mirror of https://github.com/phonopy/phono3py.git
Write C gridsys test_gridsys_get_BZ_triplets_at_q_wurtzite_force_SNF
This commit is contained in:
Atsushi Togo
parent
3f29c73c7f
commit
724427f255
17
c/gridsys.h
17
c/gridsys.h
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@ -233,6 +233,23 @@ long gridsys_get_bz_grid_addresses(long (*bz_grid_addresses)[3], long *bz_map,
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const long Q[3][3], const long PS[3],
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const double rec_lattice[3][3],
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const long type);
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/**
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* @brief Find independent q' of (q, q', q'') with given q.
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*
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* @param map_triplets Mapping table from all grid points to grid points of
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* independent q'
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* @param map_q Mapping table from all grid points to grid point indices of
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* irreducible q-points under the stabilizer subgroup of q
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* @param grid_point Grid point of q
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* @param D_diag Diagonal elements of diagnoal matrix D of Smith normal form
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* @param is_time_reversal With (1) or without (0) time reversal symmetry
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* @param num_rot Number of rotation matrices
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* @param rec_rotations Transformed rotation matrices in reciprocal space
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* @param swappable With (1) or without (0) permutation symmetry between q' and
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* q''
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* @return long Number of unique element of map_triplets
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*/
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long gridsys_get_triplets_at_q(long *map_triplets, long *map_q,
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const long grid_point, const long D_diag[3],
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const long is_time_reversal, const long num_rot,
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@ -4,6 +4,7 @@ extern "C" {
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#include <math.h>
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#include "gridsys.h"
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#include "lagrid.h"
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#include "utils.h"
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}
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@ -981,6 +982,8 @@ TEST(test_gridsys, test_gridsys_get_triplets_at_q_AgNO2) {
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* @brief gridsys_get_triplets_at_q by wurtzite rotations with and without
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* force_SNF (i.e., transformed or not transformed rotations)
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* @details Four patterns, is_time_reversal x swappable, are tested.
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* The lattices generated with and without force_SNF are the same.
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* Therefore numbers of unique triplets should agree, which is this test.
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*/
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TEST(test_gridsys, test_gridsys_get_triplets_at_q_wurtzite_force_SNF) {
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long D_diag[2][3] = {{1, 5, 15}, {5, 5, 3}};
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@ -1025,3 +1028,66 @@ TEST(test_gridsys, test_gridsys_get_triplets_at_q_wurtzite_force_SNF) {
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}
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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 with and without
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* force_SNF (i.e., transformed or not transformed rotations)
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* @details Four patterns, is_time_reversal x swappable, are tested.
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* The lattices generated with and without force_SNF are the same.
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* Therefore numbers of unique triplets should agree, which is this test.
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*/
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TEST(test_gridsys, test_gridsys_get_BZ_triplets_at_q_wurtzite_force_SNF) {
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long D_diag[2][3] = {{1, 5, 15}, {5, 5, 3}};
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long PS[3] = {0, 0, 0};
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long Q[2][3][3] = {{{-1, 0, -6}, {0, -1, 0}, {-1, 0, -5}},
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{{1, 0, 0}, {0, 1, 0}, {0, 0, 1}}};
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double rec_lattice[3][3] = {{0.3214400514304082, 0.0, 0.0},
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{0.1855835002216734, 0.3711670004433468, 0.0},
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{0.0, 0.0, 0.20088388911209323}};
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long grid_point = 1;
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long map_triplets[75], map_q[75];
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long i, j, k, ll, num_triplets_1, num_triplets_2, bz_size;
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long ref_unique_elems[4][2] = {{18, 30}, {24, 45}, {30, 30}, {45, 45}};
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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 rec_rotations[2][12][3][3];
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long triplets[75][3];
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long bz_grid_addresses[108][3];
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long bz_map[75];
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long bzg2grg[108];
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for (i = 0; i < 2; i++) {
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for (j = 0; j < 12; j++) {
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for (k = 0; k < 3; k++) {
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for (ll = 0; ll < 3; ll++) {
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if (i == 0) {
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rec_rotations[i][j][k][ll] =
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wurtzite_tilde_rec_rotations_without_time_reversal
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[j][k][ll];
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} else {
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rec_rotations[i][j][k][ll] =
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wurtzite_rec_rotations_without_time_reversal[j][k]
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[ll];
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}
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}
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}
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}
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}
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for (i = 0; i < 2; i++) { // force_SNF True or False
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bz_size =
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gridsys_get_bz_grid_addresses(bz_grid_addresses, bz_map, bzg2grg,
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D_diag[i], Q[i], PS, rec_lattice, 2);
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for (j = 0; j < 2; j++) { // swappable
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for (k = 0; k < 2; k++) { // is_time_reversal
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num_triplets_1 = gridsys_get_triplets_at_q(
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map_triplets, map_q, grid_point, D_diag[i],
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is_time_reversal[k], 12, rec_rotations[i], swappable[j]);
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num_triplets_2 = gridsys_get_BZ_triplets_at_q(
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triplets, grid_point, bz_grid_addresses, bz_map,
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map_triplets, 75, D_diag[i], Q[i], 2);
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ASSERT_EQ(num_triplets_1, num_triplets_2);
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}
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}
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}
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}
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@ -3,52 +3,6 @@
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#include <stdio.h>
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#include <stdlib.h>
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void lagmat_multiply_matrix_vector_l3(long v[3], const long a[3][3],
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const long b[3]) {
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long i;
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long c[3];
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for (i = 0; i < 3; i++) {
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c[i] = a[i][0] * b[0] + a[i][1] * b[1] + a[i][2] * b[2];
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}
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for (i = 0; i < 3; i++) {
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v[i] = c[i];
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}
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}
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void lagmat_multiply_matrix_l3(long m[3][3], const long a[3][3],
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const long b[3][3]) {
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long i, j; /* a_ij */
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long c[3][3];
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for (i = 0; i < 3; i++) {
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for (j = 0; j < 3; j++) {
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c[i][j] = a[i][0] * b[0][j] + a[i][1] * b[1][j] + a[i][2] * b[2][j];
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}
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}
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lagmat_copy_matrix_l3(m, c);
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}
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void lagmat_copy_matrix_l3(long a[3][3], const long b[3][3]) {
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a[0][0] = b[0][0];
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a[0][1] = b[0][1];
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a[0][2] = b[0][2];
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a[1][0] = b[1][0];
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a[1][1] = b[1][1];
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a[1][2] = b[1][2];
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a[2][0] = b[2][0];
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a[2][1] = b[2][1];
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a[2][2] = b[2][2];
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}
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long lagmat_check_identity_matrix_l3(const long a[3][3], const long b[3][3]) {
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if (a[0][0] - b[0][0] || a[0][1] - b[0][1] || a[0][2] - b[0][2] ||
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a[1][0] - b[1][0] || a[1][1] - b[1][1] || a[1][2] - b[1][2] ||
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a[2][0] - b[2][0] || a[2][1] - b[2][1] || a[2][2] - b[2][2]) {
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return 0;
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} else {
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return 1;
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}
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}
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long get_num_unique_elems(const long array[], const long array_size) {
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long i, num_unique_elems;
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long *unique_elems;
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@ -1,11 +1,5 @@
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#ifndef __test_utils_H__
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#define __test_utils_H__
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void lagmat_multiply_matrix_vector_l3(long v[3], const long a[3][3],
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const long b[3]);
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void lagmat_multiply_matrix_l3(long m[3][3], const long a[3][3],
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const long b[3][3]);
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void lagmat_copy_matrix_l3(long a[3][3], const long b[3][3]);
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long lagmat_check_identity_matrix_l3(const long a[3][3], const long b[3][3]);
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long get_num_unique_elems(const long array[], const long array_size);
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#endif // __test_utils_H__
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@ -6,6 +6,7 @@ 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 (
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_get_BZ_triplets_at_q,
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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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@ -824,7 +825,12 @@ def test_get_triplets_reciprocal_mesh_at_q_agno2(agno2_cell: PhonopyAtoms, param
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def test_get_triplets_reciprocal_mesh_at_q_wurtzite_force(
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aln_cell: PhonopyAtoms, params
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):
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"""Test BZGrid with shift using wurtzite with and without force_SNF."""
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"""Test _get_triplets_reciprocal_mesh_at_q using wurtzite.
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The lattices generated with and without force_SNF are the same.
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Therefore numbers of unique triplets should agree, which is this test.
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"""
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grid_point = 1
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mesh = 14
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ph = Phonopy(aln_cell, supercell_matrix=[1, 1, 1], primitive_matrix="auto")
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@ -865,3 +871,462 @@ def test_get_triplets_reciprocal_mesh_at_q_wurtzite_force(
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ref_unique_elems[params[3] % 4],
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[len(np.unique(map_triplets)), len(np.unique(map_q))],
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)
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@pytest.mark.parametrize(
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"params",
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[ # force_SNF, swappable, is_time_reversal
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(True, True, True, 0),
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(True, True, False, 1),
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(True, False, True, 2),
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(True, False, False, 3),
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(False, True, True, 4),
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(False, True, False, 5),
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(False, False, True, 6),
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(False, False, False, 7),
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],
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)
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def test_get_BZ_triplets_at_q(aln_cell: PhonopyAtoms, params):
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"""Test _get_BZ_triplets_at_q."""
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ref_triplets = [
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[
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[1, 0, 4],
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[1, 1, 3],
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[1, 2, 2],
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[1, 5, 91],
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[1, 7, 90],
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[1, 10, 87],
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[1, 12, 85],
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[1, 13, 84],
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[1, 14, 83],
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[1, 18, 79],
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[1, 19, 77],
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[1, 23, 74],
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[1, 31, 66],
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[1, 32, 65],
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[1, 33, 64],
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[1, 36, 60],
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[1, 38, 59],
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[1, 41, 56],
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],
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[
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[1, 0, 4],
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[1, 1, 3],
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[1, 2, 2],
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[1, 5, 91],
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[1, 7, 90],
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[1, 8, 88],
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[1, 10, 87],
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[1, 11, 86],
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[1, 12, 85],
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[1, 13, 84],
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[1, 14, 83],
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[1, 15, 81],
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[1, 17, 80],
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[1, 18, 79],
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[1, 19, 77],
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[1, 23, 74],
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[1, 31, 66],
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[1, 32, 65],
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[1, 33, 64],
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[1, 34, 63],
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[1, 35, 62],
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[1, 36, 60],
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[1, 38, 59],
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[1, 41, 56],
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],
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[
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[1, 0, 4],
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[1, 1, 3],
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[1, 2, 2],
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[1, 3, 1],
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[1, 4, 0],
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[1, 5, 91],
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[1, 7, 90],
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[1, 8, 88],
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[1, 10, 87],
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[1, 11, 86],
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[1, 12, 85],
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[1, 13, 84],
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[1, 14, 83],
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[1, 15, 81],
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[1, 17, 80],
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[1, 18, 79],
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[1, 19, 77],
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[1, 21, 76],
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[1, 22, 75],
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[1, 23, 74],
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[1, 31, 66],
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[1, 32, 65],
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[1, 33, 64],
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[1, 34, 63],
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[1, 35, 62],
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[1, 36, 60],
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[1, 38, 59],
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[1, 39, 57],
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[1, 41, 56],
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[1, 42, 55],
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],
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[
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[1, 0, 4],
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[1, 1, 3],
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[1, 2, 2],
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[1, 3, 1],
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[1, 4, 0],
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[1, 5, 91],
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[1, 7, 90],
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[1, 8, 88],
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[1, 10, 87],
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[1, 11, 86],
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[1, 12, 85],
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[1, 13, 84],
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[1, 14, 83],
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[1, 15, 81],
|
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[1, 17, 80],
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[1, 18, 79],
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[1, 19, 77],
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[1, 21, 76],
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[1, 22, 75],
|
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[1, 23, 74],
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[1, 31, 66],
|
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[1, 32, 65],
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[1, 33, 64],
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[1, 34, 63],
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[1, 35, 62],
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[1, 36, 60],
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[1, 38, 59],
|
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[1, 39, 57],
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[1, 41, 56],
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[1, 42, 55],
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[1, 43, 54],
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[1, 44, 53],
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[1, 45, 52],
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[1, 46, 50],
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[1, 48, 49],
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[1, 62, 35],
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[1, 63, 34],
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[1, 64, 33],
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[1, 65, 32],
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[1, 66, 31],
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[1, 67, 29],
|
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[1, 69, 28],
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[1, 70, 26],
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[1, 72, 25],
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[1, 73, 24],
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],
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[
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[1, 0, 4],
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[1, 1, 3],
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[1, 2, 2],
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[1, 5, 30],
|
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[1, 6, 28],
|
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[1, 10, 25],
|
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[1, 11, 23],
|
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[1, 13, 21],
|
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[1, 16, 19],
|
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[1, 31, 66],
|
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[1, 32, 65],
|
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[1, 33, 64],
|
||||
[1, 36, 92],
|
||||
[1, 37, 90],
|
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[1, 41, 87],
|
||||
[1, 42, 85],
|
||||
[1, 44, 83],
|
||||
[1, 47, 81],
|
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],
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[
|
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[1, 0, 4],
|
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[1, 1, 3],
|
||||
[1, 2, 2],
|
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[1, 5, 30],
|
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[1, 6, 28],
|
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[1, 10, 25],
|
||||
[1, 11, 23],
|
||||
[1, 13, 21],
|
||||
[1, 16, 19],
|
||||
[1, 31, 66],
|
||||
[1, 32, 65],
|
||||
[1, 33, 64],
|
||||
[1, 34, 63],
|
||||
[1, 35, 62],
|
||||
[1, 36, 92],
|
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[1, 37, 90],
|
||||
[1, 39, 89],
|
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[1, 40, 88],
|
||||
[1, 41, 87],
|
||||
[1, 42, 85],
|
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[1, 44, 83],
|
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[1, 46, 82],
|
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[1, 47, 81],
|
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[1, 48, 80],
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],
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[
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[1, 0, 4],
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[1, 1, 3],
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[1, 2, 2],
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[1, 3, 1],
|
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[1, 4, 0],
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[1, 5, 30],
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[1, 6, 28],
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[1, 8, 27],
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[1, 9, 26],
|
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[1, 10, 25],
|
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[1, 11, 23],
|
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[1, 13, 21],
|
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[1, 15, 20],
|
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[1, 16, 19],
|
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[1, 17, 18],
|
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[1, 31, 66],
|
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[1, 32, 65],
|
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[1, 33, 64],
|
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[1, 34, 63],
|
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[1, 35, 62],
|
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[1, 36, 92],
|
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[1, 37, 90],
|
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[1, 39, 89],
|
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[1, 40, 88],
|
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[1, 41, 87],
|
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[1, 42, 85],
|
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[1, 44, 83],
|
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[1, 46, 82],
|
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[1, 47, 81],
|
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[1, 48, 80],
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],
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[
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[1, 0, 4],
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[1, 1, 3],
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[1, 2, 2],
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[1, 3, 1],
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[1, 4, 0],
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||||
[1, 5, 30],
|
||||
[1, 6, 28],
|
||||
[1, 8, 27],
|
||||
[1, 9, 26],
|
||||
[1, 10, 25],
|
||||
[1, 11, 23],
|
||||
[1, 13, 21],
|
||||
[1, 15, 20],
|
||||
[1, 16, 19],
|
||||
[1, 17, 18],
|
||||
[1, 31, 66],
|
||||
[1, 32, 65],
|
||||
[1, 33, 64],
|
||||
[1, 34, 63],
|
||||
[1, 35, 62],
|
||||
[1, 36, 92],
|
||||
[1, 37, 90],
|
||||
[1, 39, 89],
|
||||
[1, 40, 88],
|
||||
[1, 41, 87],
|
||||
[1, 42, 85],
|
||||
[1, 44, 83],
|
||||
[1, 46, 82],
|
||||
[1, 47, 81],
|
||||
[1, 48, 80],
|
||||
[1, 62, 35],
|
||||
[1, 63, 34],
|
||||
[1, 64, 33],
|
||||
[1, 65, 32],
|
||||
[1, 66, 31],
|
||||
[1, 67, 61],
|
||||
[1, 68, 59],
|
||||
[1, 70, 58],
|
||||
[1, 71, 57],
|
||||
[1, 72, 56],
|
||||
[1, 73, 54],
|
||||
[1, 75, 52],
|
||||
[1, 77, 51],
|
||||
[1, 78, 50],
|
||||
[1, 79, 49],
|
||||
],
|
||||
]
|
||||
ref_ir_weights = [
|
||||
[2, 2, 1, 8, 4, 8, 4, 8, 8, 4, 4, 2, 4, 4, 2, 4, 2, 4],
|
||||
[2, 2, 1, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 4, 2, 4],
|
||||
[
|
||||
1,
|
||||
1,
|
||||
1,
|
||||
1,
|
||||
1,
|
||||
4,
|
||||
4,
|
||||
4,
|
||||
4,
|
||||
4,
|
||||
4,
|
||||
4,
|
||||
4,
|
||||
4,
|
||||
4,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
],
|
||||
[
|
||||
1,
|
||||
1,
|
||||
1,
|
||||
1,
|
||||
1,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
1,
|
||||
1,
|
||||
1,
|
||||
1,
|
||||
1,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
1,
|
||||
1,
|
||||
1,
|
||||
1,
|
||||
1,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
],
|
||||
[2, 2, 1, 4, 4, 2, 4, 2, 4, 4, 4, 2, 8, 8, 4, 8, 4, 8],
|
||||
[2, 2, 1, 4, 4, 2, 4, 2, 4, 2, 2, 2, 2, 2, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4],
|
||||
[
|
||||
1,
|
||||
1,
|
||||
1,
|
||||
1,
|
||||
1,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
4,
|
||||
4,
|
||||
4,
|
||||
4,
|
||||
4,
|
||||
4,
|
||||
4,
|
||||
4,
|
||||
4,
|
||||
4,
|
||||
],
|
||||
[
|
||||
1,
|
||||
1,
|
||||
1,
|
||||
1,
|
||||
1,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
1,
|
||||
1,
|
||||
1,
|
||||
1,
|
||||
1,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
1,
|
||||
1,
|
||||
1,
|
||||
1,
|
||||
1,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
2,
|
||||
],
|
||||
]
|
||||
grid_point = 1
|
||||
mesh = 14
|
||||
ph = Phonopy(aln_cell, supercell_matrix=[1, 1, 1], primitive_matrix="auto")
|
||||
bzgrid = BZGrid(
|
||||
mesh,
|
||||
lattice=ph.primitive.cell,
|
||||
symmetry_dataset=ph.primitive_symmetry.dataset,
|
||||
use_grg=True,
|
||||
force_SNF=params[0],
|
||||
is_time_reversal=False,
|
||||
)
|
||||
map_triplets, map_q = _get_triplets_reciprocal_mesh_at_q(
|
||||
grid_point,
|
||||
bzgrid.D_diag,
|
||||
bzgrid.rotations,
|
||||
is_time_reversal=params[2],
|
||||
swappable=params[1],
|
||||
)
|
||||
triplets, ir_weights = _get_BZ_triplets_at_q(grid_point, bzgrid, map_triplets)
|
||||
|
||||
for tp in triplets:
|
||||
print("{%d, %d, %d}," % tuple(tp))
|
||||
# print(",".join(["%d" % x for x in ir_weights]))
|
||||
np.testing.assert_equal(ref_triplets[params[3]], triplets)
|
||||
np.testing.assert_equal(ref_ir_weights[params[3]], ir_weights)
|
||||
print(np.linalg.inv(ph.primitive.cell).tolist())
|
||||
|
|
|
|||
Loading…
Reference in New Issue