Fix mypy errors in batch 3 part 1 (#1282)

src/openfermion/contrib/representability/_namedtensor.py

@@ -1,4 +1,4 @@
-from typing import Iterable, Generator, Optional, Union
+from typing import Iterable, Generator, Literal, Optional, Union
 from itertools import zip_longest
 import numpy as np
 from openfermion.contrib.representability._bijections import Bijection, index_index_basis
@@ -9,6 +9,13 @@ class Tensor:
     Instantiation of named tensor
     """
 
+    dim: int | None
+    ndim: int | None
+    data: np.ndarray | None
+    size: int | None
+    basis: Bijection | None
+    name: str | None
+
     def __init__(
         self,
         *,
@@ -156,6 +163,10 @@ def _iterator(self, ultri: str) -> Generator:
         """
         Iterate over the a data store yielding the upper/lower/all values
         """
+        if self.data is None or self.ndim is None or self.dim is None or self.basis is None:
+            raise TypeError("data store is not set")
+
+        basis = self.basis
         if ultri not in ['upper', 'lower', 'all']:
             raise TypeError("iteration type {} is not 'upper', 'lower', or 'all'".format(ultri))
 
@@ -168,21 +179,24 @@ def _iterator(self, ultri: str) -> Generator:
             )
 
             if ultri == 'upper' and left_idx_set <= right_idx_set:
-                yield it[0], map(lambda x: self.basis.fwd(x), it.multi_index)
+                yield it[0], map(lambda x: basis.fwd(x), it.multi_index)
             elif ultri == 'lower' and left_idx_set >= right_idx_set:
-                yield it[0], map(lambda x: self.basis.fwd(x), it.multi_index)
+                yield it[0], map(lambda x: basis.fwd(x), it.multi_index)
             elif ultri == 'all':
-                yield it[0], map(lambda x: self.basis.fwd(x), it.multi_index)
+                yield it[0], map(lambda x: basis.fwd(x), it.multi_index)
 
             it.iternext()
 
-    def vectorize(self, order: Optional[str] = 'C') -> np.ndarray:
+    def vectorize(self, order: Literal["A", "C", "F"] | None = "C") -> np.ndarray:
         """
         Take a multidimensional array and vectorized via C ordering
 
         :return: a vector of self.size x 1
         """
-        return np.reshape(self.data, (-1, 1), order=order)
+        if self.data is None:
+            raise TypeError("data store is not set")
+        reshape_order: Literal["A", "C", "F"] = "C" if order is None else order
+        return self.data.reshape(-1, 1, order=reshape_order)
 
 
 # from standard library itertools recipe book

src/openfermion/contrib/representability/_namedtensor_test.py

@@ -35,6 +35,10 @@ def test_namedtensor_getdata():
     blank_td = Tensor(name='opdm')
     with pytest.raises(TypeError):
         _ = blank_td[0, 0]
+    with pytest.raises(TypeError, match='data store is not set'):
+        blank_td.vectorize()
+    with pytest.raises(TypeError, match='data store is not set'):
+        list(blank_td.utri_iterator())
 
 
 def test_namedtensor_call():

src/openfermion/hamiltonians/plane_wave_hamiltonian.py

@@ -86,6 +86,8 @@ def dual_basis_external_potential(
                         operator = FermionOperator(operators, coefficient)
                     else:
                         operator += FermionOperator(operators, coefficient)
+    if operator is None:
+        return FermionOperator()
     return operator
 
 

src/openfermion/hamiltonians/plane_wave_hamiltonian_test.py

@@ -16,16 +16,23 @@
 import numpy as np
 
 from openfermion.hamiltonians.plane_wave_hamiltonian import (
+    dual_basis_external_potential,
     jellium_model,
     jordan_wigner_dual_basis_hamiltonian,
     plane_wave_hamiltonian,
 )
+from openfermion.ops.operators import FermionOperator
 from openfermion.transforms.opconversions import jordan_wigner
 from openfermion.linalg import eigenspectrum, get_sparse_operator
 from openfermion.utils import Grid, is_hermitian
 
 
 class PlaneWaveHamiltonianTest(unittest.TestCase):
+    def test_dual_basis_external_potential_empty_geometry(self):
+        grid = Grid(dimensions=1, scale=1.0, length=2)
+        operator = dual_basis_external_potential(grid, geometry=[], spinless=True)
+        self.assertEqual(operator, FermionOperator())
+
     def test_plane_wave_hamiltonian_integration(self):
         length_set = [2, 3, 4]
         spinless_set = [True, False]

src/openfermion/resource_estimates/pbc/thc/compute_thc_resources.py

@@ -18,6 +18,7 @@
 from numpy.lib.scimath import arccos, arcsin
 from sympy import factorint
 from openfermion.resource_estimates.utils import QI
+from openfermion.resource_estimates.pbc.df.compute_df_resources import compute_beta_for_resources
 
 from openfermion.resource_estimates.pbc.resources.data_types import ResourceEstimates
 from openfermion.resource_estimates.pbc.resources.qrom import QR3
@@ -48,6 +49,12 @@ def compute_cost(
     Returns:
         resources: THC factorized resource estimates
     """
+    if beta is None:
+        num_kpts = int(np.prod(kmesh))
+        beta = int(compute_beta_for_resources(num_spin_orbs, num_kpts, dE_for_qpe))
+    else:
+        beta = int(beta)
+
     # run once to determine stps parameter
     thc_costs = _compute_cost(
         n=num_spin_orbs,
@@ -193,7 +200,7 @@ def _compute_cost(
     cs2 = 4 * n * (Nk - 1)
 
     # The QROM for the rotation angles the first time.
-    cs2a = QR3(Nk * (M + n / 2), n * beta)[1] + QI(Nk * (M + n / 2))[1]
+    cs2a = QR3(Nk * (M + n / 2), n * beta)[1] + QI(int(Nk * (M + n / 2)))[1]
 
     # The QROM for the rotation angles the second time.
     cs2b = QR3(Nk * M, n * beta)[1] + QI(Nk * M)[1]