinless)
vec1 = vec_func_1(indices_1, grid)
new_basis = FermionOperator.zero()
for indices_2 in grid.all_points_indices():
vec2 = vec_func_2(indices_2, grid)
spin = None if spinless else ladder_op_mode % 2
orbital = orbital_id(grid, indices_2, spin)
exp_index = phase_factor * 1.0j * numpy.dot(vec1, vec2)
if ladder_op_type == 1:
exp_index *= -1.0
element = FermionOperator(((orbital, ladder_op_type), ),
numpy.exp(exp_index))
new_basis += element
new_basis *= normalize_factor
transformed_term *= new_basis
# Coefficient.
transformed_term *= hamiltonian.terms[term]
hamiltonian_t += transformed_term
return hamiltonian_t
def test_orbital_id(self):
# Test in 1D with spin.
grid = Grid(dimensions=1, length=5, scale=1.0)
input_coords = [0, 1, 2, 3, 4]
tensor_factors_up = [1, 3, 5, 7, 9]
tensor_factors_down = [0, 2, 4, 6, 8]
test_output_up = [orbital_id(grid, i, 1) for i in input_coords]
test_output_down = [orbital_id(grid, i, 0) for i in input_coords]
self.assertEqual(test_output_up, tensor_factors_up)
self.assertEqual(test_output_down, tensor_factors_down)
with self.assertRaises(OrbitalSpecificationError):
orbital_id(grid, 6, 1)
# Test in 2D without spin.
grid = Grid(dimensions=2, length=3, scale=1.0)
input_coords = [(0, 0), (0, 1), (1, 2)]
tensor_factors = [0, 3, 7]
test_output = [orbital_id(grid, i) for i in input_coords]
self.assertEqual(test_output, tensor_factors)
def dual_basis_external_potential(grid, geometry, spinless):
"""Return the external potential in the dual basis of arXiv:1706.00023.
Args:
grid (Grid): The discretization to use.
geometry: A list of tuples giving the coordinates of each atom.
example is [('H', (0, 0, 0)), ('H', (0, 0, 0.7414))].
Distances in atomic units. Use atomic symbols to specify atoms.
spinless (bool): Whether to use the spinless model or not.
Returns:
FermionOperator: The dual basis operator.
"""
prefactor = -4.0 * numpy.pi / grid.volume_scale()
operator = None
if spinless:
spins = [None]
else:
spins = [0, 1]
for pos_indices in grid.all_points_indices():
coordinate_p = position_vector(pos_indices, grid)
for nuclear_term in geometry:
coordinate_j = numpy.array(nuclear_term[1], float)
for momenta_indices in grid.all_points_indices():
momenta = momentum_vector(momenta_indices, grid)
momenta_squared = momenta.dot(momenta)
if momenta_squared < EQ_TOLERANCE:
continue
exp_index = 1.0j * momenta.dot(coordinate_j - coordinate_p)
coefficient = (prefactor / momenta_squared *
periodic_hash_table[nuclear_term[0]] *
numpy.exp(exp_index))
for spin_p in spins:
orbital_p = orbital_id(grid, pos_indices, spin_p)
operators = ((orbital_p, 1), (orbital_p, 0))
if operator is None:
operator = FermionOperator(operators, coefficient)
else:
operator += FermionOperator(operators, coefficient)
return operator
def test_coefficients(self):
# Test that the coefficients post-JW transform are as claimed in paper.
grid = Grid(dimensions=2, length=3, scale=2.)
spinless = 1
n_orbitals = grid.num_points()
n_qubits = (2**(1 - spinless)) * n_orbitals
volume = grid.volume_scale()
# Kinetic operator.
kinetic = dual_basis_kinetic(grid, spinless)
qubit_kinetic = jordan_wigner(kinetic)
# Potential operator.
potential = dual_basis_potential(grid, spinless)
qubit_potential = jordan_wigner(potential)
# Check identity.
identity = tuple()
kinetic_coefficient = qubit_kinetic.terms[identity]
potential_coefficient = qubit_potential.terms[identity]
paper_kinetic_coefficient = 0.
paper_potential_coefficient = 0.
for indices in grid.all_points_indices():
momenta = momentum_vector(indices, grid)
paper_kinetic_coefficient += float(n_qubits) * momenta.dot(
momenta) / float(4. * n_orbitals)
if momenta.any():
potential_contribution = -numpy.pi * float(n_qubits) / float(
2. * momenta.dot(momenta) * volume)
paper_potential_coefficient += potential_contribution
self.assertAlmostEqual(kinetic_coefficient, paper_kinetic_coefficient)
self.assertAlmostEqual(potential_coefficient,
paper_potential_coefficient)
# Check Zp.
for p in range(n_qubits):
zp = ((p, 'Z'), )
kinetic_coefficient = qubit_kinetic.terms[zp]
potential_coefficient = qubit_potential.terms[zp]
paper_kinetic_coefficient = 0.
paper_potential_coefficient = 0.
for indices in grid.all_points_indices():
momenta = momentum_vector(indices, grid)
paper_kinetic_coefficient -= momenta.dot(momenta) / float(
4. * n_orbitals)
if momenta.any():
potential_contribution = numpy.pi / float(
momenta.dot(momenta) * volume)
paper_potential_coefficient += potential_contribution
self.assertAlmostEqual(kinetic_coefficient,
paper_kinetic_coefficient)
self.assertAlmostEqual(potential_coefficient,
paper_potential_coefficient)
# Check Zp Zq.
if spinless:
spins = [None]
else:
spins = [0, 1]
for indices_a in grid.all_points_indices():
for indices_b in grid.all_points_indices():
paper_kinetic_coefficient = 0.
paper_potential_coefficient = 0.
position_a = position_vector(indices_a, grid)
position_b = position_vector(indices_b, grid)
differences = position_b - position_a
for spin_a in spins:
for spin_b in spins:
p = orbital_id(grid, indices_a, spin_a)
q = orbital_id(grid, indices_b, spin_b)
if p == q:
continue
zpzq = ((min(p, q), 'Z'), (max(p, q), 'Z'))
if zpzq in qubit_potential.terms:
potential_coefficient = qubit_potential.terms[zpzq]
for indices_c in grid.all_points_indices():
momenta = momentum_vector(indices_c, grid)
if momenta.any():
potential_contribution = numpy.pi * numpy.cos(
differences.dot(momenta)) / float(
momenta.dot(momenta) * volume)
paper_potential_coefficient += (
potential_contribution)
self.assertAlmostEqual(potential_coefficient,
paper_potential_coefficient)