mirror of https://github.com/phonopy/phono3py.git
Minor refactoring of gridsys tests
This commit is contained in:
Atsushi Togo
parent
dd2f8ba978
commit
1aa1da1123
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@ -79,8 +79,7 @@ contains
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integer(c_long) :: PS(3, 2, 2)
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integer(c_long) :: grid_index
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integer(c_long) :: rotation(3, 3)
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integer :: i, j, k, rot_grid_index, ref_rot_grid_index, i_tilde, i_ps, i_rot
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integer :: rot_grid_indices(60, 8)
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integer :: rot_grid_index, ref_rot_grid_index, i_tilde, i_ps, i_rot
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rotation(:, :) = reshape([0, 1, 0, -1, 0, 0, 0, 0, -1], [3, 3])
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D_diag(:, :) = reshape([1, 5, 15, 5, 5, 3], [3, 2])
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@ -119,13 +118,12 @@ contains
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end subroutine test_gridsys_rotate_grid_index
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subroutine test_gridsys_rotate_bz_grid_index() bind(C)
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integer(c_long) :: address(3), d_address(3), rot_address(3), ref_d_address(3)
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integer(c_long) :: d_address(3), rot_address(3), ref_d_address(3)
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integer(c_long) :: D_diag(3, 2)
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integer(c_long) :: PS(3, 2, 2)
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integer(c_long) :: grid_index
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integer(c_long) :: rotation(3, 3)
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integer :: i, j, k, i_tilde, i_ps, i_rot, rot_bz_gp, bz_size
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integer :: rot_grid_indices(60, 8)
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integer :: i_tilde, i_ps, i_rot, rot_bz_gp, bz_size
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integer(c_long) :: Q(3, 3, 2)
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real(c_double) :: rec_lattice(3, 3)
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integer(c_long) :: bz_grid_addresses(3, 144)
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@ -180,7 +178,6 @@ contains
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integer(c_long) :: PS(3), D_diag(3), Q(3, 3), bz_grid_addresses(3, 144)
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integer(c_long) :: bz_map(76), bzg2grg(144)
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real(c_double) :: rec_lattice(3, 3)
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integer :: i, j
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integer(c_long) :: ref_bz_grid_addresses(3, 93)
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integer(c_long) :: ref_bz_map(76)
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@ -180,7 +180,7 @@ TEST(test_gridsys, test_gridsys_get_double_grid_address) {
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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, l;
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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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@ -188,7 +188,7 @@ TEST(test_gridsys, test_gridsys_get_grid_address_from_index) {
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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 (l = 0; l < 3; l++) {
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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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@ -208,9 +208,9 @@ TEST(test_gridsys, test_gridsys_get_double_grid_index) {
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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, l, grid_index;
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long i, j, k, ll, grid_index;
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for (l = 0; l < 8; l++) {
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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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@ -219,9 +219,9 @@ TEST(test_gridsys, test_gridsys_get_double_grid_index) {
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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[l]);
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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[l]));
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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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@ -361,13 +361,15 @@ TEST(test_gridsys, test_gridsys_rotate_bz_grid_index) {
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gridsys_get_double_grid_address(
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ref_d_address, bz_grid_addresses[rot_bz_gp],
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PS[i_tilde][i_ps]);
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printf("[%d-%d-%d-%d]\n", i_tilde, i_ps, i_rot, grid_index);
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// printf("[%d-%d-%d-%d]\n", i_tilde, i_ps, i_rot,
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// grid_index);
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for (i = 0; i < 3; i++) {
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printf("%d | %d | %d\n", d_address[i], ref_d_address[i],
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rot_address[i]);
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// printf("%d | %d | %d\n", d_address[i],
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// ref_d_address[i],
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// rot_address[i]);
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ASSERT_EQ(ref_d_address[i], rot_address[i]);
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}
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printf("------\n");
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// printf("------\n");
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}
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}
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}
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@ -380,7 +382,7 @@ TEST(test_gridsys, test_gridsys_rotate_bz_grid_index) {
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* reversal symmetry.
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*/
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TEST(test_gridsys, test_gridsys_get_reciprocal_point_group_rutile) {
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long i, j, k, num_R;
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long i, j, num_R;
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long rec_rotations[48][3][3];
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long is_time_reversal, is_found;
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@ -574,7 +576,7 @@ TEST(test_gridsys, test_gridsys_get_thm_relative_grid_address) {
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{{-1, -1, -1}, {1, 1, -1}, {1, -1, 1}},
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{{1, 1, -1}, {-1, -1, -1}, {-1, 1, 1}},
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{{1, -1, 1}, {-1, 1, 1}, {-1, -1, -1}}};
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long i, j, k, l, main_diagonal;
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long i, j, k, ll, main_diagonal;
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gridsys_get_thm_all_relative_grid_address(all_rel_grid_address);
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for (i = 0; i < 4; i++) {
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@ -583,9 +585,9 @@ TEST(test_gridsys, test_gridsys_get_thm_relative_grid_address) {
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ASSERT_EQ(i, main_diagonal);
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for (j = 0; j < 24; j++) {
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for (k = 0; k < 4; k++) {
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for (l = 0; l < 3; l++) {
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ASSERT_EQ(all_rel_grid_address[i][j][k][l],
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rel_grid_addresses[j][k][l]);
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for (ll = 0; ll < 3; ll++) {
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ASSERT_EQ(all_rel_grid_address[i][j][k][ll],
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rel_grid_addresses[j][k][ll]);
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}
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}
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}
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