black style

Author: liwt31

tencirchem/molecule.py

@@ -113,6 +113,7 @@ def water(bond_angle=104.45, bond_length=0.9584, basis="sto3g"):
 
 N2 = n2 = nitrogen = lambda d=1.09: M(atom=[["N", 0, 0, 0], ["N", 0, 0, d]])
 
+
 def get_ch4_coord(d):
  x = d / np.sqrt(3)
  ch4_coord = [
@@ -123,6 +124,8 @@ def get_ch4_coord(d):
  ["H", x, x, -x],
  ]
  return ch4_coord
+
+
 CH4 = ch4 = methane = lambda x=1.09: M(atom=get_ch4_coord(x))
 
 

tencirchem/static/hea.py

@@ -380,7 +380,7 @@ def get_circuit(params):
 
  # allow setting these attributes for features such as calculating RDM
  # could make it a function for customized mapping
- self.mapping: str = None # fermion-to-qubit mapping
+ self.mapping: str = None  # fermion-to-qubit mapping
  self.int1e = None
  self.int2e = None
  self.n_elec = None

tencirchem/static/ucc.py

@@ -321,7 +321,6 @@ def __init__(
  else:
  raise ValueError(f"Unknown initialization method: {init_method}")
 
-
  # circuit related
  self._init_state = None
  self.ex_ops = None
@@ -1334,7 +1333,6 @@ def param_ids(self, v):
 
 
 def compute_fe_t2(no, nv, int1e, int2e):
-
  n_orb = no + nv
 
  def translate_o(n):
@@ -1349,8 +1347,8 @@ def translate_v(n):
  else:
  return n // 2 + no
 
- t2 = np.zeros((2*no, 2*no, 2*nv, 2*nv))
- for i, j, k, l in product(range(2*no), range(2*no), range(2*nv), range(2*nv)):
+ t2 = np.zeros((2 * no, 2 * no, 2 * nv, 2 * nv))
+ for i, j, k, l in product(range(2 * no), range(2 * no), range(2 * nv), range(2 * nv)):
  # spin not conserved
  if i % 2 != k % 2 or j % 2 != l % 2:
  continue
@@ -1398,23 +1396,32 @@ def _compute_e_diff(r, s, b, a, int1e, int2e, n_orb, no):
  new_a.append(i % n_orb)
 
  diag1e = np.diag(int1e)
- diagj = np.einsum('iijj->ij', int2e)
- diagk = np.einsum('ijji->ij', int2e)
+ diagj = np.einsum("iijj->ij", int2e)
+ diagk = np.einsum("ijji->ij", int2e)
 
  e_diff_1e = diag1e[new_a].sum() + diag1e[new_b].sum() - diag1e[old_a].sum() - diag1e[old_b].sum()
- e_diff_j = _compute_j_outer(diagj, inert_a, inert_b, new_a, new_b) - _compute_j_outer(diagj, inert_a, inert_b, old_a, old_b)
- e_diff_k = _compute_k_outer(diagk, inert_a, inert_b, new_a, new_b) - _compute_k_outer(diagk, inert_a, inert_b, old_a, old_b)
+ # fmt: off
+ e_diff_j = _compute_j_outer(diagj, inert_a, inert_b, new_a, new_b) \
+ - _compute_j_outer(diagj, inert_a, inert_b, old_a, old_b)
+ e_diff_k = _compute_k_outer(diagk, inert_a, inert_b, new_a, new_b) \
+ - _compute_k_outer(diagk, inert_a, inert_b, old_a, old_b)
+ # fmt: on
  return e_diff_1e + 1 / 2 * (e_diff_j - e_diff_k)
 
 
 def _compute_j_outer(diagj, inert_a, inert_b, outer_a, outer_b):
+ # fmt: off
  v = diagj[inert_a][:, outer_a].sum() + diagj[outer_a][:, inert_a].sum() + diagj[outer_a][:, outer_a].sum() \
- + diagj[inert_a][:, outer_b].sum() + diagj[outer_a][:, inert_b].sum() + diagj[outer_a][:, outer_b].sum() \
- + diagj[inert_b][:, outer_a].sum() + diagj[outer_b][:, inert_a].sum() + diagj[outer_b][:, outer_a].sum() \
- + diagj[inert_b][:, outer_b].sum() + diagj[outer_b][:, inert_b].sum() + diagj[outer_b][:, outer_b].sum()
+ + diagj[inert_a][:, outer_b].sum() + diagj[outer_a][:, inert_b].sum() + diagj[outer_a][:, outer_b].sum() \
+ + diagj[inert_b][:, outer_a].sum() + diagj[outer_b][:, inert_a].sum() + diagj[outer_b][:, outer_a].sum() \
+ + diagj[inert_b][:, outer_b].sum() + diagj[outer_b][:, inert_b].sum() + diagj[outer_b][:, outer_b].sum()
+ # fmt: on
  return v
 
+
 def _compute_k_outer(diagk, inert_a, inert_b, outer_a, outer_b):
+ # fmt: off
  v = diagk[inert_a][:, outer_a].sum() + diagk[outer_a][:, inert_a].sum() + diagk[outer_a][:, outer_a].sum() \
- + diagk[inert_b][:, outer_b].sum() + diagk[outer_b][:, inert_b].sum() + diagk[outer_b][:, outer_b].sum()
+ + diagk[inert_b][:, outer_b].sum() + diagk[outer_b][:, inert_b].sum() + diagk[outer_b][:, outer_b].sum()
+ # fmt: on
  return v

tests/static/test_hea.py

@@ -47,7 +47,7 @@ def test_qiskit_circuit():
 
 @pytest.mark.parametrize("mapping", ["jordan-wigner", "bravyi-kitaev"])
 def test_mapping(mapping):
- uccsd= UCCSD(h2)
+ uccsd = UCCSD(h2)
  hea = HEA.ry(uccsd.int1e, uccsd.int2e, uccsd.n_elec, uccsd.e_core, 3, mapping=mapping)
  e = hea.kernel()
  np.testing.assert_allclose(e, uccsd.e_fci)