from io import StringIO from pathlib import Path import numpy as np import pytest from spglib import ( get_BZ_grid_points_by_rotations, get_grid_point_from_address, get_grid_points_by_rotations, get_ir_reciprocal_mesh, get_stabilized_reciprocal_mesh, get_symmetry_dataset, relocate_BZ_grid_address, ) # TODO: Move these to static data result_ir_rec_mesh = ( """ 0 0 0 0 1 1 0 0 2 2 0 0 1 -1 0 0 1 0 1 0 5 1 1 0 6 2 1 0 5 -1 1 0 2 0 2 0 6 1 2 0 10 2 2 0 6 -1 2 0 1 0 -1 0 5 1 -1 0 6 2 -1 0 5 -1 -1 0 1 0 0 1 5 1 0 1 6 2 0 1 5 -1 0 1 5 0 1 1 21 1 1 1 22 2 1 1 21 -1 1 1 6 0 2 1 22 1 2 1 26 2 2 1 22 -1 2 1 5 0 -1 1 21 1 -1 1 22 2 -1 1 21 -1 -1 1 2 0 0 2 6 1 0 2 10 2 0 2 6 -1 0 2 6 0 1 2 22 1 1 2 26 2 1 2 22 -1 1 2 10 0 2 2 26 1 2 2 42 2 2 2 26 -1 2 2 6 0 -1 2 22 1 -1 2 26 2 -1 2 22 -1 -1 2 1 0 0 -1 5 1 0 -1 6 2 0 -1 5 -1 0 -1 5 0 1 -1 21 1 1 -1 22 2 1 -1 21 -1 1 -1 6 0 2 -1 22 1 2 -1 26 2 2 -1 22 -1 2 -1 5 0 -1 -1 21 1 -1 -1 22 2 -1 -1 21 -1 -1 -1""", """ 0 0 0 0 1 1 0 0 2 2 0 0 1 -1 0 0 1 0 1 0 5 1 1 0 5 2 1 0 1 -1 1 0 2 0 2 0 5 1 2 0 2 2 2 0 5 -1 2 0 1 0 -1 0 1 1 -1 0 5 2 -1 0 5 -1 -1 0 16 0 0 1 17 1 0 1 18 2 0 1 17 -1 0 1 17 0 1 1 21 1 1 1 21 2 1 1 17 -1 1 1 18 0 2 1 21 1 2 1 18 2 2 1 21 -1 2 1 17 0 -1 1 17 1 -1 1 21 2 -1 1 21 -1 -1 1""", """ 0 0 0 0 1 1 0 0 1 -1 0 0 1 0 1 0 4 1 1 0 5 -1 1 0 1 0 -1 0 5 1 -1 0 4 -1 -1 0 1 0 0 1 4 1 0 1 5 -1 0 1 4 0 1 1 1 1 1 1 5 -1 1 1 5 0 -1 1 5 1 -1 1 5 -1 -1 1 1 0 0 -1 5 1 0 -1 4 -1 0 -1 5 0 1 -1 5 1 1 -1 5 -1 1 -1 4 0 -1 -1 5 1 -1 -1 1 -1 -1 -1""", ) result_ir_rec_mesh_distortion = ( """ 0 0 0 0 1 1 0 0 1 -1 0 0 3 0 1 0 4 1 1 0 4 -1 1 0 6 0 2 0 7 1 2 0 7 -1 2 0 3 0 -1 0 4 1 -1 0 4 -1 -1 0 3 0 0 1 4 1 0 1 4 -1 0 1 15 0 1 1 16 1 1 1 16 -1 1 1 18 0 2 1 19 1 2 1 19 -1 2 1 15 0 -1 1 16 1 -1 1 16 -1 -1 1 6 0 0 2 7 1 0 2 7 -1 0 2 18 0 1 2 19 1 1 2 19 -1 1 2 30 0 2 2 31 1 2 2 31 -1 2 2 18 0 -1 2 19 1 -1 2 19 -1 -1 2 3 0 0 -1 4 1 0 -1 4 -1 0 -1 15 0 1 -1 16 1 1 -1 16 -1 1 -1 18 0 2 -1 19 1 2 -1 19 -1 2 -1 15 0 -1 -1 16 1 -1 -1 16 -1 -1 -1""", """ 0 0 0 0 1 1 0 0 1 -1 0 0 3 0 1 0 4 1 1 0 5 -1 1 0 6 0 2 0 7 1 2 0 8 -1 2 0 6 0 -2 0 8 1 -2 0 7 -1 -2 0 3 0 -1 0 5 1 -1 0 4 -1 -1 0""", """ 0 0 0 0 1 1 0 0 1 -1 0 0 3 0 1 0 4 1 1 0 4 -1 1 0 3 0 2 0 4 1 2 0 4 -1 2 0 0 0 -1 0 1 1 -1 0 1 -1 -1 0 12 0 0 1 13 1 0 1 13 -1 0 1 15 0 1 1 16 1 1 1 16 -1 1 1 15 0 2 1 16 1 2 1 16 -1 2 1 12 0 -1 1 13 1 -1 1 13 -1 -1 1 24 0 0 2 25 1 0 2 25 -1 0 2 27 0 1 2 28 1 1 2 28 -1 1 2 27 0 2 2 28 1 2 2 28 -1 2 2 24 0 -1 2 25 1 -1 2 25 -1 -1 2 12 0 0 -1 13 1 0 -1 13 -1 0 -1 15 0 1 -1 16 1 1 -1 16 -1 1 -1 15 0 2 -1 16 1 2 -1 16 -1 2 -1 12 0 -1 -1 13 1 -1 -1 13 -1 -1 -1""", """ 0 0 0 0 1 1 0 0 2 -1 0 0 3 0 1 0 4 1 1 0 5 -1 1 0 6 0 2 0 7 1 2 0 7 -1 2 0 3 0 -2 0 5 1 -2 0 4 -1 -2 0 0 0 -1 0 2 1 -1 0 1 -1 -1 0""", ) result_ir_rec_mesh_silicon = """ 0 0 0 0 1 1 0 0 2 -1 0 0 1 0 1 0 4 1 1 0 5 -1 1 0 2 0 -1 0 5 1 -1 0 2 -1 -1 0 1 0 0 1 4 1 0 1 5 -1 0 1 4 0 1 1 13 1 1 1 4 -1 1 1 5 0 -1 1 4 1 -1 1 1 -1 -1 1 2 0 0 -1 5 1 0 -1 2 -1 0 -1 5 0 1 -1 4 1 1 -1 1 -1 1 -1 2 0 -1 -1 1 1 -1 -1 0 -1 -1 -1""" result_bz_grid_address = ( """ 0 0 0 1 0 0 2 0 0 -1 0 0 0 1 0 1 1 0 2 1 0 -1 1 0 0 2 0 1 2 0 2 2 0 -1 2 0 0 -1 0 1 -1 0 2 -1 0 -1 -1 0 0 0 1 1 0 1 2 0 1 -1 0 1 0 1 1 1 1 1 2 1 1 -1 1 1 0 2 1 1 2 1 2 2 1 -1 2 1 0 -1 1 1 -1 1 2 -1 1 -1 -1 1 0 0 2 1 0 2 2 0 2 -1 0 2 0 1 2 1 1 2 2 1 2 -1 1 2 0 2 2 1 2 2 2 2 2 -1 2 2 0 -1 2 1 -1 2 2 -1 2 -1 -1 2 0 0 -1 1 0 -1 2 0 -1 -1 0 -1 0 1 -1 1 1 -1 2 1 -1 -1 1 -1 0 2 -1 1 2 -1 2 2 -1 -1 2 -1 0 -1 -1 1 -1 -1 2 -1 -1 -1 -1 -1 -2 0 0 -2 1 0 0 -2 0 1 -2 0 2 -2 0 -2 2 0 -2 -2 0 -1 -2 0 -2 -1 0 -2 0 1 -2 1 1 0 -2 1 1 -2 1 2 -2 1 -2 2 1 -2 -2 1 -1 -2 1 -2 -1 1 0 0 -2 1 0 -2 2 0 -2 -2 0 2 -2 0 -2 -1 0 -2 0 1 -2 1 1 -2 2 1 -2 -2 1 2 -2 1 -2 -1 1 -2 0 2 -2 0 -2 2 0 -2 -2 1 2 -2 1 -2 2 1 -2 -2 2 2 -2 2 -2 2 2 -2 -2 -2 2 2 -2 2 -2 -2 -2 2 -2 -2 -2 -1 2 -2 -1 -2 2 -1 -2 -2 0 -1 -2 1 -1 -2 2 -1 -2 -2 -1 2 -2 -1 -2 -1 -1 -2 -2 0 -1 -2 1 -1 0 -2 -1 1 -2 -1 2 -2 -1 -2 2 -1 -2 -2 -1 -1 -2 -1 -2 -1 -1""", """ 0 0 0 1 0 0 2 0 0 -1 0 0 0 1 0 1 1 0 -2 1 0 -1 1 0 0 2 0 1 -2 0 2 -2 0 -1 2 0 0 -1 0 1 -1 0 2 -1 0 -1 -1 0 0 0 1 1 0 1 2 0 1 -1 0 1 0 1 1 1 1 1 -2 1 1 -1 1 1 0 2 1 1 -2 1 2 -2 1 -1 2 1 0 -1 1 1 -1 1 2 -1 1 -1 -1 1 -2 0 0 0 -2 0 -2 2 0 0 0 -1 1 0 -1 2 0 -1 -2 0 1 -2 0 -1 -1 0 -1 0 1 -1 1 1 -1 -2 1 -1 -1 1 -1 0 2 -1 0 -2 1 0 -2 -1 1 -2 -1 2 -2 -1 -2 2 1 -2 2 -1 -1 2 -1 0 -1 -1 1 -1 -1 2 -1 -1 -1 -1 -1""", """ 0 0 0 1 0 0 -1 0 0 0 1 0 1 1 0 -1 1 0 0 -1 0 1 -1 0 -1 -1 0 0 0 1 1 0 1 -1 0 1 0 1 1 1 1 1 2 1 1 0 -1 1 1 2 1 -1 -1 -2 0 0 -1 1 0 -1 -1 0 -1 0 1 -1 1 1 2 -1 -2 -1 0 -1 -1 -2 -1 -1 -1 -1 -1""", ) result_bz_map = ( """ 0 1 2 -1 -1 -1 64 3 4 5 6 -1 -1 -1 65 7 8 9 10 -1 -1 -1 69 11 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 66 67 68 -1 -1 -1 70 71 12 13 14 -1 -1 -1 72 15 16 17 18 -1 -1 -1 73 19 20 21 22 -1 -1 -1 74 23 24 25 26 -1 -1 -1 78 27 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 75 76 77 -1 -1 -1 79 80 28 29 30 -1 -1 -1 81 31 32 33 34 -1 -1 -1 85 35 36 37 38 -1 -1 -1 91 39 40 41 42 -1 -1 -1 103 43 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 95 98 101 -1 -1 -1 105 108 44 45 46 -1 -1 -1 113 47 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 82 83 84 -1 -1 -1 86 87 88 89 90 -1 -1 -1 92 93 94 97 100 -1 -1 -1 104 107 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 96 99 102 -1 -1 -1 106 109 110 111 112 -1 -1 -1 114 115 48 49 50 -1 -1 -1 116 51 52 53 54 -1 -1 -1 117 55 56 57 58 -1 -1 -1 121 59 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 118 119 120 -1 -1 -1 122 123 60 61 62 -1 -1 -1 124 63""", """ 0 1 2 -1 -1 -1 32 3 4 5 -1 -1 -1 -1 6 7 8 -1 -1 -1 -1 -1 34 11 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 33 9 10 -1 -1 -1 -1 -1 12 13 14 -1 -1 -1 -1 15 16 17 18 -1 -1 -1 38 19 20 21 -1 -1 -1 -1 22 23 24 -1 -1 -1 -1 -1 50 27 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 46 25 26 -1 -1 -1 -1 -1 28 29 30 -1 -1 -1 -1 31 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 35 36 37 -1 -1 -1 39 40 41 42 -1 -1 -1 -1 43 44 45 -1 -1 -1 -1 -1 51 52 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 47 48 49 -1 -1 -1 -1 -1 53 54 55 -1 -1 -1 -1 56""", """ 0 1 -1 -1 -1 2 3 4 -1 -1 -1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 6 7 -1 -1 -1 8 9 10 -1 -1 -1 11 12 13 14 -1 -1 -1 -1 16 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 15 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 22 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 17 18 19 -1 -1 -1 20 21 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 23 24 -1 -1 -1 25 26""", ) class TestReciprocalMesh: @pytest.fixture def mesh_data(self, get_crystal_data): identity = np.eye(3, dtype="intc") # TODO: organize this better si_prim_file = Path(__file__).parent / "si_prim.yaml" crystal_data_and_mesh = [ (get_crystal_data("cubic/unitcell_225"), [4, 4, 4]), (get_crystal_data("hexagonal/unitcell_186"), [4, 4, 2]), (get_crystal_data(si_prim_file), [3, 3, 3]), ] ret_data = { "meshes": [], "cells": [], "rotations": [], "grid_addresses": [], } for i, (crystal_data, mesh) in enumerate(crystal_data_and_mesh): ret_data["meshes"].append(mesh) ret_data["cells"].append(crystal_data.cell) dataset = get_symmetry_dataset(crystal_data.cell) ret_data["rotations"].append(dataset.rotations) _, ga = get_stabilized_reciprocal_mesh( mesh, [ identity, ], ) ret_data["grid_addresses"].append(ga) return ret_data def tearDown(self): pass def test_get_ir_reciprocal_mesh(self, mesh_data): for i in range(len(mesh_data["cells"])): ir_rec_mesh = get_ir_reciprocal_mesh( mesh_data["meshes"][i], mesh_data["cells"][i], is_dense=False, ) (mapping_table, grid_address) = ir_rec_mesh # for gp, ga in zip(mapping_table, grid_address): # print("%4d %3d %3d %3d" % (gp, ga[0], ga[1], ga[2])) # print("") data = np.loadtxt(StringIO(result_ir_rec_mesh[i]), dtype="intc") np.testing.assert_equal(data[:, 0], mapping_table) np.testing.assert_equal(data[:, 1:4], grid_address) ir_rec_mesh = get_ir_reciprocal_mesh( mesh_data["meshes"][i], mesh_data["cells"][i], is_dense=True, ) (mapping_table, grid_address) = ir_rec_mesh np.testing.assert_equal(data[:, 0], mapping_table) np.testing.assert_equal(data[:, 1:4], grid_address) def test_get_ir_reciprocal_mesh_distortion(self, mesh_data): j = 0 for is_shift in ([0, 0, 0], [0, 1, 0]): for i, mesh in enumerate(([3, 4, 4], [3, 5, 1])): ir_rec_mesh = get_ir_reciprocal_mesh( mesh, mesh_data["cells"][i], is_shift=is_shift, is_dense=False, ) (mapping_table, grid_address) = ir_rec_mesh # for gp, ga in zip(mapping_table, grid_address): # print("%4d %3d %3d %3d" % (gp, ga[0], ga[1], ga[2])) # print("") data = np.loadtxt( StringIO(result_ir_rec_mesh_distortion[j]), dtype="intc", ) np.testing.assert_equal(data[:, 0], mapping_table) np.testing.assert_equal(data[:, 1:4], grid_address) ir_rec_mesh = get_ir_reciprocal_mesh( mesh, mesh_data["cells"][i], is_shift=is_shift, is_dense=True, ) (mapping_table, grid_address) = ir_rec_mesh np.testing.assert_equal(data[:, 0], mapping_table) np.testing.assert_equal(data[:, 1:4], grid_address) j += 1 def test_get_ir_reciprocal_mesh_Si_shift_111(self, mesh_data): ir_rec_mesh = get_ir_reciprocal_mesh( [3, 3, 3], mesh_data["cells"][2], is_shift=[1, 1, 1], is_dense=False, ) (mapping_table, grid_address) = ir_rec_mesh # for gp, ga in zip(mapping_table, grid_address): # print("%4d %3d %3d %3d" % (gp, ga[0], ga[1], ga[2])) # print("") data = np.loadtxt(StringIO(result_ir_rec_mesh_silicon), dtype="intc") np.testing.assert_equal(data[:, 0], mapping_table) np.testing.assert_equal(data[:, 1:4], grid_address) ir_rec_mesh = get_ir_reciprocal_mesh( [3, 3, 3], mesh_data["cells"][2], is_shift=[1, 1, 1], is_dense=True, ) (mapping_table, grid_address) = ir_rec_mesh np.testing.assert_equal(data[:, 0], mapping_table) np.testing.assert_equal(data[:, 1:4], grid_address) def test_get_stabilized_reciprocal_mesh(self, mesh_data): for i in range(len(mesh_data["cells"])): ir_rec_mesh = get_stabilized_reciprocal_mesh( mesh_data["meshes"][i], mesh_data["rotations"][i], is_dense=False, ) (mapping_table, grid_address) = ir_rec_mesh data = np.loadtxt(StringIO(result_ir_rec_mesh[i]), dtype="intc") np.testing.assert_equal(data[:, 0], mapping_table) np.testing.assert_equal(data[:, 1:4], grid_address) ir_rec_mesh = get_stabilized_reciprocal_mesh( mesh_data["meshes"][i], mesh_data["rotations"][i], is_dense=True, ) (mapping_table, grid_address) = ir_rec_mesh np.testing.assert_equal(data[:, 0], mapping_table) np.testing.assert_equal(data[:, 1:4], grid_address) def test_relocate_BZ_grid_address(self, mesh_data): for i, (cell, mesh, grid_address) in enumerate( zip(mesh_data["cells"], mesh_data["meshes"], mesh_data["grid_addresses"]), ): reclat = np.linalg.inv(cell[0]) bz_grid_address, bz_map = relocate_BZ_grid_address( grid_address, mesh, reclat, is_dense=False, ) # print(i) # for j in range(len(bz_map) // 10): # print(("%3d " * 10) % tuple(bz_map[j * 10: (j + 1) * 10])) # n = len(bz_map) % 10 # print(("%3d " * n) % tuple(bz_map[-n:])) # print("") # for adrs in bz_grid_address: # print("%3d %3d %3d" % tuple(adrs)) # print("") data_adrs = np.loadtxt(StringIO(result_bz_grid_address[i]), dtype="intc") np.testing.assert_equal(data_adrs, bz_grid_address) data_map = np.array([int(i) for i in result_bz_map[i].split()]) data_map[data_map == -1] = np.prod(mesh) * 8 np.testing.assert_equal(data_map, bz_map) bz_grid_address, bz_map = relocate_BZ_grid_address( grid_address, mesh, reclat, is_dense=True, ) np.testing.assert_equal(data_adrs, bz_grid_address) np.testing.assert_equal(data_map, bz_map) def test_get_grid_points_and_bz_grid_points_by_rotations(self, mesh_data): # fmt: off data = [[21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31], [21, 30, 25, 31, 22, 27, 21, 30, 25, 31, 22, 27], [13, 3, 18, 1, 2, 26, 6, 9, 13, 3, 18, 1, 2, 26, 6, 9, 13, 3, 18, 1, 2, 26, 6, 9, 26, 6, 9, 2, 1, 13, 3, 18, 26, 6, 9, 2, 1, 13, 3, 18, 26, 6, 9, 2, 1, 13, 3, 18]] data_bz = [[21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31, 21, 63, 29, 55, 31, 53, 23, 61, 61, 23, 63, 21, 55, 29, 53, 31], [21, 30, 25, 31, 22, 27, 21, 30, 25, 31, 22, 27], [13, 3, 18, 1, 2, 26, 6, 9, 13, 3, 18, 1, 2, 26, 6, 9, 13, 3, 18, 1, 2, 26, 6, 9, 26, 6, 9, 2, 1, 13, 3, 18, 26, 6, 9, 2, 1, 13, 3, 18, 26, 6, 9, 2, 1, 13, 3, 18]] # fmt: on for i, (cell, mesh, grid_address, rotations) in enumerate( zip( mesh_data["cells"], mesh_data["meshes"], mesh_data["grid_addresses"], mesh_data["rotations"], ), ): rec_rots = [r.T for r in rotations] gps = get_grid_points_by_rotations( [1, 1, 1], rec_rots, mesh, is_dense=False, ) # The order of numbers of data[i] can change when the order # of rotations changes. But frequencies should not change. # for n in np.unique(data[i]): # print(n, (data[i] == n).sum()) # for n in np.unique(gps): # print(n, (gps == n).sum()) print(i) print(", ".join(["%d" % g for g in gps])) np.testing.assert_equal(data[i], gps) gps = get_grid_points_by_rotations([1, 1, 1], rec_rots, mesh, is_dense=True) np.testing.assert_equal(data[i], gps) bz_grid_address, bz_map = relocate_BZ_grid_address( grid_address, mesh, np.linalg.inv(cell[0]), ) bz_gps = get_BZ_grid_points_by_rotations( [1, 1, 1], rec_rots, mesh, bz_map, is_dense=False, ) print(i) print(", ".join(["%d" % g for g in bz_gps])) np.testing.assert_equal(data_bz[i], bz_gps) diff_address = bz_grid_address[: len(grid_address)] - grid_address np.testing.assert_equal(diff_address % mesh, 0) bz_gps = get_BZ_grid_points_by_rotations( [1, 1, 1], rec_rots, mesh, bz_map, is_dense=True, ) np.testing.assert_equal(data_bz[i], bz_gps) def test_get_grid_point_from_address(self): mesh = (5, 5, 5) # fmt: off adrs_ref = [0, 25, 50, 75, 100, 5, 30, 55, 80, 105, 10, 35, 60, 85, 110, 15, 40, 65, 90, 115, 20, 45, 70, 95, 120, 1, 26, 51, 76, 101, 6, 31, 56, 81, 106, 11, 36, 61, 86, 111, 16, 41, 66, 91, 116, 21, 46, 71, 96, 121, 2, 27, 52, 77, 102, 7, 32, 57, 82, 107, 12, 37, 62, 87, 112, 17, 42, 67, 92, 117, 22, 47, 72, 97, 122, 3, 28, 53, 78, 103, 8, 33, 58, 83, 108, 13, 38, 63, 88, 113, 18, 43, 68, 93, 118, 23, 48, 73, 98, 123, 4, 29, 54, 79, 104, 9, 34, 59, 84, 109, 14, 39, 64, 89, 114, 19, 44, 69, 94, 119, 24, 49, 74, 99, 124] # fmt: on adrs = [ get_grid_point_from_address([i, j, k], mesh) for i, j, k in list(np.ndindex(mesh)) ] np.testing.assert_equal(adrs_ref, adrs)