remove MolecularChain class

qiskit-community · Nov 12, 2024 · 1e6858e · 1e6858e
1 parent e25a1d1
commit 1e6858e
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Showing 5 changed files with 13 additions and 38 deletions.
diff --git a/python/ffsim/tenpy/__init__.py b/python/ffsim/tenpy/__init__.py
@@ -22,7 +22,6 @@
     sym_cons_basis,
 )
 from ffsim.tenpy.circuits.lucj_circuit import lucj_circuit_as_mps
-from ffsim.tenpy.hamiltonians.lattices import MolecularChain
 from ffsim.tenpy.hamiltonians.molecular_hamiltonian import MolecularHamiltonianMPOModel
 from ffsim.tenpy.util import product_state_as_mps
 
@@ -33,7 +32,6 @@
     "apply_orbital_rotation",
     "givens_rotation",
     "lucj_circuit_as_mps",
-    "MolecularChain",
     "MolecularHamiltonianMPOModel",
     "num_interaction",
     "num_num_interaction",

diff --git a/python/ffsim/tenpy/circuits/gates.py b/python/ffsim/tenpy/circuits/gates.py
@@ -428,7 +428,7 @@ def apply_diag_coulomb_evolution(
     """
 
     # extract norb
-    norb, _ = mat.shape
+    _, norb, _ = mat.shape
 
     # unpack alpha-alpha and alpha-beta matrices
     mat_aa, mat_ab = mat

diff --git a/python/ffsim/tenpy/hamiltonians/__init__.py b/python/ffsim/tenpy/hamiltonians/__init__.py
@@ -10,10 +10,8 @@
 
 """Classes for converting Hamiltonians to TeNPy MPOModel objects."""
 
-from ffsim.tenpy.hamiltonians.lattices import MolecularChain
 from ffsim.tenpy.hamiltonians.molecular_hamiltonian import MolecularHamiltonianMPOModel
 
 __all__ = [
-    "MolecularChain",
     "MolecularHamiltonianMPOModel",
 ]
diff --git a/python/ffsim/tenpy/hamiltonians/lattices.py b/python/ffsim/tenpy/hamiltonians/lattices.py
diff --git a/python/ffsim/tenpy/hamiltonians/molecular_hamiltonian.py b/python/ffsim/tenpy/hamiltonians/molecular_hamiltonian.py
@@ -11,11 +11,11 @@
 from __future__ import annotations
 
 import numpy as np
+from tenpy.models.lattice import Lattice
 from tenpy.models.model import CouplingMPOModel
 from tenpy.networks.site import SpinHalfFermionSite
 
 from ffsim.hamiltonians.molecular_hamiltonian import MolecularHamiltonian
-from ffsim.tenpy.hamiltonians.lattices import MolecularChain
 
 # ignore lowercase variable checks to maintain TeNPy naming conventions
 # ruff: noqa: N806
@@ -34,7 +34,17 @@ def init_lattice(self, params):
         L = params.get("L", 1)
         norb = params.get("norb", 4)
         site = self.init_sites(params)
-        lat = MolecularChain(L, norb, site, basis=[[norb, 0], [0, 1]])
+        basis = np.array(([norb, 0.0], [0, 1]))
+        pos = np.array([[i, 0] for i in range(norb)])
+        lat = Lattice(
+            [L, 1],
+            [site] * norb,
+            order="default",
+            bc="open",
+            bc_MPS="finite",
+            basis=basis,
+            positions=pos,
+        )
         return lat
 
     def init_terms(self, params):