mirror of https://github.com/phonopy/phono3py.git
1329 lines
63 KiB
C++
1329 lines
63 KiB
C++
#include <gtest/gtest.h>
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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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// Point group operations of rutile {R^T}
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const long rutile_rec_rotations[16][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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{{-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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{{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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{{-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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// Symmetry operations of rutile 1x1x2 {R}
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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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{{-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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{{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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{{-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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{{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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{{-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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{{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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{{-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 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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{{0, 1, 0}, {1, 0, 0}, {0, 0, 1}}, {{1, 1, 0}, {0, -1, 0}, {0, 0, 1}},
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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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{{-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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{{0, -1, 0}, {-1, 0, 0}, {0, 0, -1}}, {{-1, -1, 0}, {0, 1, 0}, {0, 0, -1}},
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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 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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{{0, 1, 0}, {1, 0, 0}, {0, 0, 1}}, {{1, 1, 0}, {0, -1, 0}, {0, 0, 1}},
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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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// P=[[1, 0, -2], [0, -1, 0], [-3, 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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{{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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{{0, 1, 0}, {1, 0, 0}, {0, 0, 1}}, {{1, 0, 0}, {1, -1, 0}, {0, 0, 1}},
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{{1, -1, 0}, {0, -1, 0}, {0, 0, 1}}, {{0, -1, 0}, {-1, 0, 0}, {0, 0, 1}},
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{{-1, 0, 0}, {-1, 1, 0}, {0, 0, 1}}, {{-1, 1, 0}, {0, 1, 0}, {0, 0, 1}},
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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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{{0, 1, 0}, {1, 0, 0}, {0, 0, 1}}, {{1, 0, 0}, {1, -1, 0}, {0, 0, 1}},
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{{1, -1, 0}, {0, -1, 0}, {0, 0, 1}}, {{0, -1, 0}, {-1, 0, 0}, {0, 0, 1}},
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{{-1, 0, 0}, {-1, 1, 0}, {0, 0, 1}}, {{-1, 1, 0}, {0, 1, 0}, {0, 0, 1}}};
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const long AgNO2_rec_rotations[8][3][3] = {
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{{1, 0, 0}, {0, 1, 0}, {0, 0, 1}}, {{0, 1, 0}, {1, 0, 0}, {-1, -1, -1}},
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{{1, 1, 1}, {0, 0, -1}, {0, -1, 0}}, {{0, 0, -1}, {1, 1, 1}, {-1, 0, 0}},
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{{-1, 0, 0}, {0, -1, 0}, {0, 0, -1}}, {{0, -1, 0}, {-1, 0, 0}, {1, 1, 1}},
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{{-1, -1, -1}, {0, 0, 1}, {0, 1, 0}}, {{0, 0, 1}, {-1, -1, -1}, {1, 0, 0}}};
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const long AgNO2_tilde_rec_rotations[8][3][3] = {
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{{1, 0, 0}, {0, 1, 0}, {0, 0, 1}},
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{{5, -12, -2}, {12, -25, -4}, {-60, 120, 19}},
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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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{{-1, 0, 0}, {0, -1, 0}, {0, 0, -1}},
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{{-5, 12, 2}, {-12, 25, 4}, {60, -120, -19}},
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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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*/
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TEST(test_gridsys, test_gridsys_get_all_grid_addresses) {
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long(*gr_grid_addresses)[3];
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long D_diag[3] = {3, 4, 5};
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long n, i, j, k;
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long grid_index = 0;
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n = D_diag[0] * D_diag[1] * D_diag[2];
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gr_grid_addresses = (long(*)[3])malloc(sizeof(long[3]) * n);
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gridsys_get_all_grid_addresses(gr_grid_addresses, D_diag);
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for (k = 0; k < D_diag[2]; k++) {
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for (j = 0; j < D_diag[1]; j++) {
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for (i = 0; i < D_diag[0]; i++) {
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ASSERT_EQ(gr_grid_addresses[grid_index][0], i);
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ASSERT_EQ(gr_grid_addresses[grid_index][1], j);
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ASSERT_EQ(gr_grid_addresses[grid_index][2], k);
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grid_index++;
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}
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}
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}
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free(gr_grid_addresses);
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gr_grid_addresses = NULL;
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}
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/**
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* @brief gridsys_get_double_grid_address
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* Return double grid address of single grid address with shift in GR-grid.
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* PS can be other than 0 and 1 for non-diagonal grid matrix.
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*/
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TEST(test_gridsys, test_gridsys_get_double_grid_address) {
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long address_double[3];
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long address[3] = {1, 2, 3};
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long PS[8][3] = {{0, 0, 0}, {0, 0, 1}, {0, 1, 0}, {0, 1, 1},
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{1, 0, 0}, {1, 0, 1}, {1, 1, 0}, {1, 1, 1}};
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long i, j;
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for (i = 0; i < 8; i++) {
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gridsys_get_double_grid_address(address_double, address, PS[i]);
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for (j = 0; j < 3; j++) {
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ASSERT_EQ(address_double[j], address[j] * 2 + PS[i][j]);
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}
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}
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}
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/**
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* @brief gridsys_get_grid_address_from_index
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* Return single grid address of grid point index in GR-grid. See the definition
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* of grid point index at gridsys_get_all_grid_addresses.
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*/
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TEST(test_gridsys, test_gridsys_get_grid_address_from_index) {
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long address[3];
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long D_diag[3] = {3, 4, 5};
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long i, j, k, ll;
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long grid_index = 0;
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for (k = 0; k < D_diag[2]; k++) {
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for (j = 0; j < D_diag[1]; j++) {
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for (i = 0; i < D_diag[0]; i++) {
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gridsys_get_grid_address_from_index(address, grid_index,
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D_diag);
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for (ll = 0; ll < 3; ll++) {
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ASSERT_EQ(address[0], i);
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ASSERT_EQ(address[1], j);
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ASSERT_EQ(address[2], k);
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}
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grid_index++;
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}
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}
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}
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}
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/**
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* @brief gridsys_get_double_grid_index
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* Return grid point index corresponding to double grid address in GR-grid.
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*/
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TEST(test_gridsys, test_gridsys_get_double_grid_index) {
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long address_double[3], address[3];
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long D_diag[3] = {3, 4, 5};
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long PS[8][3] = {{0, 0, 0}, {0, 0, 3}, {0, 3, 0}, {0, 3, 3},
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{3, 0, 0}, {3, 0, 3}, {3, 3, 0}, {3, 3, 3}};
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long i, j, k, ll, grid_index;
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for (ll = 0; ll < 8; ll++) {
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grid_index = 0;
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for (k = 0; k < D_diag[2]; k++) {
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address[2] = k;
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for (j = 0; j < D_diag[1]; j++) {
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address[1] = j;
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for (i = 0; i < D_diag[0]; i++) {
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address[0] = i;
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gridsys_get_double_grid_address(address_double, address,
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PS[ll]);
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ASSERT_EQ(grid_index, gridsys_get_double_grid_index(
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address_double, D_diag, PS[ll]));
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grid_index++;
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}
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}
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}
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}
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}
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/**
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* @brief gridsys_get_grid_index_from_address
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* Return grid point index corresponding to grid address in GR-grid.
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*/
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TEST(test_gridsys, test_gridsys_get_grid_index_from_address) {
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long address[3];
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long D_diag[3] = {3, 4, 5};
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long i, j, k;
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long grid_index = 0;
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for (k = 0; k < D_diag[2]; k++) {
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address[2] = k;
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for (j = 0; j < D_diag[1]; j++) {
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address[1] = j;
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for (i = 0; i < D_diag[0]; i++) {
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address[0] = i;
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ASSERT_EQ(grid_index,
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gridsys_get_grid_index_from_address(address, D_diag));
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grid_index++;
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}
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}
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}
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}
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/**
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* @brief gridsys_rotate_grid_index
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* Return grid point index of rotated address of given grid point index.
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*/
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TEST(test_gridsys, test_gridsys_rotate_grid_index) {
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long D_diag[2][3] = {{1, 5, 15}, {5, 5, 3}};
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long PS[2][2][3] = {{{0, 0, 0}, {-2, 0, 5}}, {{0, 0, 0}, {0, 0, 1}}};
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long address[3], rot_address[3], d_address[3];
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long i, j, k, ll, i_rot, i_tilde, i_ps, grid_index;
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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_tilde = 0; i_tilde < 1; i_tilde++) {
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for (i_ps = 0; i_ps < 2; i_ps++) {
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for (i_rot = 0; i_rot < 12; i_rot++) {
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for (grid_index = 0; grid_index < 75; grid_index++) {
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gridsys_get_grid_address_from_index(address, grid_index,
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D_diag[i_tilde]);
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gridsys_get_double_grid_address(d_address, address,
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PS[i_tilde][i_ps]);
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lagmat_multiply_matrix_vector_l3(
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rot_address, rec_rotations[i_tilde][i_rot], d_address);
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ASSERT_EQ(
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(gridsys_get_double_grid_index(
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rot_address, D_diag[i_tilde], PS[i_tilde][i_ps])),
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(gridsys_rotate_grid_index(
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grid_index, rec_rotations[i_tilde][i_rot],
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D_diag[i_tilde], PS[i_tilde][i_ps])));
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}
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}
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}
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}
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}
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/**
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* @brief gridsys_rotate_bz_grid_index
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* Return bz grid point index of rotated bz address of given bz grid point
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* index.
|
|
*/
|
|
TEST(test_gridsys, test_gridsys_rotate_bz_grid_index) {
|
|
long D_diag[2][3] = {{1, 5, 15}, {5, 5, 3}};
|
|
long PS[2][2][3] = {{{0, 0, 0}, {-2, 0, 5}}, {{0, 0, 0}, {0, 0, 1}}};
|
|
long address[3], rot_address[3], d_address[3], ref_d_address[3];
|
|
long i, j, k, ll, i_rot, i_tilde, i_ps, grid_index, rot_bz_gp, bz_size;
|
|
long rec_rotations[2][12][3][3];
|
|
long bz_grid_addresses[144][3];
|
|
long bz_map[76];
|
|
long bzg2grg[144];
|
|
long Q[2][3][3] = {{{-1, 0, -6}, {0, -1, 0}, {-1, 0, -5}},
|
|
{{1, 0, 0}, {0, 1, 0}, {0, 0, 1}}};
|
|
double rec_lattice[3][3] = {{0.3214400514304082, 0.0, 0.0},
|
|
{0.18558350022167336, 0.37116700044334666, 0.0},
|
|
{0.0, 0.0, 0.20088388911209318}};
|
|
|
|
for (i = 0; i < 2; i++) {
|
|
for (j = 0; j < 12; j++) {
|
|
for (k = 0; k < 3; k++) {
|
|
for (ll = 0; ll < 3; ll++) {
|
|
if (i == 0) {
|
|
rec_rotations[i][j][k][ll] =
|
|
wurtzite_tilde_rec_rotations_without_time_reversal
|
|
[j][k][ll];
|
|
} else {
|
|
rec_rotations[i][j][k][ll] =
|
|
wurtzite_rec_rotations_without_time_reversal[j][k]
|
|
[ll];
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
for (i_tilde = 0; i_tilde < 1; i_tilde++) {
|
|
for (i_ps = 0; i_ps < 2; i_ps++) {
|
|
bz_size = gridsys_get_bz_grid_addresses(
|
|
bz_grid_addresses, bz_map, bzg2grg, D_diag[i_tilde], Q[i_tilde],
|
|
PS[i_tilde][i_ps], rec_lattice, 2);
|
|
for (i_rot = 0; i_rot < 12; i_rot++) {
|
|
for (grid_index = 0; grid_index < bz_size; grid_index++) {
|
|
gridsys_get_double_grid_address(
|
|
d_address, bz_grid_addresses[grid_index],
|
|
PS[i_tilde][i_ps]);
|
|
lagmat_multiply_matrix_vector_l3(
|
|
rot_address, rec_rotations[i_tilde][i_rot], d_address);
|
|
rot_bz_gp = gridsys_rotate_bz_grid_index(
|
|
grid_index, rec_rotations[i_tilde][i_rot],
|
|
bz_grid_addresses, bz_map, D_diag[i_tilde],
|
|
PS[i_tilde][i_ps], 2);
|
|
gridsys_get_double_grid_address(
|
|
ref_d_address, bz_grid_addresses[rot_bz_gp],
|
|
PS[i_tilde][i_ps]);
|
|
// printf("[%d-%d-%d-%d]\n", i_tilde, i_ps, i_rot,
|
|
// grid_index);
|
|
for (i = 0; i < 3; i++) {
|
|
// printf("%d | %d | %d\n", d_address[i],
|
|
// ref_d_address[i],
|
|
// rot_address[i]);
|
|
ASSERT_EQ(ref_d_address[i], rot_address[i]);
|
|
}
|
|
// printf("------\n");
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
/**
|
|
* @brief gridsys_get_reciprocal_point_group with rutile symmetry
|
|
* Return {R^T} of crystallographic point group {R} with and without time
|
|
* reversal symmetry.
|
|
*/
|
|
TEST(test_gridsys, test_gridsys_get_reciprocal_point_group_rutile) {
|
|
long i, j, num_R;
|
|
long rec_rotations[48][3][3];
|
|
long is_time_reversal, is_found;
|
|
|
|
for (is_time_reversal = 0; is_time_reversal < 2; is_time_reversal++) {
|
|
num_R = gridsys_get_reciprocal_point_group(
|
|
rec_rotations, rutile112_symmetry_operations, 32, is_time_reversal);
|
|
ASSERT_EQ(16, num_R);
|
|
for (i = 0; i < 16; i++) {
|
|
is_found = 0;
|
|
for (j = 0; j < 16; j++) {
|
|
if (lagmat_check_identity_matrix_l3(rec_rotations[i],
|
|
rutile_rec_rotations[j])) {
|
|
is_found = 1;
|
|
break;
|
|
}
|
|
}
|
|
ASSERT_TRUE(is_found);
|
|
}
|
|
}
|
|
}
|
|
|
|
/**
|
|
* @brief gridsys_get_reciprocal_point_group with wurtzite symmetry
|
|
* Return {R^T} of crystallographic point group {R} with and without time
|
|
* reversal symmetry.
|
|
*/
|
|
TEST(test_gridsys, test_gridsys_get_reciprocal_point_group_wurtzite) {
|
|
long i, j, k, num_R;
|
|
long rec_rotations[48][3][3];
|
|
long is_found;
|
|
|
|
// Without time reversal symmetry.
|
|
num_R = gridsys_get_reciprocal_point_group(
|
|
rec_rotations, wurtzite112_symmetry_operations, 24, 0);
|
|
ASSERT_EQ(12, num_R);
|
|
for (i = 0; i < 12; i++) {
|
|
is_found = 0;
|
|
for (j = 0; j < 12; j++) {
|
|
if (lagmat_check_identity_matrix_l3(
|
|
rec_rotations[i],
|
|
wurtzite_rec_rotations_without_time_reversal[j])) {
|
|
is_found = 1;
|
|
break;
|
|
}
|
|
}
|
|
ASSERT_TRUE(is_found);
|
|
}
|
|
|
|
// With time reversal symmetry.
|
|
num_R = gridsys_get_reciprocal_point_group(
|
|
rec_rotations, wurtzite112_symmetry_operations, 24, 1);
|
|
ASSERT_EQ(24, num_R);
|
|
for (i = 0; i < 24; i++) {
|
|
is_found = 0;
|
|
for (j = 0; j < 24; j++) {
|
|
if (lagmat_check_identity_matrix_l3(
|
|
rec_rotations[i],
|
|
wurtzite_rec_rotations_with_time_reversal[j])) {
|
|
is_found = 1;
|
|
break;
|
|
}
|
|
}
|
|
ASSERT_TRUE(is_found);
|
|
}
|
|
}
|
|
|
|
/**
|
|
* @brief gridsys_get_snf3x3 (1)
|
|
* Return D, P, Q of SNF.
|
|
*/
|
|
TEST(test_gridsys, test_gridsys_get_snf3x3) {
|
|
long D_diag[3], P[3][3], Q[3][3];
|
|
long A[3][3] = {{0, 16, 16}, {16, 0, 16}, {6, 6, 0}};
|
|
const long ref_P[3][3] = {{0, -1, 3}, {1, 0, 0}, {-3, 3, -8}};
|
|
const long ref_Q[3][3] = {{1, 8, 17}, {0, 0, -1}, {0, 1, 1}};
|
|
long succeeded;
|
|
|
|
succeeded = gridsys_get_snf3x3(D_diag, P, Q, A);
|
|
ASSERT_TRUE(succeeded);
|
|
ASSERT_EQ(2, D_diag[0]);
|
|
ASSERT_EQ(16, D_diag[1]);
|
|
ASSERT_EQ(96, D_diag[2]);
|
|
ASSERT_TRUE(lagmat_check_identity_matrix_l3(ref_P, P));
|
|
ASSERT_TRUE(lagmat_check_identity_matrix_l3(ref_Q, Q));
|
|
}
|
|
|
|
/**
|
|
* @brief gridsys_get_snf3x3 (AgNO2)
|
|
* Return D, P, Q of SNF.
|
|
*/
|
|
TEST(test_gridsys, test_gridsys_get_snf3x3_AgNO2) {
|
|
long D_diag[3], P[3][3], Q[3][3];
|
|
long A[3][3] = {{0, 5, 5}, {2, 0, 2}, {3, 3, 0}};
|
|
const long ref_P[3][3] = {{0, -1, 1}, {-1, -3, 2}, {6, 15, -10}};
|
|
const long ref_Q[3][3] = {{1, -3, -31}, {0, 1, 11}, {0, 0, 1}};
|
|
long succeeded;
|
|
|
|
succeeded = gridsys_get_snf3x3(D_diag, P, Q, A);
|
|
ASSERT_TRUE(succeeded);
|
|
ASSERT_EQ(1, D_diag[0]);
|
|
ASSERT_EQ(1, D_diag[1]);
|
|
ASSERT_EQ(60, D_diag[2]);
|
|
ASSERT_TRUE(lagmat_check_identity_matrix_l3(ref_P, P));
|
|
ASSERT_TRUE(lagmat_check_identity_matrix_l3(ref_Q, Q));
|
|
}
|
|
|
|
/**
|
|
* @brief gridsys_transform_rotations
|
|
* Transform {R^T} to {R^T} with respect to transformed microzone basis
|
|
* vectors in GR-grid
|
|
*/
|
|
TEST(test_gridsys, test_gridsys_transform_rotations) {
|
|
long transformed_rotations[8][3][3];
|
|
const long D_diag[3] = {1, 1, 60};
|
|
const long Q[3][3] = {{1, -3, -31}, {0, 1, 11}, {0, 0, 1}};
|
|
long i, j, is_found, succeeded;
|
|
|
|
succeeded = gridsys_transform_rotations(transformed_rotations,
|
|
AgNO2_rec_rotations, 8, D_diag, Q);
|
|
ASSERT_TRUE(succeeded);
|
|
for (i = 0; i < 8; i++) {
|
|
is_found = 0;
|
|
for (j = 0; j < 8; j++) {
|
|
if (lagmat_check_identity_matrix_l3(AgNO2_tilde_rec_rotations[j],
|
|
transformed_rotations[i])) {
|
|
is_found = 1;
|
|
break;
|
|
}
|
|
}
|
|
ASSERT_TRUE(is_found);
|
|
}
|
|
}
|
|
|
|
/**
|
|
* @brief gridsys_get_thm_integration_weight
|
|
* Return integration weight of linear tetrahedron method
|
|
*/
|
|
TEST(test_gridsys, test_gridsys_get_thm_integration_weight) {
|
|
const double freqs_at[2] = {7.75038996, 8.45225776};
|
|
const double tetra_freqs[24][4] = {
|
|
{8.31845176, 8.69248151, 8.78939432, 8.66179133},
|
|
{8.31845176, 8.69248151, 8.57211855, 8.66179133},
|
|
{8.31845176, 8.3073908, 8.78939432, 8.66179133},
|
|
{8.31845176, 8.3073908, 8.16360975, 8.66179133},
|
|
{8.31845176, 8.15781566, 8.57211855, 8.66179133},
|
|
{8.31845176, 8.15781566, 8.16360975, 8.66179133},
|
|
{8.31845176, 8.3073908, 8.16360975, 7.23665561},
|
|
{8.31845176, 8.15781566, 8.16360975, 7.23665561},
|
|
{8.31845176, 8.69248151, 8.57211855, 8.25247917},
|
|
{8.31845176, 8.15781566, 8.57211855, 8.25247917},
|
|
{8.31845176, 8.15781566, 7.40609306, 8.25247917},
|
|
{8.31845176, 8.15781566, 7.40609306, 7.23665561},
|
|
{8.31845176, 8.69248151, 8.78939432, 8.55165578},
|
|
{8.31845176, 8.3073908, 8.78939432, 8.55165578},
|
|
{8.31845176, 8.3073908, 7.56474684, 8.55165578},
|
|
{8.31845176, 8.3073908, 7.56474684, 7.23665561},
|
|
{8.31845176, 8.69248151, 8.60076148, 8.55165578},
|
|
{8.31845176, 8.69248151, 8.60076148, 8.25247917},
|
|
{8.31845176, 7.72920193, 8.60076148, 8.55165578},
|
|
{8.31845176, 7.72920193, 8.60076148, 8.25247917},
|
|
{8.31845176, 7.72920193, 7.56474684, 8.55165578},
|
|
{8.31845176, 7.72920193, 7.56474684, 7.23665561},
|
|
{8.31845176, 7.72920193, 7.40609306, 8.25247917},
|
|
{8.31845176, 7.72920193, 7.40609306, 7.23665561},
|
|
};
|
|
const double iw_I_ref[2] = {0.37259443, 1.79993056};
|
|
const double iw_J_ref[2] = {0.05740597, 0.76331859};
|
|
double iw_I, iw_J;
|
|
long i;
|
|
|
|
for (i = 0; i < 2; i++) {
|
|
ASSERT_LT((fabs(gridsys_get_thm_integration_weight(freqs_at[i],
|
|
tetra_freqs, 'I') -
|
|
iw_I_ref[i])),
|
|
1e-5);
|
|
ASSERT_LT((fabs(gridsys_get_thm_integration_weight(freqs_at[i],
|
|
tetra_freqs, 'J') -
|
|
iw_J_ref[i])),
|
|
1e-5);
|
|
}
|
|
}
|
|
|
|
/**
|
|
* @brief gridsys_get_thm_relative_grid_address
|
|
* Return relative grid addresses for linear tetrahedron method.
|
|
*/
|
|
TEST(test_gridsys, test_gridsys_get_thm_relative_grid_address) {
|
|
long all_rel_grid_address[4][24][4][3];
|
|
long rel_grid_addresses[24][4][3];
|
|
double rec_vectors[4][3][3] = {{{-1, 1, 1}, {1, -1, 1}, {1, 1, -1}},
|
|
{{-1, -1, -1}, {1, 1, -1}, {1, -1, 1}},
|
|
{{1, 1, -1}, {-1, -1, -1}, {-1, 1, 1}},
|
|
{{1, -1, 1}, {-1, 1, 1}, {-1, -1, -1}}};
|
|
long i, j, k, ll, main_diagonal;
|
|
|
|
gridsys_get_thm_all_relative_grid_address(all_rel_grid_address);
|
|
for (i = 0; i < 4; i++) {
|
|
main_diagonal = gridsys_get_thm_relative_grid_address(
|
|
rel_grid_addresses, rec_vectors[i]);
|
|
ASSERT_EQ(i, main_diagonal);
|
|
for (j = 0; j < 24; j++) {
|
|
for (k = 0; k < 4; k++) {
|
|
for (ll = 0; ll < 3; ll++) {
|
|
ASSERT_EQ(all_rel_grid_address[i][j][k][ll],
|
|
rel_grid_addresses[j][k][ll]);
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
/**
|
|
* @brief gridsys_get_ir_grid_map tested by rutile rotations
|
|
* Return grid point mapping table to ir-grid points
|
|
*/
|
|
TEST(test_gridsys, test_gridsys_get_ir_grid_map_rutile) {
|
|
long *ir_grid_map;
|
|
long n, i, j;
|
|
long D_diag[3] = {4, 4, 6};
|
|
long PS[4][3] = {{0, 0, 0}, {1, 1, 0}, {0, 0, 1}, {1, 1, 1}};
|
|
|
|
long ref_ir_grid_maps[4][96] = {
|
|
{0, 1, 2, 1, 1, 5, 6, 5, 2, 6, 10, 6, 1, 5, 6, 5,
|
|
16, 17, 18, 17, 17, 21, 22, 21, 18, 22, 26, 22, 17, 21, 22, 21,
|
|
32, 33, 34, 33, 33, 37, 38, 37, 34, 38, 42, 38, 33, 37, 38, 37,
|
|
48, 49, 50, 49, 49, 53, 54, 53, 50, 54, 58, 54, 49, 53, 54, 53,
|
|
32, 33, 34, 33, 33, 37, 38, 37, 34, 38, 42, 38, 33, 37, 38, 37,
|
|
16, 17, 18, 17, 17, 21, 22, 21, 18, 22, 26, 22, 17, 21, 22, 21},
|
|
{0, 1, 1, 0, 1, 5, 5, 1, 1, 5, 5, 1, 0, 1, 1, 0,
|
|
16, 17, 17, 16, 17, 21, 21, 17, 17, 21, 21, 17, 16, 17, 17, 16,
|
|
32, 33, 33, 32, 33, 37, 37, 33, 33, 37, 37, 33, 32, 33, 33, 32,
|
|
48, 49, 49, 48, 49, 53, 53, 49, 49, 53, 53, 49, 48, 49, 49, 48,
|
|
32, 33, 33, 32, 33, 37, 37, 33, 33, 37, 37, 33, 32, 33, 33, 32,
|
|
16, 17, 17, 16, 17, 21, 21, 17, 17, 21, 21, 17, 16, 17, 17, 16},
|
|
{0, 1, 2, 1, 1, 5, 6, 5, 2, 6, 10, 6, 1, 5, 6, 5,
|
|
16, 17, 18, 17, 17, 21, 22, 21, 18, 22, 26, 22, 17, 21, 22, 21,
|
|
32, 33, 34, 33, 33, 37, 38, 37, 34, 38, 42, 38, 33, 37, 38, 37,
|
|
32, 33, 34, 33, 33, 37, 38, 37, 34, 38, 42, 38, 33, 37, 38, 37,
|
|
16, 17, 18, 17, 17, 21, 22, 21, 18, 22, 26, 22, 17, 21, 22, 21,
|
|
0, 1, 2, 1, 1, 5, 6, 5, 2, 6, 10, 6, 1, 5, 6, 5},
|
|
{0, 1, 1, 0, 1, 5, 5, 1, 1, 5, 5, 1, 0, 1, 1, 0,
|
|
16, 17, 17, 16, 17, 21, 21, 17, 17, 21, 21, 17, 16, 17, 17, 16,
|
|
32, 33, 33, 32, 33, 37, 37, 33, 33, 37, 37, 33, 32, 33, 33, 32,
|
|
32, 33, 33, 32, 33, 37, 37, 33, 33, 37, 37, 33, 32, 33, 33, 32,
|
|
16, 17, 17, 16, 17, 21, 21, 17, 17, 21, 21, 17, 16, 17, 17, 16,
|
|
0, 1, 1, 0, 1, 5, 5, 1, 1, 5, 5, 1, 0, 1, 1, 0}};
|
|
|
|
n = D_diag[0] * D_diag[1] * D_diag[2];
|
|
ir_grid_map = (long *)malloc(sizeof(long) * n);
|
|
|
|
for (i = 0; i < 4; i++) {
|
|
gridsys_get_ir_grid_map(ir_grid_map, rutile_rec_rotations, 16, D_diag,
|
|
PS[i]);
|
|
for (j = 0; j < n; j++) {
|
|
ASSERT_EQ(ref_ir_grid_maps[i][j], ir_grid_map[j]);
|
|
}
|
|
}
|
|
|
|
free(ir_grid_map);
|
|
ir_grid_map = NULL;
|
|
}
|
|
|
|
/**
|
|
* @brief gridsys_get_ir_grid_map tested by wurtzite rotations
|
|
* Return grid point mapping table to ir-grid points
|
|
*/
|
|
TEST(test_gridsys, test_gridsys_get_ir_grid_map_wurtzite) {
|
|
long *ir_grid_map;
|
|
long n, i, j;
|
|
long D_diag[3] = {5, 5, 4};
|
|
long PS[2][3] = {{0, 0, 0}, {0, 0, 1}};
|
|
|
|
long ref_ir_grid_maps[2][100] = {
|
|
{0, 1, 2, 2, 1, 1, 6, 7, 6, 1, 2, 7, 7, 2, 6, 2, 6,
|
|
2, 7, 7, 1, 1, 6, 7, 6, 25, 26, 27, 27, 26, 26, 31, 32, 31,
|
|
26, 27, 32, 32, 27, 31, 27, 31, 27, 32, 32, 26, 26, 31, 32, 31, 50,
|
|
51, 52, 52, 51, 51, 56, 57, 56, 51, 52, 57, 57, 52, 56, 52, 56, 52,
|
|
57, 57, 51, 51, 56, 57, 56, 25, 26, 27, 27, 26, 26, 31, 32, 31, 26,
|
|
27, 32, 32, 27, 31, 27, 31, 27, 32, 32, 26, 26, 31, 32, 31},
|
|
{0, 1, 2, 2, 1, 1, 6, 7, 6, 1, 2, 7, 7, 2, 6, 2, 6,
|
|
2, 7, 7, 1, 1, 6, 7, 6, 25, 26, 27, 27, 26, 26, 31, 32, 31,
|
|
26, 27, 32, 32, 27, 31, 27, 31, 27, 32, 32, 26, 26, 31, 32, 31, 25,
|
|
26, 27, 27, 26, 26, 31, 32, 31, 26, 27, 32, 32, 27, 31, 27, 31, 27,
|
|
32, 32, 26, 26, 31, 32, 31, 0, 1, 2, 2, 1, 1, 6, 7, 6, 1,
|
|
2, 7, 7, 2, 6, 2, 6, 2, 7, 7, 1, 1, 6, 7, 6}};
|
|
|
|
n = D_diag[0] * D_diag[1] * D_diag[2];
|
|
ir_grid_map = (long *)malloc(sizeof(long) * n);
|
|
|
|
for (i = 0; i < 2; i++) {
|
|
gridsys_get_ir_grid_map(ir_grid_map,
|
|
wurtzite_rec_rotations_with_time_reversal, 24,
|
|
D_diag, PS[i]);
|
|
for (j = 0; j < n; j++) {
|
|
ASSERT_EQ(ref_ir_grid_maps[i][j], ir_grid_map[j]);
|
|
}
|
|
}
|
|
|
|
free(ir_grid_map);
|
|
ir_grid_map = NULL;
|
|
}
|
|
|
|
/**
|
|
* @brief gridsys_get_bz_grid_addresses by FCC
|
|
* Return BZ grid addresses
|
|
*/
|
|
TEST(test_gridsys, test_gridsys_get_bz_grid_addresses_FCC) {
|
|
long D_diag[3] = {4, 4, 4};
|
|
long ref_bz_addresses[89][3] = {
|
|
{0, 0, 0}, {1, 0, 0}, {-2, 0, 0}, {2, 0, 0}, {-1, 0, 0},
|
|
{0, 1, 0}, {1, 1, 0}, {2, 1, 0}, {-1, 1, 0}, {0, -2, 0},
|
|
{0, 2, 0}, {1, 2, 0}, {-2, -2, 0}, {2, 2, 0}, {-1, -2, 0},
|
|
{0, -1, 0}, {1, -1, 0}, {-2, -1, 0}, {-1, -1, 0}, {0, 0, 1},
|
|
{1, 0, 1}, {2, 0, 1}, {-1, 0, 1}, {0, 1, 1}, {1, 1, 1},
|
|
{2, 1, 1}, {-1, 1, 1}, {0, 2, 1}, {1, 2, 1}, {2, 2, 1},
|
|
{-1, -2, 1}, {-1, -2, -3}, {-1, 2, 1}, {3, 2, 1}, {0, -1, 1},
|
|
{1, -1, 1}, {-2, -1, 1}, {-2, -1, -3}, {2, -1, 1}, {2, 3, 1},
|
|
{-1, -1, 1}, {0, 0, -2}, {0, 0, 2}, {1, 0, 2}, {-2, 0, -2},
|
|
{2, 0, 2}, {-1, 0, -2}, {0, 1, 2}, {1, 1, 2}, {2, 1, 2},
|
|
{-1, 1, -2}, {-1, 1, 2}, {-1, -3, -2}, {3, 1, 2}, {0, -2, -2},
|
|
{0, 2, 2}, {1, 2, 2}, {-2, -2, -2}, {2, 2, 2}, {-1, -2, -2},
|
|
{0, -1, -2}, {1, -1, -2}, {1, -1, 2}, {1, 3, 2}, {-3, -1, -2},
|
|
{-2, -1, -2}, {-1, -1, -2}, {0, 0, -1}, {1, 0, -1}, {-2, 0, -1},
|
|
{-1, 0, -1}, {0, 1, -1}, {1, 1, -1}, {-2, 1, -1}, {-2, -3, -1},
|
|
{2, 1, -1}, {2, 1, 3}, {-1, 1, -1}, {0, -2, -1}, {1, -2, -1},
|
|
{1, 2, -1}, {1, 2, 3}, {-3, -2, -1}, {-2, -2, -1}, {-1, -2, -1},
|
|
{0, -1, -1}, {1, -1, -1}, {-2, -1, -1}, {-1, -1, -1},
|
|
};
|
|
long ref_bz_map[65] = {0, 1, 2, 4, 5, 6, 7, 8, 9, 11, 12, 14, 15,
|
|
16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28,
|
|
29, 30, 34, 35, 36, 40, 41, 43, 44, 46, 47, 48, 49,
|
|
50, 54, 56, 57, 59, 60, 61, 65, 66, 67, 68, 69, 70,
|
|
71, 72, 73, 77, 78, 79, 83, 84, 85, 86, 87, 88, 89};
|
|
long ref_bzg2grg[89] = {
|
|
0, 1, 2, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 11, 12, 13, 14,
|
|
15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 27, 27, 27, 28, 29,
|
|
30, 30, 30, 30, 31, 32, 32, 33, 34, 34, 35, 36, 37, 38, 39, 39, 39, 39,
|
|
40, 40, 41, 42, 42, 43, 44, 45, 45, 45, 45, 46, 47, 48, 49, 50, 51, 52,
|
|
53, 54, 54, 54, 54, 55, 56, 57, 57, 57, 57, 58, 59, 60, 61, 62, 63};
|
|
double rec_lattice[3][3] = {{-1, 1, 1}, {1, -1, 1}, {1, 1, -1}};
|
|
long PS[3] = {0, 0, 0};
|
|
long Q[3][3] = {{1, 0, 0}, {0, 1, 0}, {0, 0, 1}};
|
|
long bz_grid_addresses[125][3];
|
|
long bz_map[65];
|
|
long bzg2grg[125];
|
|
long bz_size, i, j;
|
|
|
|
bz_size = gridsys_get_bz_grid_addresses(bz_grid_addresses, bz_map, bzg2grg,
|
|
D_diag, Q, PS, rec_lattice, 2);
|
|
ASSERT_EQ(89, bz_size);
|
|
for (i = 0; i < 89; i++) {
|
|
for (j = 0; j < 3; j++) {
|
|
ASSERT_EQ(ref_bz_addresses[i][j], bz_grid_addresses[i][j]);
|
|
}
|
|
}
|
|
for (i = 0; i < 65; i++) {
|
|
ASSERT_EQ(ref_bz_map[i], bz_map[i]);
|
|
}
|
|
for (i = 0; i < 89; i++) {
|
|
ASSERT_EQ(ref_bzg2grg[i], bzg2grg[i]);
|
|
}
|
|
}
|
|
|
|
/**
|
|
* @brief gridsys_get_bz_grid_addresses by wurtzite
|
|
* Return BZ grid addresses
|
|
*/
|
|
TEST(test_gridsys, test_gridsys_get_bz_grid_addresses_wurtzite_553) {
|
|
long ref_bz_addresses[93][3] = {
|
|
{0, 0, 0}, {1, 0, 0}, {2, 0, 0}, {-2, 0, 0}, {-1, 0, 0},
|
|
{0, 1, 0}, {1, 1, 0}, {2, 1, 0}, {-3, 1, 0}, {-2, 1, 0},
|
|
{-1, 1, 0}, {0, 2, 0}, {1, 2, 0}, {1, -3, 0}, {2, -3, 0},
|
|
{-3, 2, 0}, {-2, 2, 0}, {-1, 2, 0}, {0, -2, 0}, {1, -2, 0},
|
|
{2, -2, 0}, {-2, 3, 0}, {3, -2, 0}, {-1, -2, 0}, {-1, 3, 0},
|
|
{0, -1, 0}, {1, -1, 0}, {2, -1, 0}, {-2, -1, 0}, {3, -1, 0},
|
|
{-1, -1, 0}, {0, 0, 1}, {1, 0, 1}, {2, 0, 1}, {-2, 0, 1},
|
|
{-1, 0, 1}, {0, 1, 1}, {1, 1, 1}, {2, 1, 1}, {-3, 1, 1},
|
|
{-2, 1, 1}, {-1, 1, 1}, {0, 2, 1}, {1, 2, 1}, {1, -3, 1},
|
|
{2, -3, 1}, {-3, 2, 1}, {-2, 2, 1}, {-1, 2, 1}, {0, -2, 1},
|
|
{1, -2, 1}, {2, -2, 1}, {-2, 3, 1}, {3, -2, 1}, {-1, -2, 1},
|
|
{-1, 3, 1}, {0, -1, 1}, {1, -1, 1}, {2, -1, 1}, {-2, -1, 1},
|
|
{3, -1, 1}, {-1, -1, 1}, {0, 0, -1}, {1, 0, -1}, {2, 0, -1},
|
|
{-2, 0, -1}, {-1, 0, -1}, {0, 1, -1}, {1, 1, -1}, {2, 1, -1},
|
|
{-3, 1, -1}, {-2, 1, -1}, {-1, 1, -1}, {0, 2, -1}, {1, 2, -1},
|
|
{1, -3, -1}, {2, -3, -1}, {-3, 2, -1}, {-2, 2, -1}, {-1, 2, -1},
|
|
{0, -2, -1}, {1, -2, -1}, {2, -2, -1}, {-2, 3, -1}, {3, -2, -1},
|
|
{-1, -2, -1}, {-1, 3, -1}, {0, -1, -1}, {1, -1, -1}, {2, -1, -1},
|
|
{-2, -1, -1}, {3, -1, -1}, {-1, -1, -1}};
|
|
long ref_bz_map[76] = {0, 1, 2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 14,
|
|
16, 17, 18, 19, 20, 21, 23, 25, 26, 27, 28, 30, 31,
|
|
32, 33, 34, 35, 36, 37, 38, 40, 41, 42, 43, 45, 47,
|
|
48, 49, 50, 51, 52, 54, 56, 57, 58, 59, 61, 62, 63,
|
|
64, 65, 66, 67, 68, 69, 71, 72, 73, 74, 76, 78, 79,
|
|
80, 81, 82, 83, 85, 87, 88, 89, 90, 92, 93};
|
|
long ref_bzg2grg[93] = {
|
|
0, 1, 2, 3, 4, 5, 6, 7, 7, 8, 9, 10, 11, 11, 12, 12,
|
|
13, 14, 15, 16, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 25,
|
|
26, 27, 28, 29, 30, 31, 32, 32, 33, 34, 35, 36, 36, 37, 37, 38,
|
|
39, 40, 41, 42, 43, 43, 44, 44, 45, 46, 47, 48, 48, 49, 50, 51,
|
|
52, 53, 54, 55, 56, 57, 57, 58, 59, 60, 61, 61, 62, 62, 63, 64,
|
|
65, 66, 67, 68, 68, 69, 69, 70, 71, 72, 73, 73, 74};
|
|
double rec_lattice[3][3] = {{0.3214400514304082, 0.0, 0.0},
|
|
{0.1855835002216734, 0.3711670004433468, 0.0},
|
|
{0.0, 0.0, 0.20088388911209323}};
|
|
long PS[3] = {0, 0, 0};
|
|
long D_diag[3] = {5, 5, 3};
|
|
long Q[3][3] = {{1, 0, 0}, {0, 1, 0}, {0, 0, 1}};
|
|
long bz_grid_addresses[144][3];
|
|
long bz_map[76];
|
|
long bzg2grg[144];
|
|
long bz_size, i, j;
|
|
|
|
bz_size = gridsys_get_bz_grid_addresses(bz_grid_addresses, bz_map, bzg2grg,
|
|
D_diag, Q, PS, rec_lattice, 2);
|
|
ASSERT_EQ(93, bz_size);
|
|
for (i = 0; i < 93; i++) {
|
|
for (j = 0; j < 3; j++) {
|
|
ASSERT_EQ(ref_bz_addresses[i][j], bz_grid_addresses[i][j]);
|
|
}
|
|
}
|
|
for (i = 0; i < 76; i++) {
|
|
ASSERT_EQ(ref_bz_map[i], bz_map[i]);
|
|
}
|
|
for (i = 0; i < 93; i++) {
|
|
ASSERT_EQ(ref_bzg2grg[i], bzg2grg[i]);
|
|
}
|
|
}
|
|
|
|
/**
|
|
* @brief gridsys_get_bz_grid_addresses by wurtzite in GR-grid
|
|
*/
|
|
TEST(test_gridsys, test_gridsys_get_bz_grid_addresses_wurtzite_grg) {
|
|
long ref_bz_addresses[93][3] = {
|
|
{0, 0, 0}, {0, 1, 0}, {0, 2, 0}, {0, -2, 0}, {0, -1, 0},
|
|
{0, 0, 1}, {0, 1, 1}, {5, 1, -14}, {0, -3, 1}, {5, 2, -14},
|
|
{0, -2, 1}, {0, -1, 1}, {-1, 0, 2}, {-1, 1, 2}, {-1, 2, 2},
|
|
{-1, -2, 2}, {-1, 3, 2}, {-1, -1, 2}, {-1, 0, 3}, {-1, 1, 3},
|
|
{-1, 2, 3}, {-1, -3, 3}, {-1, -2, 3}, {-1, -1, 3}, {4, 0, -11},
|
|
{4, 1, -11}, {4, 2, -11}, {4, 3, -11}, {-1, -2, 4}, {4, -1, -11},
|
|
{-1, -1, 4}, {-2, 0, 5}, {-2, 1, 5}, {-2, 2, 5}, {-2, -2, 5},
|
|
{-2, -1, 5}, {-2, 0, 6}, {-2, 1, 6}, {3, 1, -9}, {-2, -3, 6},
|
|
{3, 2, -9}, {-2, -2, 6}, {-2, -1, 6}, {3, 0, -8}, {3, 1, -8},
|
|
{3, 2, -8}, {3, -2, -8}, {3, 3, -8}, {3, -1, -8}, {-3, 0, 8},
|
|
{-3, 1, 8}, {-3, 2, 8}, {-3, -3, 8}, {-3, -2, 8}, {-3, -1, 8},
|
|
{2, 0, -6}, {2, 1, -6}, {2, 2, -6}, {2, 3, -6}, {-3, -2, 9},
|
|
{2, -1, -6}, {-3, -1, 9}, {2, 0, -5}, {2, 1, -5}, {2, 2, -5},
|
|
{2, -2, -5}, {2, -1, -5}, {-4, 0, 11}, {-4, 1, 11}, {1, 1, -4},
|
|
{-4, -3, 11}, {1, 2, -4}, {-4, -2, 11}, {-4, -1, 11}, {1, 0, -3},
|
|
{1, 1, -3}, {1, 2, -3}, {1, -2, -3}, {1, 3, -3}, {1, -1, -3},
|
|
{1, 0, -2}, {1, 1, -2}, {1, 2, -2}, {1, -3, -2}, {1, -2, -2},
|
|
{1, -1, -2}, {0, 0, -1}, {0, 1, -1}, {0, 2, -1}, {0, 3, -1},
|
|
{-5, -2, 14}, {0, -1, -1}, {-5, -1, 14}};
|
|
long ref_bz_map[76] = {0, 1, 2, 3, 4, 5, 6, 8, 10, 11, 12, 13, 14,
|
|
15, 17, 18, 19, 20, 22, 23, 24, 25, 26, 27, 29, 31,
|
|
32, 33, 34, 35, 36, 37, 39, 41, 42, 43, 44, 45, 46,
|
|
48, 49, 50, 51, 53, 54, 55, 56, 57, 58, 60, 62, 63,
|
|
64, 65, 66, 67, 68, 70, 72, 73, 74, 75, 76, 77, 79,
|
|
80, 81, 82, 84, 85, 86, 87, 88, 89, 91, 93};
|
|
long ref_bzg2grg[93] = {
|
|
0, 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 10, 11, 12, 13,
|
|
13, 14, 15, 16, 17, 17, 18, 19, 20, 21, 22, 23, 23, 24, 24, 25,
|
|
26, 27, 28, 29, 30, 31, 31, 32, 32, 33, 34, 35, 36, 37, 38, 38,
|
|
39, 40, 41, 42, 42, 43, 44, 45, 46, 47, 48, 48, 49, 49, 50, 51,
|
|
52, 53, 54, 55, 56, 56, 57, 57, 58, 59, 60, 61, 62, 63, 63, 64,
|
|
65, 66, 67, 67, 68, 69, 70, 71, 72, 73, 73, 74, 74};
|
|
double rec_lattice[3][3] = {{0.3214400514304082, 0.0, 0.0},
|
|
{0.1855835002216734, 0.3711670004433468, 0.0},
|
|
{0.0, 0.0, 0.20088388911209323}};
|
|
long PS[3] = {0, 0, 0};
|
|
long D_diag[3] = {1, 5, 15};
|
|
long Q[3][3] = {{-1, 0, -6}, {0, -1, 0}, {-1, 0, -5}};
|
|
long bz_grid_addresses[144][3];
|
|
long bz_map[76];
|
|
long bzg2grg[144];
|
|
long bz_size, i, j;
|
|
|
|
bz_size = gridsys_get_bz_grid_addresses(bz_grid_addresses, bz_map, bzg2grg,
|
|
D_diag, Q, PS, rec_lattice, 2);
|
|
ASSERT_EQ(93, bz_size);
|
|
for (i = 0; i < 93; i++) {
|
|
for (j = 0; j < 3; j++) {
|
|
ASSERT_EQ(ref_bz_addresses[i][j], bz_grid_addresses[i][j]);
|
|
}
|
|
}
|
|
for (i = 0; i < 76; i++) {
|
|
ASSERT_EQ(ref_bz_map[i], bz_map[i]);
|
|
}
|
|
for (i = 0; i < 93; i++) {
|
|
ASSERT_EQ(ref_bzg2grg[i], bzg2grg[i]);
|
|
}
|
|
}
|
|
|
|
/**
|
|
* @brief gridsys_get_triplets_at_q by wurtzite rotations
|
|
* @details Four patterns, is_time_reversal x swappable, are tested.
|
|
*/
|
|
TEST(test_gridsys, test_gridsys_get_triplets_at_q_wurtzite) {
|
|
long D_diag[3] = {3, 3, 4};
|
|
long grid_point = 1;
|
|
long map_triplets[36], map_q[36];
|
|
long i, j, k, num_triplets;
|
|
long ref_num_triplets[2][2] = {{12, 18}, {14, 24}};
|
|
long is_time_reversal[2] = {1, 0};
|
|
long swappable[2] = {1, 0};
|
|
long count = 0;
|
|
long ref_map_triplets[4][36] = {
|
|
{0, 1, 0, 3, 3, 5, 5, 3, 3, 9, 10, 9, 12, 12, 14, 14, 12, 12,
|
|
18, 19, 18, 21, 21, 23, 23, 21, 21, 9, 10, 9, 12, 12, 14, 14, 12, 12},
|
|
{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, 0, 3, 3, 5, 5, 3, 3, 9, 10, 11,
|
|
12, 13, 14, 14, 12, 13, 18, 19, 18, 21, 21, 23,
|
|
23, 21, 21, 11, 10, 9, 13, 12, 14, 14, 13, 12},
|
|
{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}};
|
|
long ref_map_q[4][36] = {
|
|
{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, 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}};
|
|
|
|
for (i = 0; i < 2; i++) {
|
|
for (j = 0; j < 2; j++) {
|
|
num_triplets = gridsys_get_triplets_at_q(
|
|
map_triplets, map_q, grid_point, D_diag, is_time_reversal[i],
|
|
12, wurtzite_rec_rotations_without_time_reversal, swappable[j]);
|
|
ASSERT_EQ(ref_num_triplets[i][j], num_triplets);
|
|
for (k = 0; k < 36; k++) {
|
|
ASSERT_EQ(ref_map_triplets[count][k], map_triplets[k]);
|
|
ASSERT_EQ(ref_map_q[count][k], map_q[k]);
|
|
}
|
|
count++;
|
|
}
|
|
}
|
|
}
|
|
|
|
/**
|
|
* @brief gridsys_get_triplets_at_q by AgNO2 rotations
|
|
* @details Four patterns, is_time_reversal x swappable, are tested.
|
|
*/
|
|
TEST(test_gridsys, test_gridsys_get_triplets_at_q_AgNO2) {
|
|
long D_diag[3] = {2, 2, 8};
|
|
long grid_point = 1;
|
|
long map_triplets[32], map_q[32];
|
|
long i, j, k, num_triplets;
|
|
long ref_num_triplets[2][2] = {{8, 16}, {12, 24}};
|
|
long is_time_reversal[2] = {1, 0};
|
|
long swappable[2] = {1, 0};
|
|
long count = 0;
|
|
long ref_map_triplets[4][32] = {
|
|
{0, 0, 2, 2, 4, 4, 6, 6, 8, 8, 10, 10, 12, 12, 6, 6,
|
|
16, 16, 2, 2, 12, 12, 6, 6, 8, 8, 10, 10, 4, 4, 6, 6},
|
|
{0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 6, 7,
|
|
16, 17, 2, 3, 12, 13, 6, 7, 8, 9, 10, 11, 4, 5, 6, 7},
|
|
{0, 0, 2, 2, 4, 5, 6, 7, 8, 9, 10, 10, 12, 13, 7, 6,
|
|
16, 16, 2, 2, 13, 12, 6, 7, 9, 8, 10, 10, 5, 4, 7, 6},
|
|
{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}};
|
|
long ref_map_q[4][32] = {
|
|
{0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 6, 7,
|
|
16, 17, 2, 3, 12, 13, 6, 7, 8, 9, 10, 11, 4, 5, 6, 7},
|
|
{0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 6, 7,
|
|
16, 17, 2, 3, 12, 13, 6, 7, 8, 9, 10, 11, 4, 5, 6, 7},
|
|
{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},
|
|
{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}};
|
|
|
|
for (i = 0; i < 2; i++) {
|
|
for (j = 0; j < 2; j++) {
|
|
num_triplets = gridsys_get_triplets_at_q(
|
|
map_triplets, map_q, grid_point, D_diag, is_time_reversal[i], 4,
|
|
AgNO2_tilde_rec_rotations_without_time_reversal_mesh12,
|
|
swappable[j]);
|
|
ASSERT_EQ(ref_num_triplets[i][j], num_triplets);
|
|
for (k = 0; k < 32; k++) {
|
|
ASSERT_EQ(ref_map_triplets[count][k], map_triplets[k]);
|
|
ASSERT_EQ(ref_map_q[count][k], map_q[k]);
|
|
}
|
|
count++;
|
|
}
|
|
}
|
|
}
|
|
|
|
/**
|
|
* @brief gridsys_get_triplets_at_q by wurtzite rotations with and without
|
|
* force_SNF (i.e., transformed or not transformed rotations)
|
|
* @details Four patterns, is_time_reversal x swappable, are tested.
|
|
* The lattices generated with and without force_SNF are the same.
|
|
* Therefore numbers of unique triplets should agree, which is this test.
|
|
*/
|
|
TEST(test_gridsys, test_gridsys_get_triplets_at_q_wurtzite_force_SNF) {
|
|
long D_diag[2][3] = {{1, 5, 15}, {5, 5, 3}};
|
|
long grid_point = 1;
|
|
long map_triplets[75], map_q[75];
|
|
long i, j, k, ll, num_triplets;
|
|
long ref_unique_elems[4][2] = {{18, 30}, {24, 45}, {30, 30}, {45, 45}};
|
|
long is_time_reversal[2] = {1, 0};
|
|
long swappable[2] = {1, 0};
|
|
long rec_rotations[2][12][3][3];
|
|
|
|
for (i = 0; i < 2; i++) {
|
|
for (j = 0; j < 12; j++) {
|
|
for (k = 0; k < 3; k++) {
|
|
for (ll = 0; ll < 3; ll++) {
|
|
if (i == 0) {
|
|
rec_rotations[i][j][k][ll] =
|
|
wurtzite_tilde_rec_rotations_without_time_reversal
|
|
[j][k][ll];
|
|
} else {
|
|
rec_rotations[i][j][k][ll] =
|
|
wurtzite_rec_rotations_without_time_reversal[j][k]
|
|
[ll];
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
for (i = 0; i < 2; i++) { // force_SNF True or False
|
|
for (j = 0; j < 2; j++) { // swappable
|
|
for (k = 0; k < 2; k++) { // is_time_reversal
|
|
num_triplets = gridsys_get_triplets_at_q(
|
|
map_triplets, map_q, grid_point, D_diag[i],
|
|
is_time_reversal[k], 12, rec_rotations[i], swappable[j]);
|
|
ASSERT_EQ(ref_unique_elems[j * 2 + k][0], num_triplets);
|
|
ASSERT_EQ(ref_unique_elems[j * 2 + k][0],
|
|
get_num_unique_elems(map_triplets, 75));
|
|
ASSERT_EQ(ref_unique_elems[j * 2 + k][1],
|
|
get_num_unique_elems(map_q, 75));
|
|
}
|
|
}
|
|
}
|
|
}
|
|
|
|
/**
|
|
* @brief gridsys_get_BZ_triplets_at_q by wurtzite rotations with and
|
|
* without force_SNF (i.e., transformed or not transformed rotations)
|
|
* @details Four patterns, is_time_reversal x swappable, are tested.
|
|
*/
|
|
TEST(test_gridsys, test_gridsys_get_bz_triplets_at_q_wurtzite_force_SNF) {
|
|
long ref_triplets[2][8][45][3] = {
|
|
{{{1, 0, 4}, {1, 1, 3}, {1, 2, 2}, {1, 5, 91}, {1, 7, 90},
|
|
{1, 10, 87}, {1, 12, 85}, {1, 13, 84}, {1, 14, 83}, {1, 18, 79},
|
|
{1, 19, 77}, {1, 23, 74}, {1, 31, 66}, {1, 32, 65}, {1, 33, 64},
|
|
{1, 36, 60}, {1, 38, 59}, {1, 41, 56}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}},
|
|
{{1, 0, 4}, {1, 1, 3}, {1, 2, 2}, {1, 5, 91}, {1, 7, 90},
|
|
{1, 8, 88}, {1, 10, 87}, {1, 11, 86}, {1, 12, 85}, {1, 13, 84},
|
|
{1, 14, 83}, {1, 15, 81}, {1, 17, 80}, {1, 18, 79}, {1, 19, 77},
|
|
{1, 23, 74}, {1, 31, 66}, {1, 32, 65}, {1, 33, 64}, {1, 34, 63},
|
|
{1, 35, 62}, {1, 36, 60}, {1, 38, 59}, {1, 41, 56}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}},
|
|
{{1, 0, 4}, {1, 1, 3}, {1, 2, 2}, {1, 3, 1}, {1, 4, 0},
|
|
{1, 5, 91}, {1, 7, 90}, {1, 8, 88}, {1, 10, 87}, {1, 11, 86},
|
|
{1, 12, 85}, {1, 13, 84}, {1, 14, 83}, {1, 15, 81}, {1, 17, 80},
|
|
{1, 18, 79}, {1, 19, 77}, {1, 21, 76}, {1, 22, 75}, {1, 23, 74},
|
|
{1, 31, 66}, {1, 32, 65}, {1, 33, 64}, {1, 34, 63}, {1, 35, 62},
|
|
{1, 36, 60}, {1, 38, 59}, {1, 39, 57}, {1, 41, 56}, {1, 42, 55},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}},
|
|
{{1, 0, 4}, {1, 1, 3}, {1, 2, 2}, {1, 3, 1}, {1, 4, 0},
|
|
{1, 5, 91}, {1, 7, 90}, {1, 8, 88}, {1, 10, 87}, {1, 11, 86},
|
|
{1, 12, 85}, {1, 13, 84}, {1, 14, 83}, {1, 15, 81}, {1, 17, 80},
|
|
{1, 18, 79}, {1, 19, 77}, {1, 21, 76}, {1, 22, 75}, {1, 23, 74},
|
|
{1, 31, 66}, {1, 32, 65}, {1, 33, 64}, {1, 34, 63}, {1, 35, 62},
|
|
{1, 36, 60}, {1, 38, 59}, {1, 39, 57}, {1, 41, 56}, {1, 42, 55},
|
|
{1, 43, 54}, {1, 44, 53}, {1, 45, 52}, {1, 46, 50}, {1, 48, 49},
|
|
{1, 62, 35}, {1, 63, 34}, {1, 64, 33}, {1, 65, 32}, {1, 66, 31},
|
|
{1, 67, 29}, {1, 69, 28}, {1, 70, 26}, {1, 72, 25}, {1, 73, 24}},
|
|
{{1, 0, 4}, {1, 1, 3}, {1, 2, 2}, {1, 5, 30}, {1, 6, 28},
|
|
{1, 10, 25}, {1, 11, 23}, {1, 13, 21}, {1, 16, 19}, {1, 31, 66},
|
|
{1, 32, 65}, {1, 33, 64}, {1, 36, 92}, {1, 37, 90}, {1, 41, 87},
|
|
{1, 42, 85}, {1, 44, 83}, {1, 47, 81}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}},
|
|
{{1, 0, 4}, {1, 1, 3}, {1, 2, 2}, {1, 5, 30}, {1, 6, 28},
|
|
{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},
|
|
{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}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}},
|
|
{{1, 0, 4}, {1, 1, 3}, {1, 2, 2}, {1, 3, 1}, {1, 4, 0},
|
|
{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},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}},
|
|
{{1, 0, 4}, {1, 1, 3}, {1, 2, 2}, {1, 3, 1}, {1, 4, 0},
|
|
{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}}},
|
|
{{
|
|
{8, 0, 89}, {8, 1, 88}, {8, 2, 87}, {8, 3, 86}, {9, 4, 92},
|
|
{8, 5, 84}, {8, 6, 82}, {8, 8, 81}, {8, 10, 80}, {8, 11, 85},
|
|
{8, 12, 78}, {8, 13, 76}, {8, 14, 75}, {8, 17, 79}, {8, 19, 71},
|
|
{8, 20, 69}, {9, 22, 67}, {8, 24, 65}, {8, 27, 62}, {8, 29, 66},
|
|
{8, 31, 58}, {8, 32, 57}, {8, 40, 50}, {8, 48, 48}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
},
|
|
{
|
|
{8, 0, 89}, {8, 1, 88}, {8, 2, 87}, {8, 3, 86}, {9, 4, 92},
|
|
{8, 5, 84}, {8, 6, 82}, {8, 8, 81}, {8, 10, 80}, {8, 11, 85},
|
|
{8, 12, 78}, {8, 13, 76}, {8, 14, 75}, {8, 17, 79}, {8, 19, 71},
|
|
{8, 20, 69}, {9, 22, 67}, {8, 24, 65}, {8, 27, 62}, {8, 29, 66},
|
|
{8, 31, 58}, {8, 32, 57}, {8, 40, 50}, {8, 48, 48}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
},
|
|
{
|
|
{8, 0, 89}, {8, 1, 88}, {8, 2, 87}, {8, 3, 86}, {9, 4, 92},
|
|
{8, 5, 84}, {8, 6, 82}, {8, 8, 81}, {8, 10, 80}, {8, 11, 85},
|
|
{8, 12, 78}, {8, 13, 76}, {8, 14, 75}, {8, 16, 74}, {8, 17, 79},
|
|
{8, 19, 71}, {8, 20, 69}, {9, 22, 67}, {9, 23, 73}, {8, 24, 65},
|
|
{8, 25, 64}, {8, 27, 62}, {8, 29, 66}, {8, 31, 58}, {8, 32, 57},
|
|
{8, 33, 56}, {8, 34, 55}, {8, 40, 50}, {9, 41, 49}, {9, 42, 54},
|
|
{8, 43, 46}, {8, 44, 45}, {8, 48, 48}, {8, 50, 40}, {8, 51, 38},
|
|
{9, 53, 36}, {8, 58, 31}, {9, 61, 35}, {8, 62, 27}, {8, 63, 26},
|
|
{8, 71, 19}, {9, 72, 18}, {8, 79, 17}, {8, 81, 8}, {8, 89, 0},
|
|
},
|
|
{
|
|
{8, 0, 89}, {8, 1, 88}, {8, 2, 87}, {8, 3, 86}, {9, 4, 92},
|
|
{8, 5, 84}, {8, 6, 82}, {8, 8, 81}, {8, 10, 80}, {8, 11, 85},
|
|
{8, 12, 78}, {8, 13, 76}, {8, 14, 75}, {8, 16, 74}, {8, 17, 79},
|
|
{8, 19, 71}, {8, 20, 69}, {9, 22, 67}, {9, 23, 73}, {8, 24, 65},
|
|
{8, 25, 64}, {8, 27, 62}, {8, 29, 66}, {8, 31, 58}, {8, 32, 57},
|
|
{8, 33, 56}, {8, 34, 55}, {8, 40, 50}, {9, 41, 49}, {9, 42, 54},
|
|
{8, 43, 46}, {8, 44, 45}, {8, 48, 48}, {8, 50, 40}, {8, 51, 38},
|
|
{9, 53, 36}, {8, 58, 31}, {9, 61, 35}, {8, 62, 27}, {8, 63, 26},
|
|
{8, 71, 19}, {9, 72, 18}, {8, 79, 17}, {8, 81, 8}, {8, 89, 0},
|
|
},
|
|
{
|
|
{7, 0, 28}, {8, 1, 27}, {8, 2, 26}, {8, 5, 22}, {8, 6, 20},
|
|
{7, 8, 19}, {7, 11, 16}, {7, 13, 15}, {7, 17, 17}, {7, 31, 90},
|
|
{8, 32, 89}, {8, 33, 88}, {8, 36, 84}, {8, 37, 82}, {7, 39, 81},
|
|
{7, 42, 78}, {7, 44, 77}, {7, 48, 79}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
},
|
|
{
|
|
{7, 0, 28}, {8, 1, 27}, {8, 2, 26}, {8, 5, 22}, {8, 6, 20},
|
|
{7, 8, 19}, {7, 11, 16}, {7, 13, 15}, {7, 17, 17}, {7, 31, 90},
|
|
{8, 32, 89}, {8, 33, 88}, {8, 36, 84}, {8, 37, 82}, {7, 39, 81},
|
|
{7, 42, 78}, {7, 44, 77}, {7, 48, 79}, {7, 49, 71}, {7, 50, 70},
|
|
{8, 53, 67}, {7, 56, 65}, {8, 58, 63}, {7, 59, 62}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
},
|
|
{
|
|
{7, 0, 28}, {8, 1, 27}, {8, 2, 26}, {8, 5, 22}, {8, 6, 20},
|
|
{7, 8, 19}, {7, 11, 16}, {7, 13, 15}, {7, 17, 17}, {7, 18, 9},
|
|
{7, 19, 8}, {8, 22, 5}, {7, 25, 3}, {8, 27, 1}, {7, 28, 0},
|
|
{7, 31, 90}, {8, 32, 89}, {8, 33, 88}, {8, 36, 84}, {8, 37, 82},
|
|
{7, 39, 81}, {7, 42, 78}, {7, 44, 77}, {7, 48, 79}, {7, 49, 71},
|
|
{7, 50, 70}, {8, 53, 67}, {7, 56, 65}, {8, 58, 63}, {7, 59, 62},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
{0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0}, {0, 0, 0},
|
|
},
|
|
{
|
|
{7, 0, 28}, {8, 1, 27}, {8, 2, 26}, {8, 5, 22}, {8, 6, 20},
|
|
{7, 8, 19}, {7, 11, 16}, {7, 13, 15}, {7, 17, 17}, {7, 18, 9},
|
|
{7, 19, 8}, {8, 22, 5}, {7, 25, 3}, {8, 27, 1}, {7, 28, 0},
|
|
{7, 31, 90}, {8, 32, 89}, {8, 33, 88}, {8, 36, 84}, {8, 37, 82},
|
|
{7, 39, 81}, {7, 42, 78}, {7, 44, 77}, {7, 48, 79}, {7, 49, 71},
|
|
{7, 50, 70}, {8, 53, 67}, {7, 56, 65}, {8, 58, 63}, {7, 59, 62},
|
|
{7, 62, 59}, {8, 63, 58}, {8, 64, 57}, {8, 67, 53}, {8, 68, 51},
|
|
{7, 70, 50}, {7, 73, 47}, {7, 75, 46}, {7, 79, 48}, {7, 80, 40},
|
|
{7, 81, 39}, {8, 84, 36}, {7, 87, 34}, {8, 89, 32}, {7, 90, 31},
|
|
}}};
|
|
long ref_ir_weights[2][8][45] = {
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{{2, 2, 1, 8, 4, 8, 4, 8, 8, 4, 4, 2, 4, 4, 2, 4, 2, 4, 0, 0, 0, 0, 0,
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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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{2, 2, 1, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 4, 2,
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4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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{1, 1, 1, 1, 1, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 2, 2, 2, 2, 2, 2, 2, 2,
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2, 2, 2, 2, 2, 2, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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{1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 1, 1, 1,
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1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2},
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{2, 2, 1, 4, 4, 2, 4, 2, 4, 4, 4, 2, 8, 8, 4, 8, 4, 8, 0, 0, 0, 0, 0,
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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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{2, 2, 1, 4, 4, 2, 4, 2, 4, 2, 2, 2, 2, 2, 4, 4, 4, 4, 4, 4, 4, 4, 4,
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4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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{1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 4, 4, 4,
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4, 4, 4, 4, 4, 4, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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{1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 2, 2, 2,
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2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2}},
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{{2, 4, 4, 4, 4, 4, 2, 2, 4, 4, 4, 4, 4, 2, 2, 4, 4, 2, 2, 4, 2, 4, 2,
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1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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{2, 4, 4, 4, 4, 4, 2, 2, 4, 4, 4, 4, 4, 2, 2, 4, 4, 2, 2, 4, 2, 4, 2,
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1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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{1, 2, 2, 2, 2, 2, 2, 1, 2, 2, 2, 2, 2, 2, 1, 1, 2, 2, 2, 2, 2, 1, 2,
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1, 2, 2, 2, 1, 2, 2, 2, 2, 1, 1, 2, 2, 1, 2, 1, 2, 1, 2, 1, 1, 1},
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{1, 2, 2, 2, 2, 2, 2, 1, 2, 2, 2, 2, 2, 2, 1, 1, 2, 2, 2, 2, 2, 1, 2,
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1, 2, 2, 2, 1, 2, 2, 2, 2, 1, 1, 2, 2, 1, 2, 1, 2, 1, 2, 1, 1, 1},
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{2, 4, 4, 4, 4, 2, 2, 2, 1, 4, 8, 8, 8, 8, 4, 4, 4, 2, 0, 0, 0, 0, 0,
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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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{2, 4, 4, 4, 4, 2, 2, 2, 1, 2, 4, 4, 4, 4, 2, 4, 4, 2, 4, 2, 4, 4, 4,
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2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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{1, 2, 2, 2, 2, 1, 2, 2, 1, 2, 1, 2, 2, 2, 1, 2, 4, 4, 4, 4, 2, 4, 4,
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2, 4, 2, 4, 4, 4, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0},
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{1, 2, 2, 2, 2, 1, 2, 2, 1, 2, 1, 2, 2, 2, 1, 1, 2, 2, 2, 2, 1, 2, 2,
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1, 2, 1, 2, 2, 2, 1, 1, 2, 2, 2, 2, 1, 2, 2, 1, 2, 1, 2, 2, 2, 1}}};
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long ref_num_triplets[2][8] = {{18, 24, 30, 45, 18, 24, 30, 45},
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{24, 24, 45, 45, 18, 24, 30, 45}};
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|
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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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{0.18558350022167336, 0.37116700044334666, 0.0},
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{0.0, 0.0, 0.20088388911209318}};
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long map_triplets[75], map_q[75], weights[75], ir_weights[75];
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long i, j, k, ll, count, num_triplets_1, num_triplets_2, bz_size, i_grgp,
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grid_point, ir_count;
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long grgp[2] = {1, 7};
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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[76];
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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] =
|
|
wurtzite_tilde_rec_rotations_without_time_reversal
|
|
[j][k][ll];
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} else {
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|
rec_rotations[i][j][k][ll] =
|
|
wurtzite_rec_rotations_without_time_reversal[j][k]
|
|
[ll];
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
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|
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|
for (i_grgp = 0; i_grgp < 2; i_grgp++) {
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|
count = 0;
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|
grid_point = grgp[i_grgp];
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|
for (i = 0; i < 2; i++) { // force_SNF True or False
|
|
bz_size = gridsys_get_bz_grid_addresses(bz_grid_addresses, bz_map,
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|
bzg2grg, D_diag[i], Q[i],
|
|
PS, rec_lattice, 2);
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|
ASSERT_EQ(93, bz_size);
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|
// for (ll = 0; ll < 93; ll++) {
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|
// printf("[%ld, %ld, %ld]\n", bz_grid_addresses[ll][0],
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|
// bz_grid_addresses[ll][1], bz_grid_addresses[ll][2]);
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|
// }
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|
for (j = 0; j < 2; j++) { // swappable
|
|
for (k = 0; k < 2; k++) { // is_time_reversal
|
|
num_triplets_1 = gridsys_get_triplets_at_q(
|
|
map_triplets, map_q, grid_point, D_diag[i],
|
|
is_time_reversal[k], 12, rec_rotations[i],
|
|
swappable[j]);
|
|
for (ll = 0; ll < 75; ll++) {
|
|
weights[ll] = 0;
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|
ir_weights[ll] = 0;
|
|
}
|
|
for (ll = 0; ll < 75; ll++) {
|
|
weights[map_triplets[ll]]++;
|
|
}
|
|
ir_count = 0;
|
|
for (ll = 0; ll < 75; ll++) {
|
|
if (weights[ll] > 0) {
|
|
ir_weights[ir_count] = weights[ll];
|
|
ir_count++;
|
|
}
|
|
}
|
|
for (ll = 0; ll < num_triplets_1; ll++) {
|
|
ASSERT_EQ(ref_ir_weights[i_grgp][count][ll],
|
|
ir_weights[ll]);
|
|
}
|
|
num_triplets_2 = gridsys_get_bz_triplets_at_q(
|
|
triplets, bz_map[grid_point], bz_grid_addresses, bz_map,
|
|
map_triplets, 75, D_diag[i], Q[i], 2);
|
|
ASSERT_EQ(num_triplets_1, num_triplets_2);
|
|
ASSERT_EQ(num_triplets_1, ref_num_triplets[i_grgp][count]);
|
|
for (ll = 0; ll < num_triplets_2; ll++) {
|
|
// printf("%ld %ld %ld %ld [%ld %ld %ld] [%ld %ld
|
|
// %ld]\n", i,
|
|
// j, k, ll, ref_triplets[count][ll][0],
|
|
// ref_triplets[count][ll][1],
|
|
// ref_triplets[count][ll][2], triplets[ll][0],
|
|
// triplets[ll][1], triplets[ll][2]);
|
|
ASSERT_EQ(ref_triplets[i_grgp][count][ll][0],
|
|
triplets[ll][0]);
|
|
ASSERT_EQ(ref_triplets[i_grgp][count][ll][1],
|
|
triplets[ll][1]);
|
|
ASSERT_EQ(ref_triplets[i_grgp][count][ll][2],
|
|
triplets[ll][2]);
|
|
}
|
|
count++;
|
|
}
|
|
}
|
|
}
|
|
}
|
|
}
|