mirror of https://github.com/phonopy/phono3py.git
Add C gridsys test_gridsys_get_triplets_at_q_wurtzite_force_SNF
This commit is contained in:
Atsushi Togo
parent
b326e5867a
commit
3f29c73c7f
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@ -26,11 +26,13 @@ if(NOT GTest_FOUND)
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endif()
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foreach(testcase IN ITEMS test_gridsys test_niggli)
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add_executable(${testcase} ${testcase}.cpp)
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add_executable(${testcase} ${CMAKE_CURRENT_SOURCE_DIR}/${testcase}.cpp
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${CMAKE_CURRENT_SOURCE_DIR}/utils.c)
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target_link_libraries(
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${testcase}
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PUBLIC gridsys
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PRIVATE GTest::gtest GTest::gtest_main)
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target_include_directories(${testcase} PUBLIC ${PROJECT_SOURCE_DIR}/c)
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target_include_directories(${testcase} PUBLIC ${PROJECT_SOURCE_DIR}/c
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${CMAKE_CURRENT_SOURCE_DIR})
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gtest_discover_tests(${testcase})
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endforeach()
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@ -61,6 +61,22 @@ const long wurtzite_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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// Transformed point group operations of wurtzite {R^T} (without time reversal)
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// D_diag=[1, 5, 15], Q=[[-1, 0, -6], [0, -1, 0], [-1, 0, -5]]
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const long wurtzite_tilde_rec_rotations_without_time_reversal[12][3][3] = {
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{{1, 0, 0}, {0, 1, 0}, {0, 0, 1}},
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{{1, -1, 0}, {-5, 0, -2}, {0, 3, 1}},
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{{6, -1, 2}, {-5, -1, -2}, {-15, 3, -5}},
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{{11, 0, 4}, {0, -1, 0}, {-30, 0, -11}},
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{{11, 1, 4}, {5, 0, 2}, {-30, -3, -11}},
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{{6, 1, 2}, {5, 1, 2}, {-15, -3, -5}},
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{{6, -1, 2}, {5, 0, 2}, {-15, 3, -5}},
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{{1, -1, 0}, {0, -1, 0}, {0, 3, 1}},
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{{1, 0, 0}, {-5, -1, -2}, {0, 0, 1}},
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{{6, 1, 2}, {-5, 0, -2}, {-15, -3, -5}},
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{{11, 1, 4}, {0, 1, 0}, {-30, -3, -11}},
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{{11, 0, 4}, {5, 1, 2}, {-30, 0, -11}}};
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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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@ -92,6 +108,20 @@ const long AgNO2_tilde_rec_rotations[8][3][3] = {
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{{-1, 0, 0}, {0, -11, -2}, {0, 60, 11}},
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{{-5, 12, 2}, {-12, 35, 6}, {60, -180, -31}}};
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const long AgNO2_tilde_rec_rotations_with_time_reversal_mesh12[8][3][3] = {
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{{1, 0, 0}, {0, 1, 0}, {0, 0, 1}}, {{1, 0, 0}, {0, -1, 0}, {4, 0, -1}},
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{{1, 0, 0}, {0, 1, 0}, {4, 4, -1}}, {{1, 0, 0}, {0, -1, 0}, {0, -4, 1}},
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{{-1, 0, 0}, {0, -1, 0}, {0, 0, -1}}, {{-1, 0, 0}, {0, 1, 0}, {-4, 0, 1}},
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{{-1, 0, 0}, {0, -1, 0}, {-4, -4, 1}}, {{-1, 0, 0}, {0, 1, 0}, {0, 4, -1}},
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};
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// D_diag=[2, 2, 8], Q=[[0, 0, 1], [1, 0, -1], [0, 1, -1]]
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const long AgNO2_tilde_rec_rotations_without_time_reversal_mesh12[4][3][3] = {
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{{1, 0, 0}, {0, 1, 0}, {0, 0, 1}},
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{{1, 0, 0}, {0, -1, 0}, {4, 0, -1}},
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{{1, 0, 0}, {0, 1, 0}, {4, 4, -1}},
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{{1, 0, 0}, {0, -1, 0}, {0, -4, 1}}};
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/**
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* @brief gridsys_get_all_grid_addresses test
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* Return all GR-grid addresses of {(x, y, z)} where x runs fastest.
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@ -898,3 +928,100 @@ TEST(test_gridsys, test_gridsys_get_triplets_at_q_wurtzite) {
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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 AgNO2 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_AgNO2) {
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long D_diag[3] = {2, 2, 8};
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long grid_point = 1;
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long map_triplets[32], map_q[32];
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long i, j, k, num_triplets;
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long ref_num_triplets[2][2] = {{8, 16}, {12, 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][32] = {
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{0, 0, 2, 2, 4, 4, 6, 6, 8, 8, 10, 10, 12, 12, 6, 6,
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16, 16, 2, 2, 12, 12, 6, 6, 8, 8, 10, 10, 4, 4, 6, 6},
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{0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 6, 7,
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16, 17, 2, 3, 12, 13, 6, 7, 8, 9, 10, 11, 4, 5, 6, 7},
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{0, 0, 2, 2, 4, 5, 6, 7, 8, 9, 10, 10, 12, 13, 7, 6,
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16, 16, 2, 2, 13, 12, 6, 7, 9, 8, 10, 10, 5, 4, 7, 6},
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{0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15,
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16, 17, 2, 3, 20, 21, 6, 7, 24, 25, 10, 11, 28, 29, 14, 15}};
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long ref_map_q[4][32] = {
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{0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 6, 7,
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16, 17, 2, 3, 12, 13, 6, 7, 8, 9, 10, 11, 4, 5, 6, 7},
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{0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 6, 7,
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16, 17, 2, 3, 12, 13, 6, 7, 8, 9, 10, 11, 4, 5, 6, 7},
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{0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15,
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16, 17, 2, 3, 20, 21, 6, 7, 24, 25, 10, 11, 28, 29, 14, 15},
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{0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15,
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16, 17, 2, 3, 20, 21, 6, 7, 24, 25, 10, 11, 28, 29, 14, 15}};
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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], 4,
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AgNO2_tilde_rec_rotations_without_time_reversal_mesh12,
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swappable[j]);
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ASSERT_EQ(ref_num_triplets[i][j], num_triplets);
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for (k = 0; k < 32; 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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/**
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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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*/
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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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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;
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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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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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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 = 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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ASSERT_EQ(ref_unique_elems[j * 2 + k][0], num_triplets);
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ASSERT_EQ(ref_unique_elems[j * 2 + k][0],
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get_num_unique_elems(map_triplets, 75));
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ASSERT_EQ(ref_unique_elems[j * 2 + k][1],
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get_num_unique_elems(map_q, 75));
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}
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}
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}
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}
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@ -1,4 +1,7 @@
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#include "utils.h"
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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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@ -45,3 +48,25 @@ long lagmat_check_identity_matrix_l3(const long a[3][3], const long b[3][3]) {
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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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num_unique_elems = 0;
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unique_elems = (long *)malloc(sizeof(long) * array_size);
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for (i = 0; i < array_size; i++) {
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unique_elems[i] = 0;
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}
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for (i = 0; i < array_size; i++) {
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unique_elems[array[i]]++;
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}
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for (i = 0; i < array_size; i++) {
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if (unique_elems[i]) {
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num_unique_elems++;
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}
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}
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free(unique_elems);
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unique_elems = NULL;
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return num_unique_elems;
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}
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@ -7,4 +7,5 @@ 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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@ -1,6 +1,7 @@
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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 import Phonopy
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from phonopy.structure.atoms import PhonopyAtoms
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from phonopy.structure.symmetry import Symmetry
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@ -492,8 +493,375 @@ def test_get_triplets_reciprocal_mesh_at_q(aln_cell: PhonopyAtoms, params):
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is_time_reversal=params[1],
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swappable=params[0],
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)
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print(",".join(["%d" % x for x in map_triplets]))
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print(",".join(["%d" % x for x in map_q]))
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print(len(np.unique(map_triplets)))
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# print(",".join(["%d" % x for x in map_triplets]))
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# print(",".join(["%d" % x for x in map_q]))
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# print(len(np.unique(map_triplets)))
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np.testing.assert_equal(ref_map_triplets[params[2]], map_triplets)
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np.testing.assert_equal(ref_map_q[params[2]], map_q)
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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_agno2(agno2_cell: PhonopyAtoms, params):
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"""Test BZGrid with shift using AgNO2."""
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ref_map_triplets = [
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[
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0,
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0,
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2,
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2,
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4,
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4,
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6,
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6,
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8,
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8,
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10,
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10,
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12,
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12,
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6,
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6,
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16,
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16,
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2,
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2,
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12,
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12,
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6,
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6,
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8,
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8,
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10,
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10,
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4,
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4,
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6,
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6,
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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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6,
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7,
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8,
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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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6,
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7,
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16,
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17,
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2,
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3,
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12,
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13,
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6,
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7,
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8,
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9,
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10,
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11,
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4,
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5,
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6,
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7,
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],
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[
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0,
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0,
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2,
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2,
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4,
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5,
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6,
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7,
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8,
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9,
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10,
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10,
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12,
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13,
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7,
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6,
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16,
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16,
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2,
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2,
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13,
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12,
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6,
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7,
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9,
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8,
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10,
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10,
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5,
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4,
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7,
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6,
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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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6,
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7,
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8,
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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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15,
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16,
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17,
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2,
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3,
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20,
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21,
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6,
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7,
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24,
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25,
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10,
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11,
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28,
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29,
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14,
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15,
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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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6,
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7,
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8,
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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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6,
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7,
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16,
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17,
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2,
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3,
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12,
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13,
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6,
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7,
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8,
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9,
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10,
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11,
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4,
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5,
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6,
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7,
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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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6,
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7,
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8,
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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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6,
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7,
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16,
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17,
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2,
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3,
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12,
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13,
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6,
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7,
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8,
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9,
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10,
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11,
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4,
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5,
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6,
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7,
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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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6,
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7,
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8,
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9,
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10,
|
||||
11,
|
||||
12,
|
||||
13,
|
||||
14,
|
||||
15,
|
||||
16,
|
||||
17,
|
||||
2,
|
||||
3,
|
||||
20,
|
||||
21,
|
||||
6,
|
||||
7,
|
||||
24,
|
||||
25,
|
||||
10,
|
||||
11,
|
||||
28,
|
||||
29,
|
||||
14,
|
||||
15,
|
||||
],
|
||||
[
|
||||
0,
|
||||
1,
|
||||
2,
|
||||
3,
|
||||
4,
|
||||
5,
|
||||
6,
|
||||
7,
|
||||
8,
|
||||
9,
|
||||
10,
|
||||
11,
|
||||
12,
|
||||
13,
|
||||
14,
|
||||
15,
|
||||
16,
|
||||
17,
|
||||
2,
|
||||
3,
|
||||
20,
|
||||
21,
|
||||
6,
|
||||
7,
|
||||
24,
|
||||
25,
|
||||
10,
|
||||
11,
|
||||
28,
|
||||
29,
|
||||
14,
|
||||
15,
|
||||
],
|
||||
]
|
||||
grid_point = 1
|
||||
mesh = 12
|
||||
ph = Phonopy(agno2_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,
|
||||
is_time_reversal=False,
|
||||
)
|
||||
np.testing.assert_equal([2, 2, 8], bzgrid.D_diag)
|
||||
np.testing.assert_equal([[0, 0, 1], [1, 0, -1], [0, 1, -1]], bzgrid.Q)
|
||||
|
||||
map_triplets, map_q = _get_triplets_reciprocal_mesh_at_q(
|
||||
grid_point,
|
||||
bzgrid.D_diag,
|
||||
bzgrid.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]))
|
||||
np.testing.assert_equal(ref_map_triplets[params[2]], map_triplets)
|
||||
np.testing.assert_equal(ref_map_q[params[2]], map_q)
|
||||
|
||||
|
||||
@pytest.mark.parametrize(
|
||||
"params",
|
||||
[ # force_SNF, swappable, is_time_reversal
|
||||
(True, True, True, 0),
|
||||
(True, True, False, 1),
|
||||
(True, False, True, 2),
|
||||
(True, False, False, 3),
|
||||
(False, True, True, 4),
|
||||
(False, True, False, 5),
|
||||
(False, False, True, 6),
|
||||
(False, False, False, 7),
|
||||
],
|
||||
)
|
||||
def test_get_triplets_reciprocal_mesh_at_q_wurtzite_force(
|
||||
aln_cell: PhonopyAtoms, params
|
||||
):
|
||||
"""Test BZGrid with shift using wurtzite with and without force_SNF."""
|
||||
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,
|
||||
)
|
||||
|
||||
for r in bzgrid.rotations:
|
||||
print("{")
|
||||
for v in r:
|
||||
print("{%d, %d, %d}," % tuple(v))
|
||||
print("},")
|
||||
|
||||
ref_unique_elems = [[18, 30], [24, 45], [30, 30], [45, 45]]
|
||||
|
||||
if params[0]:
|
||||
np.testing.assert_equal([1, 5, 15], bzgrid.D_diag)
|
||||
np.testing.assert_equal([[-1, 0, -6], [0, -1, 0], [-1, 0, -5]], bzgrid.Q)
|
||||
else:
|
||||
np.testing.assert_equal([5, 5, 3], bzgrid.D_diag)
|
||||
np.testing.assert_equal(np.eye(3, dtype=int), bzgrid.Q)
|
||||
|
||||
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],
|
||||
)
|
||||
|
||||
# "% 4" means that expectation of the same values with and without force_SNF.
|
||||
np.testing.assert_equal(
|
||||
ref_unique_elems[params[3] % 4],
|
||||
[len(np.unique(map_triplets)), len(np.unique(map_q))],
|
||||
)
|
||||
|
|
|
|||
Loading…
Reference in New Issue