mirror of https://github.com/phonopy/phono3py.git
Add C gridsys test_gridsys_get_triplets_at_q_wurtzite
This commit is contained in:
Atsushi Togo
parent
ece7d519a4
commit
b326e5867a
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@ -37,8 +37,8 @@ const long rutile112_symmetry_operations[32][3][3] = {
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{{-1, 0, 0}, {0, 1, 0}, {0, 0, -1}}, {{1, 0, 0}, {0, -1, 0}, {0, 0, 1}},
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{{0, 1, 0}, {1, 0, 0}, {0, 0, -1}}, {{0, -1, 0}, {-1, 0, 0}, {0, 0, 1}}};
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// Point group operations of zincblende {R^T} (with time reversal)
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const long zincblende_rec_rotations_with_time_reversal[24][3][3] = {
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// Point group operations of wurtzite {R^T} (with time reversal)
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const long wurtzite_rec_rotations_with_time_reversal[24][3][3] = {
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{{1, 0, 0}, {0, 1, 0}, {0, 0, 1}}, {{1, 1, 0}, {-1, 0, 0}, {0, 0, 1}},
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{{0, 1, 0}, {-1, -1, 0}, {0, 0, 1}}, {{-1, 0, 0}, {0, -1, 0}, {0, 0, 1}},
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{{-1, -1, 0}, {1, 0, 0}, {0, 0, 1}}, {{0, -1, 0}, {1, 1, 0}, {0, 0, 1}},
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@ -52,8 +52,8 @@ const long zincblende_rec_rotations_with_time_reversal[24][3][3] = {
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{{-1, 0, 0}, {1, 1, 0}, {0, 0, -1}}, {{0, 1, 0}, {1, 0, 0}, {0, 0, -1}},
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{{1, 1, 0}, {0, -1, 0}, {0, 0, -1}}, {{1, 0, 0}, {-1, -1, 0}, {0, 0, -1}}};
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// Point group operations of zincblende {R^T} (without time reversal)
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const long zincblende_rec_rotations_without_time_reversal[12][3][3] = {
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// Point group operations of wurtzite {R^T} (without time reversal)
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const long wurtzite_rec_rotations_without_time_reversal[12][3][3] = {
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{{1, 0, 0}, {0, 1, 0}, {0, 0, 1}}, {{1, 1, 0}, {-1, 0, 0}, {0, 0, 1}},
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{{0, 1, 0}, {-1, -1, 0}, {0, 0, 1}}, {{-1, 0, 0}, {0, -1, 0}, {0, 0, 1}},
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{{-1, -1, 0}, {1, 0, 0}, {0, 0, 1}}, {{0, -1, 0}, {1, 1, 0}, {0, 0, 1}},
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@ -61,8 +61,8 @@ const long zincblende_rec_rotations_without_time_reversal[12][3][3] = {
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{{1, 0, 0}, {-1, -1, 0}, {0, 0, 1}}, {{0, -1, 0}, {-1, 0, 0}, {0, 0, 1}},
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{{-1, -1, 0}, {0, 1, 0}, {0, 0, 1}}, {{-1, 0, 0}, {1, 1, 0}, {0, 0, 1}}};
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// Symmetry operations of zincblende 1x1x2 {R}
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const long zincblende112_symmetry_operations[24][3][3] = {
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// Symmetry operations of wurtzite 1x1x2 {R}
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const long wurtzite112_symmetry_operations[24][3][3] = {
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{{1, 0, 0}, {0, 1, 0}, {0, 0, 1}}, {{1, -1, 0}, {1, 0, 0}, {0, 0, 1}},
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{{0, -1, 0}, {1, -1, 0}, {0, 0, 1}}, {{-1, 0, 0}, {0, -1, 0}, {0, 0, 1}},
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{{-1, 1, 0}, {-1, 0, 0}, {0, 0, 1}}, {{0, 1, 0}, {-1, 1, 0}, {0, 0, 1}},
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@ -325,25 +325,25 @@ TEST(test_gridsys, test_gridsys_get_reciprocal_point_group_rutile) {
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}
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/**
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* @brief gridsys_get_reciprocal_point_group with zincblende symmetry
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* @brief gridsys_get_reciprocal_point_group with wurtzite symmetry
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* Return {R^T} of crystallographic point group {R} with and without time
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* reversal symmetry.
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*/
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TEST(test_gridsys, test_gridsys_get_reciprocal_point_group_zincblende) {
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TEST(test_gridsys, test_gridsys_get_reciprocal_point_group_wurtzite) {
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long i, j, k, num_R;
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long rec_rotations[48][3][3];
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long is_found;
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// Without time reversal symmetry.
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num_R = gridsys_get_reciprocal_point_group(
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rec_rotations, zincblende112_symmetry_operations, 24, 0);
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rec_rotations, wurtzite112_symmetry_operations, 24, 0);
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ASSERT_EQ(12, num_R);
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for (i = 0; i < 12; i++) {
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is_found = 0;
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for (j = 0; j < 12; j++) {
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if (lagmat_check_identity_matrix_l3(
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rec_rotations[i],
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zincblende_rec_rotations_without_time_reversal[j])) {
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wurtzite_rec_rotations_without_time_reversal[j])) {
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is_found = 1;
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break;
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}
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@ -353,14 +353,14 @@ TEST(test_gridsys, test_gridsys_get_reciprocal_point_group_zincblende) {
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// With time reversal symmetry.
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num_R = gridsys_get_reciprocal_point_group(
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rec_rotations, zincblende112_symmetry_operations, 24, 1);
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rec_rotations, wurtzite112_symmetry_operations, 24, 1);
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ASSERT_EQ(24, num_R);
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for (i = 0; i < 24; i++) {
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is_found = 0;
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for (j = 0; j < 24; j++) {
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if (lagmat_check_identity_matrix_l3(
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rec_rotations[i],
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zincblende_rec_rotations_with_time_reversal[j])) {
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wurtzite_rec_rotations_with_time_reversal[j])) {
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is_found = 1;
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break;
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}
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@ -594,7 +594,7 @@ TEST(test_gridsys, test_gridsys_get_ir_grid_map_wurtzite) {
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for (i = 0; i < 2; i++) {
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gridsys_get_ir_grid_map(ir_grid_map,
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zincblende_rec_rotations_with_time_reversal, 24,
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wurtzite_rec_rotations_with_time_reversal, 24,
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D_diag, PS[i]);
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for (j = 0; j < n; j++) {
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ASSERT_EQ(ref_ir_grid_maps[i][j], ir_grid_map[j]);
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@ -761,7 +761,7 @@ TEST(test_gridsys, test_gridsys_get_bz_grid_addresses_wurtzite1) {
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* @details Niggli reduction doesn't change (swap) basis vectors.
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* Return BZ grid addresses
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*/
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TEST(test_gridsys, test_gridsys_get_bz_grid_addresses_zincblende2) {
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TEST(test_gridsys, test_gridsys_get_bz_grid_addresses_wurtzite2) {
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long ref_bz_addresses[155][3] = {
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{0, 0, 0}, {0, 1, 0}, {0, 2, 0}, {0, -2, 0},
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{0, -1, 0}, {0, 0, 1}, {0, 1, 1}, {0, 2, 1},
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@ -847,3 +847,54 @@ TEST(test_gridsys, test_gridsys_get_bz_grid_addresses_zincblende2) {
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ASSERT_EQ(ref_bzg2grg[i], bzg2grg[i]);
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}
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}
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/**
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* @brief gridsys_get_triplets_at_q by wurtzite rotations
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* @details Four patterns, is_time_reversal x swappable, are tested.
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*/
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TEST(test_gridsys, test_gridsys_get_triplets_at_q_wurtzite) {
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long D_diag[3] = {3, 3, 4};
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long grid_point = 1;
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long map_triplets[36], map_q[36];
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long i, j, k, num_triplets;
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long ref_num_triplets[2][2] = {{12, 18}, {14, 24}};
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long is_time_reversal[2] = {1, 0};
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long swappable[2] = {1, 0};
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long count = 0;
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long ref_map_triplets[4][36] = {
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{0, 1, 0, 3, 3, 5, 5, 3, 3, 9, 10, 9, 12, 12, 14, 14, 12, 12,
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18, 19, 18, 21, 21, 23, 23, 21, 21, 9, 10, 9, 12, 12, 14, 14, 12, 12},
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{0, 1, 2, 3, 4, 5, 5, 3, 4, 9, 10, 11, 12, 13, 14, 14, 12, 13,
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18, 19, 20, 21, 22, 23, 23, 21, 22, 9, 10, 11, 12, 13, 14, 14, 12, 13},
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{0, 1, 0, 3, 3, 5, 5, 3, 3, 9, 10, 11,
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12, 13, 14, 14, 12, 13, 18, 19, 18, 21, 21, 23,
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23, 21, 21, 11, 10, 9, 13, 12, 14, 14, 13, 12},
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{0, 1, 2, 3, 4, 5, 5, 3, 4, 9, 10, 11,
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12, 13, 14, 14, 12, 13, 18, 19, 20, 21, 22, 23,
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23, 21, 22, 27, 28, 29, 30, 31, 32, 32, 30, 31}};
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long ref_map_q[4][36] = {
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{0, 1, 2, 3, 4, 5, 5, 3, 4, 9, 10, 11, 12, 13, 14, 14, 12, 13,
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18, 19, 20, 21, 22, 23, 23, 21, 22, 9, 10, 11, 12, 13, 14, 14, 12, 13},
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{0, 1, 2, 3, 4, 5, 5, 3, 4, 9, 10, 11, 12, 13, 14, 14, 12, 13,
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18, 19, 20, 21, 22, 23, 23, 21, 22, 9, 10, 11, 12, 13, 14, 14, 12, 13},
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{0, 1, 2, 3, 4, 5, 5, 3, 4, 9, 10, 11,
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12, 13, 14, 14, 12, 13, 18, 19, 20, 21, 22, 23,
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23, 21, 22, 27, 28, 29, 30, 31, 32, 32, 30, 31},
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{0, 1, 2, 3, 4, 5, 5, 3, 4, 9, 10, 11,
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12, 13, 14, 14, 12, 13, 18, 19, 20, 21, 22, 23,
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23, 21, 22, 27, 28, 29, 30, 31, 32, 32, 30, 31}};
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for (i = 0; i < 2; i++) {
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for (j = 0; j < 2; j++) {
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num_triplets = gridsys_get_triplets_at_q(
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map_triplets, map_q, grid_point, D_diag, is_time_reversal[i],
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12, wurtzite_rec_rotations_without_time_reversal, swappable[j]);
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ASSERT_EQ(ref_num_triplets[i][j], num_triplets);
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for (k = 0; k < 36; k++) {
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ASSERT_EQ(ref_map_triplets[count][k], map_triplets[k]);
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ASSERT_EQ(ref_map_q[count][k], map_q[k]);
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}
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count++;
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}
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}
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}
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@ -238,12 +238,11 @@ def _get_triplets_reciprocal_mesh_at_q(
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fixed_grid_number : int
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Grid point of q0
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D_diag : array_like
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Diagonal part of the diagonal matrix by SNF.
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shape=(3,), dtype='int_'
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Diagonal part of the diagonal matrix by SNF. shape=(3,), dtype='int_'
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rec_rotations : array_like
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Rotation matrices in reciprocal space, where the rotation matrix
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R is defined like q'=Rq.
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shape=(n_rot, 3, 3), dtype='int_'
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Rotation matrices in reciprocal space, where the rotation matrix R is
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defined like q'=Rq. Time reversal symmetry is taken care of by
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is_time_reversal. shape=(n_rot, 3, 3), dtype='int_'
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is_time_reversal : bool
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Inversion symemtry is added if it doesn't exist.
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swappable : bool
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@ -252,14 +251,12 @@ def _get_triplets_reciprocal_mesh_at_q(
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Returns
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-------
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map_triplets : ndarray or None
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Mapping table of all triplets to symmetrically
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independent tripelts. More precisely, this gives a list of
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index mapping from all q-points to independent q' of
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q+q'+q''=G. Considering q' is enough because q is fixed and
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q''=G-q-q' where G is automatically determined to choose
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Mapping table of all triplets to symmetrically independent tripelts.
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More precisely, this gives a list of index mapping from all q-points to
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independent q' of q+q'+q''=G. Considering q' is enough because q is
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fixed and q''=G-q-q' where G is automatically determined to choose
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smallest |G| without considering BZ surface (see docstring of
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_get_BZ_triplets_at_q.)
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shape=(prod(mesh),), dtype='int_'
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_get_BZ_triplets_at_q.) shape=(prod(mesh),), dtype='int_'
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map_q : ndarray
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Irreducible q-points stabilized by q-point of specified grid_point.
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shape=(prod(mesh),), dtype='int_'
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@ -270,7 +267,7 @@ def _get_triplets_reciprocal_mesh_at_q(
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map_triplets = np.zeros(np.prod(D_diag), dtype="int_")
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map_q = np.zeros(np.prod(D_diag), dtype="int_")
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phono3c.triplets_reciprocal_mesh_at_q(
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num_triplets = phono3c.triplets_reciprocal_mesh_at_q(
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map_triplets,
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map_q,
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fixed_grid_number,
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@ -279,6 +276,7 @@ def _get_triplets_reciprocal_mesh_at_q(
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np.array(rec_rotations, dtype="int_", order="C"),
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swappable * 1,
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)
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assert num_triplets == len(np.unique(map_triplets))
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return map_triplets, map_q
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@ -1,7 +1,13 @@
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"""Test for triplets.py."""
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import numpy as np
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import pytest
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from phonopy.structure.atoms import PhonopyAtoms
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from phonopy.structure.symmetry import Symmetry
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from phono3py.phonon3.triplets import get_triplets_at_q
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from phono3py.phonon3.triplets import (
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_get_triplets_reciprocal_mesh_at_q,
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get_triplets_at_q,
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)
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from phono3py.phonon.grid import BZGrid, get_grid_point_from_address
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@ -159,3 +165,335 @@ def _show_triplets_info(
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gadrs = bz_grid.addresses[tp].sum(axis=0) / mesh
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d = np.sqrt(np.linalg.norm(np.dot(reclat, gadrs)))
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print(tp, "[", bztp[0], bztp[1], bztp[2], "]", multis, bztp.sum(axis=0), d)
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@pytest.mark.parametrize(
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"params",
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[(True, True, 0), (False, True, 1), (True, False, 2), (False, False, 3)],
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)
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def test_get_triplets_reciprocal_mesh_at_q(aln_cell: PhonopyAtoms, params):
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"""Test _get_triplets_reciprocal_mesh_at_q using AlN."""
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symmetry = Symmetry(aln_cell)
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grid_point = 1
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D_diag = [3, 3, 4]
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ref_map_triplets = [
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[
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0,
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1,
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0,
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3,
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3,
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5,
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5,
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3,
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3,
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9,
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10,
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9,
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12,
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12,
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14,
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14,
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12,
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12,
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18,
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19,
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18,
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21,
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21,
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23,
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23,
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21,
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21,
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9,
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10,
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9,
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12,
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12,
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14,
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14,
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12,
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12,
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],
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[
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0,
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1,
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2,
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3,
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4,
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5,
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5,
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3,
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4,
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9,
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10,
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11,
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12,
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13,
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14,
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14,
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12,
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13,
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18,
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19,
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20,
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21,
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22,
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23,
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23,
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21,
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22,
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9,
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10,
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11,
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12,
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13,
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14,
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14,
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12,
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13,
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],
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[
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0,
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1,
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0,
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3,
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3,
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5,
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5,
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3,
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3,
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9,
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10,
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11,
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12,
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13,
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14,
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14,
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12,
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13,
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18,
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19,
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18,
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21,
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21,
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23,
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23,
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21,
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21,
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11,
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10,
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9,
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13,
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12,
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14,
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14,
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13,
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12,
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],
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[
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0,
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1,
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2,
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3,
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4,
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5,
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5,
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3,
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4,
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9,
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10,
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11,
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12,
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13,
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14,
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14,
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12,
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13,
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18,
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19,
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20,
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21,
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22,
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23,
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23,
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21,
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22,
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27,
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28,
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29,
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30,
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31,
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32,
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32,
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30,
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31,
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],
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]
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ref_map_q = [
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[
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0,
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1,
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2,
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3,
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4,
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5,
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5,
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3,
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4,
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9,
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10,
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11,
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12,
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13,
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14,
|
||||
14,
|
||||
12,
|
||||
13,
|
||||
18,
|
||||
19,
|
||||
20,
|
||||
21,
|
||||
22,
|
||||
23,
|
||||
23,
|
||||
21,
|
||||
22,
|
||||
9,
|
||||
10,
|
||||
11,
|
||||
12,
|
||||
13,
|
||||
14,
|
||||
14,
|
||||
12,
|
||||
13,
|
||||
],
|
||||
[
|
||||
0,
|
||||
1,
|
||||
2,
|
||||
3,
|
||||
4,
|
||||
5,
|
||||
5,
|
||||
3,
|
||||
4,
|
||||
9,
|
||||
10,
|
||||
11,
|
||||
12,
|
||||
13,
|
||||
14,
|
||||
14,
|
||||
12,
|
||||
13,
|
||||
18,
|
||||
19,
|
||||
20,
|
||||
21,
|
||||
22,
|
||||
23,
|
||||
23,
|
||||
21,
|
||||
22,
|
||||
9,
|
||||
10,
|
||||
11,
|
||||
12,
|
||||
13,
|
||||
14,
|
||||
14,
|
||||
12,
|
||||
13,
|
||||
],
|
||||
[
|
||||
0,
|
||||
1,
|
||||
2,
|
||||
3,
|
||||
4,
|
||||
5,
|
||||
5,
|
||||
3,
|
||||
4,
|
||||
9,
|
||||
10,
|
||||
11,
|
||||
12,
|
||||
13,
|
||||
14,
|
||||
14,
|
||||
12,
|
||||
13,
|
||||
18,
|
||||
19,
|
||||
20,
|
||||
21,
|
||||
22,
|
||||
23,
|
||||
23,
|
||||
21,
|
||||
22,
|
||||
27,
|
||||
28,
|
||||
29,
|
||||
30,
|
||||
31,
|
||||
32,
|
||||
32,
|
||||
30,
|
||||
31,
|
||||
],
|
||||
[
|
||||
0,
|
||||
1,
|
||||
2,
|
||||
3,
|
||||
4,
|
||||
5,
|
||||
5,
|
||||
3,
|
||||
4,
|
||||
9,
|
||||
10,
|
||||
11,
|
||||
12,
|
||||
13,
|
||||
14,
|
||||
14,
|
||||
12,
|
||||
13,
|
||||
18,
|
||||
19,
|
||||
20,
|
||||
21,
|
||||
22,
|
||||
23,
|
||||
23,
|
||||
21,
|
||||
22,
|
||||
27,
|
||||
28,
|
||||
29,
|
||||
30,
|
||||
31,
|
||||
32,
|
||||
32,
|
||||
30,
|
||||
31,
|
||||
],
|
||||
]
|
||||
rec_rotations = [r.T for r in symmetry.pointgroup_operations]
|
||||
map_triplets, map_q = _get_triplets_reciprocal_mesh_at_q(
|
||||
grid_point,
|
||||
D_diag,
|
||||
rec_rotations,
|
||||
is_time_reversal=params[1],
|
||||
swappable=params[0],
|
||||
)
|
||||
print(",".join(["%d" % x for x in map_triplets]))
|
||||
print(",".join(["%d" % x for x in map_q]))
|
||||
print(len(np.unique(map_triplets)))
|
||||
np.testing.assert_equal(ref_map_triplets[params[2]], map_triplets)
|
||||
np.testing.assert_equal(ref_map_q[params[2]], map_q)
|
||||
|
|
|
|||
Loading…
Reference in New Issue