"""Tests of FCBasisSetO3.""" from pathlib import Path import numpy as np import pytest from symfc.basis_sets import FCBasisSetO2, FCBasisSetO3 from symfc.solvers import FCSolverO2O3 from symfc.utils.utils import SymfcAtoms from symfc.utils.utils_O3 import get_lat_trans_compr_matrix_O3 cwd = Path(__file__).parent def test_fc_basis_set_o3(): """Test symmetry adapted basis sets of FCBasisSetO3.""" a = 5.4335600299999998 lattice = np.array([[a, 0, 0], [0, a, 0], [0, 0, a]]) positions = np.array( [ [0.875, 0.875, 0.875], [0.875, 0.375, 0.375], [0.375, 0.875, 0.375], [0.375, 0.375, 0.875], [0.125, 0.125, 0.125], [0.125, 0.625, 0.625], [0.625, 0.125, 0.625], [0.625, 0.625, 0.125], ] ) numbers = [1, 1, 1, 1, 1, 1, 1, 1] supercell = SymfcAtoms(cell=lattice, scaled_positions=positions, numbers=numbers) sbs = FCBasisSetO3(supercell, log_level=1).run() basis_ref = [ 0.671875, 0.656250, 0.765625, 1.000000, 0.750000, 0.875000, 0.562500, 0.765625, 0.718750, 0.671875, 1.000000, 0.875000, 0.875000, 0.625000, 0.750000, 0.562500, 0.875000, ] np.testing.assert_allclose( np.sort([v @ v for v in sbs.basis_set]), np.sort(basis_ref) ) assert np.linalg.norm(sbs.basis_set) ** 2 == pytest.approx(13.0) np.testing.assert_array_equal( sbs.compact_compression_matrix.tocoo().row[[0, 6, 9]], [5, 32, 42] ) norm = sbs.compression_matrix.data[[0, 6, 9]] @ [ -0.1443375672974064, 0.058925565098878946, 0.0833333333333333, ] norm /= np.linalg.norm(sbs.compression_matrix.data[[0, 6, 9]]) norm /= np.linalg.norm( [-0.1443375672974064, 0.058925565098878946, 0.0833333333333333] ) assert norm == pytest.approx(1.0) or norm == pytest.approx(-1.0) np.testing.assert_array_equal( sbs.compression_matrix.tocoo().row[[0, 6, 9]], [5, 32, 42] ) norm = sbs.compression_matrix.data[[0, 6, 9]] @ [ -0.1443375672974064, 0.058925565098878946, 0.0833333333333333, ] norm /= np.linalg.norm(sbs.compression_matrix.data[[0, 6, 9]]) norm /= np.linalg.norm( [-0.1443375672974064, 0.058925565098878946, 0.0833333333333333] ) assert norm == pytest.approx(1.0) or norm == pytest.approx(-1.0) lat_trans_compr_matrix_O3 = get_lat_trans_compr_matrix_O3( sbs.translation_permutations ) np.testing.assert_allclose(lat_trans_compr_matrix_O3.data, [0.5] * 13824) assert lat_trans_compr_matrix_O3.indices[-1] == 2726 def test_si_111_fc3(ph3_si_111_fc3: tuple[SymfcAtoms, np.ndarray, np.ndarray]): """Test fc2 and fc3 by Si-111-222 supercells and compared with ALM. This test with ALM is skipped when ALM is not installed. """ supercell, displacements, forces = ph3_si_111_fc3 basis_set_o2 = FCBasisSetO2(supercell, log_level=1).run() basis_set_o3 = FCBasisSetO3(supercell, log_level=1).run() fc_solver = FCSolverO2O3([basis_set_o2, basis_set_o3], log_level=1).solve( displacements, forces ) fc2, fc3 = fc_solver.compact_fc fc2_ref = np.loadtxt(cwd / ".." / "compact_fc_Si_111_fc3_2.xz").reshape(fc2.shape) fc3_ref = np.loadtxt(cwd / ".." / "compact_fc_Si_111_fc3_3.xz").reshape(fc3.shape) np.testing.assert_allclose(fc2_ref, fc2, atol=1e-6) np.testing.assert_allclose(fc3_ref, fc3, atol=1e-6) def test_fc_basis_set_o3_wurtzite(): """Test symmetry adapted basis sets of FCBasisSetO3.""" lattice = np.array( [ [3.786186160293827, 0, 0], [-1.893093080146913, 3.278933398271515, 0], [0, 0, 6.212678269409001], ] ) positions = np.array( [ [0.333333333333333, 0.666666666666667, 0.002126465711614], [0.666666666666667, 0.333333333333333, 0.502126465711614], [0.333333333333333, 0.666666666666667, 0.376316514288389], [0.666666666666667, 0.333333333333333, 0.876316514288389], ] ) numbers = [1, 1, 2, 2] supercell = SymfcAtoms(cell=lattice, scaled_positions=positions, numbers=numbers) sbs = FCBasisSetO3(supercell, log_level=1).run() assert sbs.basis_set.shape[0] == 40 assert sbs.basis_set.shape[1] == 18 compact_basis = sbs.compact_compression_matrix @ sbs.basis_set assert np.linalg.norm(compact_basis) ** 2 == pytest.approx(18.0) sbs = FCBasisSetO3(supercell, cutoff=3.0, log_level=1).run() assert sbs.basis_set.shape[0] == 22 assert sbs.basis_set.shape[1] == 6 compact_basis = sbs.compact_compression_matrix @ sbs.basis_set assert np.linalg.norm(compact_basis) ** 2 == pytest.approx(6.0) def test_fc_basis_set_o3_diamond(): """Test symmetry adapted basis sets of FCBasisSetO4.""" a = 5.4335600299999998 lattice = np.array([[a, 0, 0], [0, a, 0], [0, 0, a]]) positions = np.array( [ [0.875, 0.875, 0.875], [0.875, 0.375, 0.375], [0.375, 0.875, 0.375], [0.375, 0.375, 0.875], [0.125, 0.125, 0.125], [0.125, 0.625, 0.625], [0.625, 0.125, 0.625], [0.625, 0.625, 0.125], ] ) numbers = [1, 1, 1, 1, 1, 1, 1, 1] supercell = SymfcAtoms(cell=lattice, scaled_positions=positions, numbers=numbers) sbs = FCBasisSetO3(supercell, log_level=1).run() assert sbs.basis_set.shape[0] == 17 assert sbs.basis_set.shape[1] == 13 compact_basis = sbs.compact_compression_matrix @ sbs.basis_set assert np.linalg.norm(compact_basis) ** 2 == pytest.approx(3.25) sbs = FCBasisSetO3(supercell, cutoff=3.5, log_level=1).run() assert sbs.basis_set.shape[0] == 5 assert sbs.basis_set.shape[1] == 3 compact_basis = sbs.compact_compression_matrix @ sbs.basis_set assert np.linalg.norm(compact_basis) ** 2 == pytest.approx(0.75) def test_fc_basis_set_o3_wurtzite_332(cell_wurtzite_332: SymfcAtoms): """Test symmetry adapted basis sets of FCBasisSetO3.""" supercell = cell_wurtzite_332 """ sbs = FCBasisSetO3(supercell, cutoff=6.0, log_level=1).run() assert sbs.basis_set.shape[0] == 2162 assert sbs.basis_set.shape[1] == 1950 """ sbs = FCBasisSetO3(supercell, cutoff=5.0, log_level=1).run() assert sbs.basis_set.shape[0] == 698 assert sbs.basis_set.shape[1] == 569 sbs = FCBasisSetO3(supercell, cutoff=4.0, log_level=1).run() assert sbs.basis_set.shape[0] == 306 assert sbs.basis_set.shape[1] == 218 sbs = FCBasisSetO3(supercell, cutoff=3.8, log_level=1).run() assert sbs.basis_set.shape[0] == 270 assert sbs.basis_set.shape[1] == 187 sbs = FCBasisSetO3(supercell, cutoff=3.0, log_level=1).run() assert sbs.basis_set.shape[0] == 34 assert sbs.basis_set.shape[1] == 9