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"""Tests of Symfc."""
from __future__ import annotations
from pathlib import Path
import numpy as np
from scipy.sparse import csr_array
from symfc import Symfc
from symfc.solvers.solver_O2 import run_solver_O2
from symfc.utils.utils import SymfcAtoms
cwd = Path(__file__).parent
def test_api_NaCl_222_with_dataset_fd(
ph_nacl_222: tuple[SymfcAtoms, np.ndarray, np.ndarray],
):
"""Test solver with sparse displacements and forces as input."""
supercell, displacements, forces = ph_nacl_222
symfc = Symfc(
supercell,
)
symfc.displacements = displacements
symfc.forces = forces
symfc.compute_basis_set(orders=(2,))
n_data, n_atom, _ = forces.shape
f = forces.reshape(n_data, -1)
d = csr_array(displacements.reshape(n_data, -1))
fc2_basis = symfc.basis_set[2]
compress_mat_fc2 = fc2_basis.compact_compression_matrix
basis_set_fc2 = fc2_basis.blocked_basis_set
atomic_decompr_idx_fc2 = fc2_basis.atomic_decompr_idx
coefs = run_solver_O2(
d,
f,
compress_mat_fc2,
basis_set_fc2,
atomic_decompr_idx_fc2,
use_sparse_disps=True,
use_mkl=False,
)
fc = fc2_basis.blocked_basis_set.dot(coefs)
fc = np.array(
(compress_mat_fc2 @ fc).reshape((-1, n_atom, 3, 3)), dtype="double", order="C"
)
fc_ref = np.loadtxt(cwd / "compact_fc_NaCl_222.xz").reshape(fc.shape)
np.testing.assert_allclose(fc, fc_ref)
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