move slater tests to correct file

qiskit-community · Dec 5, 2024 · 7d906ca · 7d906ca
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diff --git a/tests/python/states/slater_test.py b/tests/python/states/slater_test.py
@@ -21,6 +21,168 @@
 import ffsim
 
 
+@pytest.mark.parametrize("norb, nelec", ffsim.testing.generate_norb_nelec(range(5)))
+def test_hartree_fock_state_spinful(norb: int, nelec: tuple[int, int]):
+    """Test Hartree-Fock state."""
+    vec = ffsim.hartree_fock_state(norb, nelec)
+    dim = ffsim.dim(norb, nelec)
+    assert vec.shape == (dim,)
+    assert vec[0] == 1
+    assert all(vec[1:] == 0)
+
+
+@pytest.mark.parametrize("norb, nelec", ffsim.testing.generate_norb_nocc(range(5)))
+def test_hartree_fock_state_spinless(norb: int, nelec: int):
+    """Test Hartree-Fock state."""
+    vec = ffsim.hartree_fock_state(norb, nelec)
+    dim = ffsim.dim(norb, nelec)
+    assert vec.shape == (dim,)
+    assert vec[0] == 1
+    assert all(vec[1:] == 0)
+
+
+@pytest.mark.parametrize("norb, nocc", ffsim.testing.generate_norb_nocc(range(5)))
+def test_slater_determinant_spinless(norb: int, nocc: int):
+    """Test Slater determinant with same rotation for both spins."""
+    rng = np.random.default_rng()
+
+    occupied_orbitals = ffsim.testing.random_occupied_orbitals(norb, nocc, seed=rng)
+
+    one_body_tensor = ffsim.random.random_hermitian(norb, seed=rng)
+    eigs, orbital_rotation = np.linalg.eigh(one_body_tensor)
+    eig = sum(eigs[occupied_orbitals])
+    state = ffsim.slater_determinant(
+        norb, occupied_orbitals, orbital_rotation=orbital_rotation
+    )
+
+    hamiltonian = ffsim.contract.one_body_linop(
+        one_body_tensor, norb=norb, nelec=(nocc, 0)
+    )
+    np.testing.assert_allclose(hamiltonian @ state, eig * state)
+
+
+@pytest.mark.parametrize("norb, nelec", ffsim.testing.generate_norb_nelec(range(5)))
+def test_slater_determinant_same_rotation(norb: int, nelec: tuple[int, int]):
+    """Test Slater determinant with same rotation for both spins."""
+    rng = np.random.default_rng()
+
+    occupied_orbitals = ffsim.testing.random_occupied_orbitals(norb, nelec, seed=rng)
+    occ_a, occ_b = occupied_orbitals
+
+    one_body_tensor = ffsim.random.random_hermitian(norb, seed=rng)
+    eigs, orbital_rotation = np.linalg.eigh(one_body_tensor)
+    eig = sum(eigs[occ_a]) + sum(eigs[occ_b])
+    state = ffsim.slater_determinant(
+        norb, occupied_orbitals, orbital_rotation=orbital_rotation
+    )
+
+    hamiltonian = ffsim.contract.one_body_linop(one_body_tensor, norb=norb, nelec=nelec)
+    np.testing.assert_allclose(hamiltonian @ state, eig * state)
+
+
+@pytest.mark.parametrize("norb, nelec", ffsim.testing.generate_norb_nelec(range(5)))
+def test_slater_determinant_diff_rotation(norb: int, nelec: tuple[int, int]):
+    """Test Slater determinant with different rotations for each spin."""
+    rng = np.random.default_rng()
+
+    occupied_orbitals = ffsim.testing.random_occupied_orbitals(norb, nelec, seed=rng)
+    occ_a, occ_b = occupied_orbitals
+
+    orbital_rotation_a = ffsim.random.random_unitary(norb, seed=rng)
+    orbital_rotation_b = ffsim.random.random_unitary(norb, seed=rng)
+
+    state = ffsim.slater_determinant(
+        norb,
+        occupied_orbitals,
+        orbital_rotation=(orbital_rotation_a, orbital_rotation_b),
+    )
+    state_a = ffsim.slater_determinant(
+        norb,
+        (occ_a, []),
+        orbital_rotation=orbital_rotation_a,
+    )
+    state_b = ffsim.slater_determinant(
+        norb,
+        ([], occ_b),
+        orbital_rotation=orbital_rotation_b,
+    )
+
+    np.testing.assert_allclose(state, np.kron(state_a, state_b))
+
+
+@pytest.mark.parametrize("norb, nelec", ffsim.testing.generate_norb_nelec(range(5)))
+def test_slater_determinant_rdm1s_same_rotation(norb: int, nelec: tuple[int, int]):
+    """Test Slater determinant 1-RDM."""
+    rng = np.random.default_rng()
+
+    occupied_orbitals = ffsim.testing.random_occupied_orbitals(norb, nelec, seed=rng)
+    orbital_rotation = ffsim.random.random_unitary(norb, seed=rng)
+
+    vec = ffsim.slater_determinant(
+        norb, occupied_orbitals, orbital_rotation=orbital_rotation
+    )
+    rdm = ffsim.slater_determinant_rdms(
+        norb,
+        occupied_orbitals,
+        orbital_rotation=orbital_rotation,
+    )
+    expected = ffsim.rdms(vec, norb, nelec)
+
+    np.testing.assert_allclose(rdm, expected, atol=1e-12)
+
+
+@pytest.mark.parametrize("norb, nelec", ffsim.testing.generate_norb_nelec(range(5)))
+def test_slater_determinant_rdm1s_diff_rotation(norb: int, nelec: tuple[int, int]):
+    """Test Slater determinant 1-RDM."""
+    rng = np.random.default_rng()
+
+    occupied_orbitals = ffsim.testing.random_occupied_orbitals(norb, nelec, seed=rng)
+    orbital_rotation_a = ffsim.random.random_unitary(norb, seed=rng)
+    orbital_rotation_b = ffsim.random.random_unitary(norb, seed=rng)
+
+    vec = ffsim.slater_determinant(
+        norb,
+        occupied_orbitals,
+        orbital_rotation=(orbital_rotation_a, orbital_rotation_b),
+    )
+    expected = ffsim.rdms(vec, norb, nelec)
+
+    rdm = ffsim.slater_determinant_rdms(
+        norb,
+        occupied_orbitals,
+        orbital_rotation=(orbital_rotation_a, orbital_rotation_b),
+    )
+    np.testing.assert_allclose(rdm, expected, atol=1e-12)
+
+    rdm = ffsim.slater_determinant_rdms(
+        norb,
+        occupied_orbitals,
+        orbital_rotation=np.stack([orbital_rotation_a, orbital_rotation_b]),
+    )
+    np.testing.assert_allclose(rdm, expected, atol=1e-12)
+
+
+@pytest.mark.parametrize("norb, nelec", ffsim.testing.generate_norb_nocc(range(5)))
+def test_slater_determinant_rdm1s_spinless(norb: int, nelec: int):
+    """Test Slater determinant 1-RDM, spinless."""
+    rng = np.random.default_rng()
+
+    occupied_orbitals = ffsim.testing.random_occupied_orbitals(norb, nelec, seed=rng)
+    orbital_rotation = ffsim.random.random_unitary(norb, seed=rng)
+
+    vec = ffsim.slater_determinant(
+        norb, occupied_orbitals, orbital_rotation=orbital_rotation
+    )
+    rdm = ffsim.slater_determinant_rdms(
+        norb,
+        occupied_orbitals,
+        orbital_rotation=orbital_rotation,
+    )
+    expected = ffsim.rdms(vec, norb, (nelec, 0), spin_summed=True)
+
+    np.testing.assert_allclose(rdm, expected, atol=1e-12)
+
+
 @pytest.mark.parametrize("norb, nelec", ffsim.testing.generate_norb_nocc([4, 5]))
 def test_slater_determinant_amplitudes_spinless(norb: int, nelec: int):
     """Test computing Slater determinant amplitudes, spinless."""

diff --git a/tests/python/states/states_test.py b/tests/python/states/states_test.py
@@ -13,173 +13,10 @@
 from __future__ import annotations
 
 import numpy as np
-import pytest
 
 import ffsim
 
 
-@pytest.mark.parametrize("norb, nocc", ffsim.testing.generate_norb_nocc(range(5)))
-def test_slater_determinant_spinless(norb: int, nocc: int):
-    """Test Slater determinant with same rotation for both spins."""
-    rng = np.random.default_rng()
-
-    occupied_orbitals = ffsim.testing.random_occupied_orbitals(norb, nocc, seed=rng)
-
-    one_body_tensor = ffsim.random.random_hermitian(norb, seed=rng)
-    eigs, orbital_rotation = np.linalg.eigh(one_body_tensor)
-    eig = sum(eigs[occupied_orbitals])
-    state = ffsim.slater_determinant(
-        norb, occupied_orbitals, orbital_rotation=orbital_rotation
-    )
-
-    hamiltonian = ffsim.contract.one_body_linop(
-        one_body_tensor, norb=norb, nelec=(nocc, 0)
-    )
-    np.testing.assert_allclose(hamiltonian @ state, eig * state)
-
-
-@pytest.mark.parametrize("norb, nelec", ffsim.testing.generate_norb_nelec(range(5)))
-def test_slater_determinant_same_rotation(norb: int, nelec: tuple[int, int]):
-    """Test Slater determinant with same rotation for both spins."""
-    rng = np.random.default_rng()
-
-    occupied_orbitals = ffsim.testing.random_occupied_orbitals(norb, nelec, seed=rng)
-    occ_a, occ_b = occupied_orbitals
-
-    one_body_tensor = ffsim.random.random_hermitian(norb, seed=rng)
-    eigs, orbital_rotation = np.linalg.eigh(one_body_tensor)
-    eig = sum(eigs[occ_a]) + sum(eigs[occ_b])
-    state = ffsim.slater_determinant(
-        norb, occupied_orbitals, orbital_rotation=orbital_rotation
-    )
-
-    hamiltonian = ffsim.contract.one_body_linop(one_body_tensor, norb=norb, nelec=nelec)
-    np.testing.assert_allclose(hamiltonian @ state, eig * state)
-
-
-@pytest.mark.parametrize("norb, nelec", ffsim.testing.generate_norb_nelec(range(5)))
-def test_slater_determinant_diff_rotation(norb: int, nelec: tuple[int, int]):
-    """Test Slater determinant with different rotations for each spin."""
-    rng = np.random.default_rng()
-
-    occupied_orbitals = ffsim.testing.random_occupied_orbitals(norb, nelec, seed=rng)
-    occ_a, occ_b = occupied_orbitals
-
-    orbital_rotation_a = ffsim.random.random_unitary(norb, seed=rng)
-    orbital_rotation_b = ffsim.random.random_unitary(norb, seed=rng)
-
-    state = ffsim.slater_determinant(
-        norb,
-        occupied_orbitals,
-        orbital_rotation=(orbital_rotation_a, orbital_rotation_b),
-    )
-    state_a = ffsim.slater_determinant(
-        norb,
-        (occ_a, []),
-        orbital_rotation=orbital_rotation_a,
-    )
-    state_b = ffsim.slater_determinant(
-        norb,
-        ([], occ_b),
-        orbital_rotation=orbital_rotation_b,
-    )
-
-    np.testing.assert_allclose(state, np.kron(state_a, state_b))
-
-
-@pytest.mark.parametrize("norb, nelec", ffsim.testing.generate_norb_nelec(range(5)))
-def test_hartree_fock_state_spinful(norb: int, nelec: tuple[int, int]):
-    """Test Hartree-Fock state."""
-    vec = ffsim.hartree_fock_state(norb, nelec)
-    dim = ffsim.dim(norb, nelec)
-    assert vec.shape == (dim,)
-    assert vec[0] == 1
-    assert all(vec[1:] == 0)
-
-
-@pytest.mark.parametrize("norb, nelec", ffsim.testing.generate_norb_nocc(range(5)))
-def test_hartree_fock_state_spinless(norb: int, nelec: int):
-    """Test Hartree-Fock state."""
-    vec = ffsim.hartree_fock_state(norb, nelec)
-    dim = ffsim.dim(norb, nelec)
-    assert vec.shape == (dim,)
-    assert vec[0] == 1
-    assert all(vec[1:] == 0)
-
-
-@pytest.mark.parametrize("norb, nelec", ffsim.testing.generate_norb_nelec(range(5)))
-def test_slater_determinant_rdm1s_same_rotation(norb: int, nelec: tuple[int, int]):
-    """Test Slater determinant 1-RDM."""
-    rng = np.random.default_rng()
-
-    occupied_orbitals = ffsim.testing.random_occupied_orbitals(norb, nelec, seed=rng)
-    orbital_rotation = ffsim.random.random_unitary(norb, seed=rng)
-
-    vec = ffsim.slater_determinant(
-        norb, occupied_orbitals, orbital_rotation=orbital_rotation
-    )
-    rdm = ffsim.slater_determinant_rdms(
-        norb,
-        occupied_orbitals,
-        orbital_rotation=orbital_rotation,
-    )
-    expected = ffsim.rdms(vec, norb, nelec)
-
-    np.testing.assert_allclose(rdm, expected, atol=1e-12)
-
-
-@pytest.mark.parametrize("norb, nelec", ffsim.testing.generate_norb_nelec(range(5)))
-def test_slater_determinant_rdm1s_diff_rotation(norb: int, nelec: tuple[int, int]):
-    """Test Slater determinant 1-RDM."""
-    rng = np.random.default_rng()
-
-    occupied_orbitals = ffsim.testing.random_occupied_orbitals(norb, nelec, seed=rng)
-    orbital_rotation_a = ffsim.random.random_unitary(norb, seed=rng)
-    orbital_rotation_b = ffsim.random.random_unitary(norb, seed=rng)
-
-    vec = ffsim.slater_determinant(
-        norb,
-        occupied_orbitals,
-        orbital_rotation=(orbital_rotation_a, orbital_rotation_b),
-    )
-    expected = ffsim.rdms(vec, norb, nelec)
-
-    rdm = ffsim.slater_determinant_rdms(
-        norb,
-        occupied_orbitals,
-        orbital_rotation=(orbital_rotation_a, orbital_rotation_b),
-    )
-    np.testing.assert_allclose(rdm, expected, atol=1e-12)
-
-    rdm = ffsim.slater_determinant_rdms(
-        norb,
-        occupied_orbitals,
-        orbital_rotation=np.stack([orbital_rotation_a, orbital_rotation_b]),
-    )
-    np.testing.assert_allclose(rdm, expected, atol=1e-12)
-
-
-@pytest.mark.parametrize("norb, nelec", ffsim.testing.generate_norb_nocc(range(5)))
-def test_slater_determinant_rdm1s_spinless(norb: int, nelec: int):
-    """Test Slater determinant 1-RDM, spinless."""
-    rng = np.random.default_rng()
-
-    occupied_orbitals = ffsim.testing.random_occupied_orbitals(norb, nelec, seed=rng)
-    orbital_rotation = ffsim.random.random_unitary(norb, seed=rng)
-
-    vec = ffsim.slater_determinant(
-        norb, occupied_orbitals, orbital_rotation=orbital_rotation
-    )
-    rdm = ffsim.slater_determinant_rdms(
-        norb,
-        occupied_orbitals,
-        orbital_rotation=orbital_rotation,
-    )
-    expected = ffsim.rdms(vec, norb, (nelec, 0), spin_summed=True)
-
-    np.testing.assert_allclose(rdm, expected, atol=1e-12)
-
-
 def test_sample_state_vector_spinful_string():
     """Test sampling state vector, spinful, output type string."""
     norb = 5