fix marcus jupyter tutorial and add qubit mapping for hea

Author: liwt31

README.md

@@ -33,7 +33,7 @@ h4 = M(atom=[["H", 0, 0, d * i] for i in range(4)])
 
 # configuration
 uccsd = UCCSD(h4)
-# calculate
+# calculate and returns energy
 uccsd.kernel()
 # analyze result
 uccsd.print_summary(include_circuit=True)

README_CN.md

@@ -31,7 +31,7 @@ h4 = M(atom=[["H", 0, 0, d * i] for i in range(4)])
 
 # 配置
 uccsd = UCCSD(h4)
-# 计算
+# 计算并返回能量
 uccsd.kernel()
 # 分析结果
 uccsd.print_summary(include_circuit=True)

docs/source/tutorial_jupyter/marcus.ipynb

@@ -8,7 +8,7 @@
 
 # setup
 uccsd = UCCSD(m)
-# calculate
+# calculate and returns energy
 uccsd.kernel()
 # analyze result
 uccsd.print_summary(include_circuit=True)

example/ucc_classes.py

@@ -40,7 +40,7 @@
  get_energy_and_grad_tensornetwork_noise_shot,
 )
 from tencirchem.static.hamiltonian import get_hop_from_integral
-from tencirchem.utils.misc import reverse_fop_idx, scipy_opt_wrap
+from tencirchem.utils.misc import reverse_fop_idx, scipy_opt_wrap, reverse_qop_idx
 from tencirchem.utils.circuit import get_circuit_dataframe
 
 logger = logging.getLogger(__file__)
@@ -153,11 +153,13 @@ def get_ry_circuit(params: Tensor, n_qubits: int, n_layers: int) -> Circuit:
  params = params.reshape(n_layers + 1, n_qubits)
  for i in range(n_qubits):
  c.ry(i, theta=params[0, i])
+ c.barrier_instruction(*range(n_qubits))
  for l in range(n_layers):
  for i in range(n_qubits - 1):
  c.cnot(i, (i + 1))
  for i in range(n_qubits):
  c.ry(i, theta=params[l + 1, i])
+ c.barrier_instruction(*range(n_qubits))
  return c
 
 
@@ -176,6 +178,7 @@ def ry(
  e_core: float,
  n_layers: int,
  init_circuit: Circuit = None,
+ mapping: str = "parity",
  **kwargs,
  ):
  """
@@ -198,6 +201,8 @@ def ry(
  init_circuit: Circuit
  The initial circuit before the :math:`R_y` ansatz. Defaults to None,
  which creates an HF initial state.
+ mapping: str
+ The fermion to qubit mapping. Supported mappings are ``"parity"`` and ``"jordan-wigner"``.
 
  kwargs:
  Other arguments to be passed to the :func:`__init__` function such as ``engine``.
@@ -208,7 +213,13 @@ def ry(
  An HEA instance
  """
  n_sorb = 2 * len(int1e)
- n_qubits = n_sorb - 2
+ if mapping == "parity":
+ n_qubits = n_sorb - 2
+ elif mapping == "jordan-wigner":
+ n_qubits = n_sorb
+ else:
+ raise ValueError(f"Unknown mapping: {mapping}")
+
  init_guess = np.random.random((n_layers + 1, n_qubits)).ravel()
 
  def get_circuit(params):
@@ -218,7 +229,7 @@ def get_circuit(params):
  c = Circuit.from_qir(init_circuit.to_qir(), init_circuit.circuit_param)
  return c.append(get_ry_circuit(params, n_qubits, n_layers))
 
- return cls.from_integral(int1e, int2e, n_elec, e_core, "parity", get_circuit, init_guess, **kwargs)
+ return cls.from_integral(int1e, int2e, n_elec, e_core, mapping, get_circuit, init_guess, **kwargs)
 
  @classmethod
  def from_integral(
@@ -266,7 +277,7 @@ def from_integral(
  if mapping == "parity":
  h_qubit_op = parity(hop, n_sorb, n_elec)
  elif mapping == "jordan-wigner":
- h_qubit_op = jordan_wigner(hop)
+ h_qubit_op = reverse_qop_idx(jordan_wigner(hop))
  else:
  raise ValueError(f"Unknown mapping: {mapping}")
 

tencirchem/static/hea.py

@@ -43,4 +43,3 @@ def test_qiskit_circuit():
  e = hea.kernel()
  np.testing.assert_allclose(e, uccsd.e_fci, atol=1e-5)
  hea.print_summary()
-