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"""Tests of API for eigh and eigsh."""
import numpy as np
import pytest
from scipy.sparse import csr_array
from symfc import eigh, eigsh
def _assert_four_atoms_eigvecs(eigvecs: np.ndarray):
"""Test eigenvectors of four-atom permutation projector."""
assert eigvecs.shape[1] == 3
assert np.linalg.norm(eigvecs[:, 0]) == pytest.approx(1.0)
assert np.linalg.norm(eigvecs[:, 1]) == pytest.approx(1.0)
assert np.linalg.norm(eigvecs[:, 2]) == pytest.approx(1.0)
assert eigvecs[:, 0] @ eigvecs[:, 1] == pytest.approx(0.0)
assert eigvecs[:, 1] @ eigvecs[:, 2] == pytest.approx(0.0)
assert eigvecs[:, 2] @ eigvecs[:, 0] == pytest.approx(0.0)
for i in range(3):
nonzero = np.where(np.abs(eigvecs[:, i]) > 1e-12)[0]
assert np.all(np.isclose(eigvecs[:, i][nonzero], eigvecs[nonzero[0], i]))
def test_eigsh_and_eigh():
"""Test eigsh."""
# Atomic permutations of four atoms
row = np.repeat(np.arange(12), 4)
col = np.array([i + j for j in range(3) for i in range(0, 12, 3)])
col = np.tile(col, 4)
data = np.full(len(col), 0.25)
proj = csr_array((data, (row, col)), shape=(12, 12), dtype=float)
eigvecs = eigsh(proj, log_level=0)
eigvecs = eigvecs.toarray()
_assert_four_atoms_eigvecs(eigvecs)
eigvecs = eigsh(proj, is_large_block=True, log_level=0)
eigvecs = eigvecs.recover()
_assert_four_atoms_eigvecs(eigvecs)
eigvecs = eigh(proj.toarray(), log_level=0)
_assert_four_atoms_eigvecs(eigvecs)
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