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"""Tests of FCBasisSetO2."""
from __future__ import annotations
from pathlib import Path
import numpy as np
import pytest
from symfc.basis_sets import FCBasisSetO2
from symfc.solvers.solver_O2 import FCSolverO2
from symfc.utils.utils import SymfcAtoms
cwd = Path(__file__).parent
def test_fc_basis_set_o2():
"""Test symmetry adapted basis sets of FCBasisSetO2."""
lattice = np.array([[2, 0, 0], [0, 2, 0], [0, 0, 2]])
positions = np.array([[0, 0, 0], [0.5, 0.5, 0.5]])
numbers = [1, 1]
supercell = SymfcAtoms(cell=lattice, scaled_positions=positions, numbers=numbers)
sbs = FCBasisSetO2(supercell, log_level=1).run()
np.testing.assert_allclose(
np.sort(sbs.basis_set), [[-np.sqrt(2) / 2], [np.sqrt(2) / 2]]
)
comp_mat = sbs.compression_matrix
proj = comp_mat @ comp_mat.T
np.testing.assert_allclose(proj.data, [1.0 / 6.0] * proj.size)
ref_col = [0, 0, 0, 1, 1, 1, 1, 1, 1, 0, 0, 0]
ref_row = [0, 4, 8, 9, 13, 17, 18, 22, 26, 27, 31, 35]
np.testing.assert_array_equal(comp_mat.tocoo().col, ref_col)
np.testing.assert_array_equal(comp_mat.tocoo().row, ref_row)
compact_comp_mat = sbs.compact_compression_matrix
compact_proj = compact_comp_mat @ compact_comp_mat.T
np.testing.assert_allclose(compact_proj.data, [1.0 / 6.0] * compact_proj.size)
ref_col = [0, 0, 0, 1, 1, 1]
ref_row = [0, 4, 8, 9, 13, 17]
np.testing.assert_array_equal(compact_comp_mat.tocoo().col, ref_col)
np.testing.assert_array_equal(compact_comp_mat.tocoo().row, ref_row)
assert np.linalg.norm(sbs.basis_set) == pytest.approx(1.0)
def test_fc_basis_set_o2_nacl222(cell_nacl_222: SymfcAtoms):
"""Test symmetry adapted basis sets of FCBasisSetO2 by nacl222."""
sbs = FCBasisSetO2(cell_nacl_222, log_level=1).run()
assert sbs.basis_set.shape[0] == 33
assert sbs.basis_set.shape[1] == 31
compact_basis = sbs.compact_compression_matrix @ sbs.basis_set
assert np.linalg.norm(compact_basis) ** 2 == pytest.approx(0.96875)
sbs = FCBasisSetO2(cell_nacl_222, cutoff=5.0, log_level=1).run()
assert sbs.basis_set.shape[0] == 12
assert sbs.basis_set.shape[1] == 10
compact_basis = sbs.compact_compression_matrix @ sbs.basis_set
assert np.linalg.norm(compact_basis) ** 2 == pytest.approx(0.3125)
def test_fc_basis_set_o2_wurtzite332(cell_wurtzite_332: SymfcAtoms):
"""Test symmetry adapted basis sets of FCBasisSetO2 by wurtzite332."""
sbs = FCBasisSetO2(cell_wurtzite_332, log_level=1).run()
assert sbs.basis_set.shape[0] == 130
assert sbs.basis_set.shape[1] == 126
compact_basis = sbs.compact_compression_matrix @ sbs.basis_set
assert np.linalg.norm(compact_basis) ** 2 == pytest.approx(7)
sbs = FCBasisSetO2(cell_wurtzite_332, cutoff=5.0, log_level=1).run()
assert sbs.basis_set.shape[0] == 49
assert sbs.basis_set.shape[1] == 45
compact_basis = sbs.compact_compression_matrix @ sbs.basis_set
assert np.linalg.norm(compact_basis) ** 2 == pytest.approx(2.5)
@pytest.mark.parametrize("is_compact_fc", [True, False])
def test_fc2_NaCl_222(
ph_nacl_222: tuple[SymfcAtoms, np.ndarray, np.ndarray], is_compact_fc: bool
):
"""Test force constants by NaCl 64 atoms supercell."""
_assert_fc(ph_nacl_222, "NaCl_222", is_compact_fc)
@pytest.mark.parametrize("is_compact_fc", [True, False])
def test_fc2_SnO2_223(
ph_sno2_223: tuple[SymfcAtoms, np.ndarray, np.ndarray], is_compact_fc: bool
):
"""Test force constants by SnO2 72 atoms supercell."""
_assert_fc(ph_sno2_223, "SnO2_223", is_compact_fc)
def test_fc2_SiO2_221(ph_sio2_221: tuple[SymfcAtoms, np.ndarray, np.ndarray]):
"""Test force constants by SiO2 36 atoms supercell."""
_assert_fc(ph_sio2_221, "SiO2_221")
def test_fc2_GaN_442(ph_gan_442: tuple[SymfcAtoms, np.ndarray, np.ndarray]):
"""Test force constants by GaN 128 atoms supercell."""
_assert_fc(ph_gan_442, "GaN_442")
def test_fc2_GaN_222(ph_gan_222: tuple[SymfcAtoms, np.ndarray, np.ndarray]):
"""Test force constants by GaN 32 atoms supercell."""
_assert_fc(ph_gan_222, "GaN_222")
def _assert_fc(
ph: tuple[SymfcAtoms, np.ndarray, np.ndarray], name: str, is_compact_fc: bool = True
):
supercell, displacements, forces = ph
basis_set = FCBasisSetO2(supercell, log_level=1).run()
print(basis_set)
fc_solver = FCSolverO2(basis_set, log_level=1).solve(displacements, forces)
if is_compact_fc:
fc = fc_solver.compact_fc
# np.savetxt(f"compact_fc_{name}.xz", fc.ravel())
fc_ref = np.loadtxt(cwd / ".." / f"compact_fc_{name}.xz").reshape(fc.shape)
else:
fc = fc_solver.full_fc
fc_ref = np.loadtxt(cwd / ".." / f"full_fc_{name}.xz").reshape(fc.shape)
np.testing.assert_allclose(fc, fc_ref, atol=1e-6)
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