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Add fortran interface and tests to gridsys_rotate_bz_grid_index

This commit is contained in:
Atsushi Togo 2023-02-02 22:33:52 +09:00
parent 08cea9e805
commit 8bcd533ef6
6 changed files with 438 additions and 148 deletions
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61
c/gridsys.c
View File

@ -100,22 +100,6 @@ long gridsys_transform_rotations(long (*transformed_rots)[3][3],
return succeeded;
}
double gridsys_get_thm_integration_weight(const double omega,
const double tetrahedra_omegas[24][4],
const char function) {
return thm_get_integration_weight(omega, tetrahedra_omegas, function);
}
void gridsys_get_thm_all_relative_grid_address(
long relative_grid_address[4][24][4][3]) {
thm_get_all_relative_grid_address(relative_grid_address);
}
long gridsys_get_thm_relative_grid_address(
long relative_grid_addresses[24][4][3], const double rec_lattice[3][3]) {
return thm_get_relative_grid_address(relative_grid_addresses, rec_lattice);
}
void gridsys_get_ir_grid_map(long *ir_grid_map, const long (*rotations)[3][3],
const long num_rot, const long D_diag[3],
const long PS[3]) {
@ -182,6 +166,35 @@ long gridsys_get_bz_grid_addresses(long (*bz_grid_addresses)[3], long *bz_map,
return size;
}
long gridsys_rotate_bz_grid_index(const long bz_grid_index,
const long rotation[3][3],
const long (*bz_grid_addresses)[3],
const long *bz_map, const long D_diag[3],
const long PS[3], const long bz_grid_type) {
ConstBZGrid *bzgrid;
long i, rot_bz_gp;
if ((bzgrid = (ConstBZGrid *)malloc(sizeof(ConstBZGrid))) == NULL) {
warning_print("Memory could not be allocated.");
return 0;
}
bzgrid->addresses = bz_grid_addresses;
bzgrid->gp_map = bz_map;
bzgrid->type = bz_grid_type;
for (i = 0; i < 3; i++) {
bzgrid->D_diag[i] = D_diag[i];
bzgrid->PS[i] = PS[i];
}
rot_bz_gp = bzg_rotate_grid_index(bz_grid_index, rotation, bzgrid);
free(bzgrid);
bzgrid = NULL;
return rot_bz_gp;
}
long gridsys_get_triplets_at_q(long *map_triplets, long *map_q,
const long grid_point, const long D_diag[3],
const long is_time_reversal, const long num_rot,
@ -226,6 +239,22 @@ long gridsys_get_bz_triplets_at_q(long (*triplets)[3], const long grid_point,
return num_ir;
}
double gridsys_get_thm_integration_weight(const double omega,
const double tetrahedra_omegas[24][4],
const char function) {
return thm_get_integration_weight(omega, tetrahedra_omegas, function);
}
void gridsys_get_thm_all_relative_grid_address(
long relative_grid_address[4][24][4][3]) {
thm_get_all_relative_grid_address(relative_grid_address);
}
long gridsys_get_thm_relative_grid_address(
long relative_grid_addresses[24][4][3], const double rec_lattice[3][3]) {
return thm_get_relative_grid_address(relative_grid_addresses, rec_lattice);
}
/* relative_grid_addresses are given as P multipled with those from */
/* dataset, i.e., */
/* np.dot(relative_grid_addresses, P.T) */

97
c/gridsys.h
View File

@ -112,7 +112,7 @@ long gridsys_get_grid_index_from_address(const long address[3],
* @param rotation Transformed rotation in reciprocal space tilde-R^T
* @param D_diag Numbers of divisions along a, b, c directions of GR-grid
* @param PS Shift in GR-grid
* @return * long
* @return long
*/
long gridsys_rotate_grid_index(const long grid_index, const long rotation[3][3],
const long D_diag[3], const long PS[3]);
@ -125,7 +125,7 @@ long gridsys_rotate_grid_index(const long grid_index, const long rotation[3][3],
* @param rotations Rotations in direct space {R}
* @param num_rot Number of given rotations |{R}|
* @param is_time_reversal With (1) or without (0) time reversal symmetry
* @return * long
* @return long
*/
long gridsys_get_reciprocal_point_group(long rec_rotations[48][3][3],
const long (*rotations)[3][3],
@ -161,40 +161,6 @@ long gridsys_transform_rotations(long (*transformed_rots)[3][3],
const long num_rot, const long D_diag[3],
const long Q[3][3]);
/**
* @brief Return integration weight of linear tetrahedron method
*
* @param omega A frequency point where integration weight is computed
* @param tetrahedra_omegas Frequencies at vertices of 6 tetrahedra
* @param function I (delta function) or J (theta function)
* @return double
*/
double gridsys_get_thm_integration_weight(const double omega,
const double tetrahedra_omegas[24][4],
const char function);
/**
* @brief Return predefined relative grid addresses of 4 different
* main diagonals for linear tetrahedron method
*
* @param relative_grid_address predefined relative grid addresses for linear
* tetrahedron method
*/
void gridsys_get_thm_all_relative_grid_address(
long relative_grid_address[4][24][4][3]);
/**
* @brief Return predefined relative grid addresses of main diagonal determined
* from reciprocal basis vectors for linear tetrahedron method
*
* @param relative_grid_addresses predefined relative grid addresses of given
* reciprocal basis vectors
* @param rec_lattice Reciprocal basis vectors in column vectors
* @return * long
*/
long gridsys_get_thm_relative_grid_address(
long relative_grid_addresses[24][4][3], const double rec_lattice[3][3]);
/**
* @brief Return mapping table from GR-grid points to GR-ir-grid points
*
@ -234,6 +200,27 @@ long gridsys_get_bz_grid_addresses(long (*bz_grid_addresses)[3], long *bz_map,
const double rec_lattice[3][3],
const long bz_grid_type);
/**
* @brief Return index of rotated bz grid point
*
* @param bz_grid_index BZ grid point index
* @param rotation Transformed rotation in reciprocal space tilde-R^T
* @param bz_grid_addresses BZ grid point adddresses
* @param bz_map List of accumulated numbers of BZ grid points from the
* first GR grid point to the last grid point. In type-II, [0, 1, 3, 4, ...]
* means multiplicities of [1, 2, 1, ...], with len(bz_map)=product(D_diag) + 1.
* @param D_diag Numbers of divisions along a, b, c directions of GR-grid
* @param PS Shift in GR-grid
* @param bz_grid_type Data structure type I (old and sparse) or II (new and
* dense, recommended) of bz_map
* @return long
*/
long gridsys_rotate_bz_grid_index(const long bz_grid_index,
const long rotation[3][3],
const long (*bz_grid_addresses)[3],
const long *bz_map, const long D_diag[3],
const long PS[3], const long bz_grid_type);
/**
* @brief Find independent q' of (q, q', q'') with given q.
*
@ -246,8 +233,8 @@ long gridsys_get_bz_grid_addresses(long (*bz_grid_addresses)[3], long *bz_map,
* @param is_time_reversal With (1) or without (0) time reversal symmetry
* @param num_rot Number of rotation matrices
* @param rec_rotations Transformed rotation matrices in reciprocal space
* @param swappable With (1) or without (0) permutation symmetry between q' and
* q''
* @param swappable With (1) or without (0) permutation symmetry between q'
* and q''
* @return long Number of unique element of map_triplets
*/
long gridsys_get_triplets_at_q(long *map_triplets, long *map_q,
@ -281,6 +268,40 @@ long gridsys_get_bz_triplets_at_q(long (*triplets)[3], const long grid_point,
const long D_diag[3], const long Q[3][3],
const long bz_grid_type);
/**
* @brief Return integration weight of linear tetrahedron method
*
* @param omega A frequency point where integration weight is computed
* @param tetrahedra_omegas Frequencies at vertices of 6 tetrahedra
* @param function I (delta function) or J (theta function)
* @return double
*/
double gridsys_get_thm_integration_weight(const double omega,
const double tetrahedra_omegas[24][4],
const char function);
/**
* @brief Return predefined relative grid addresses of 4 different
* main diagonals for linear tetrahedron method
*
* @param relative_grid_address predefined relative grid addresses for linear
* tetrahedron method
*/
void gridsys_get_thm_all_relative_grid_address(
long relative_grid_address[4][24][4][3]);
/**
* @brief Return predefined relative grid addresses of main diagonal determined
* from reciprocal basis vectors for linear tetrahedron method
*
* @param relative_grid_addresses predefined relative grid addresses of given
* reciprocal basis vectors
* @param rec_lattice Reciprocal basis vectors in column vectors
* @return * long
*/
long gridsys_get_thm_relative_grid_address(
long relative_grid_addresses[24][4][3], const double rec_lattice[3][3]);
long gridsys_get_integration_weight(
double *iw, char *iw_zero, const double *frequency_points,
const long num_band0, const long relative_grid_address[24][4][3],

138
ctest/fortran/gridsysf/test_gridsysf.f90
View File

@ -1,7 +1,13 @@
program test_gridsysf
use, intrinsic :: iso_c_binding
use gridsysf, only: &
gridsys_get_grid_index_from_address, &
gridsys_rotate_grid_index, &
gridsys_get_double_grid_address, &
gridsys_get_grid_address_from_index, &
gridsys_get_double_grid_index, &
gridsys_get_bz_grid_addresses, &
gridsys_rotate_bz_grid_index, &
gridsys_get_triplets_at_q, &
gridsys_get_bz_triplets_at_q
implicit none
@ -31,6 +37,12 @@ program test_gridsysf
11, 1, 4, 0, 1, 0, -30, -3, -11, &
11, 0, 4, 5, 1, 2, -30, 0, -11], [3, 3, 12])
write (*, '("[test_gridsys_get_grid_index_from_address]")')
call test_gridsys_get_grid_index_from_address()
write (*, '("[test_gridsys_rotate_grid_index]")')
call test_gridsys_rotate_grid_index()
write (*, '("[test_gridsys_rotate_bz_grid_index]")')
call test_gridsys_rotate_bz_grid_index()
write (*, '("[test_gridsys_get_bz_grid_addresses_wurtzite]")')
call test_gridsys_get_bz_grid_addresses_wurtzite()
write (*, '("[test_gridsys_get_triplets_at_q_wurtzite]")')
@ -39,6 +51,130 @@ program test_gridsysf
call test_gridsys_get_bz_triplets_at_q_wurtzite_force_SNF()
contains
subroutine test_gridsys_get_grid_index_from_address() bind(C)
integer(c_long) :: address(3)
integer(c_long) :: D_diag(3)
integer :: i, j, k, grid_index, ret_grid_index
D_diag(:) = [3, 4, 5]
grid_index = 0
do k = 0, D_diag(3) - 1
address(3) = k
do j = 0, D_diag(2) - 1
address(2) = j
do i = 0, D_diag(1) - 1
address(1) = i
ret_grid_index = gridsys_get_grid_index_from_address(address, D_diag)
call assert_int(ret_grid_index, grid_index)
grid_index = grid_index + 1
end do
end do
end do
write (*, '(" OK")')
end subroutine test_gridsys_get_grid_index_from_address
subroutine test_gridsys_rotate_grid_index() bind(C)
integer(c_long) :: address(3), d_address(3), rot_address(3)
integer(c_long) :: D_diag(3, 2)
integer(c_long) :: PS(3, 2, 2)
integer(c_long) :: grid_index
integer(c_long) :: rotation(3, 3)
integer :: i, j, k, rot_grid_index, ref_rot_grid_index, i_tilde, i_ps, i_rot
integer :: rot_grid_indices(60, 8)
rotation(:, :) = reshape([0, 1, 0, -1, 0, 0, 0, 0, -1], [3, 3])
D_diag(:, :) = reshape([1, 5, 15, 5, 5, 3], [3, 2])
PS(:, :, :) = reshape([ &
0, 0, 0, -2, 0, 5, 0, 0, 0, 0, 0, 1], &
[3, 2, 2])
do i_tilde = 1, 2
do i_ps = 1, 2
do i_rot = 1, 12
if (i_tilde == 1) then
rotation(:, :) = &
wurtzite_tilde_rec_rotations_without_time_reversal(:, :, i_rot)
else
rotation(:, :) = &
wurtzite_rec_rotations_without_time_reversal(:, :, i_rot)
end if
do grid_index = 0, 74
call gridsys_get_grid_address_from_index(address, grid_index, &
D_diag(:, i_tilde))
call gridsys_get_double_grid_address(d_address, address, &
PS(:, i_ps, i_tilde))
rot_address = matmul(transpose(rotation), d_address)
ref_rot_grid_index = gridsys_get_double_grid_index( &
rot_address, D_diag(:, i_tilde), &
PS(:, i_ps, i_tilde))
rot_grid_index = gridsys_rotate_grid_index( &
grid_index, rotation, D_diag(:, i_tilde), &
PS(:, i_ps, i_tilde))
call assert_int(rot_grid_index, ref_rot_grid_index)
end do
end do
end do
end do
write (*, '(" OK")')
end subroutine test_gridsys_rotate_grid_index
subroutine test_gridsys_rotate_bz_grid_index() bind(C)
integer(c_long) :: address(3), d_address(3), rot_address(3), ref_d_address(3)
integer(c_long) :: D_diag(3, 2)
integer(c_long) :: PS(3, 2, 2)
integer(c_long) :: grid_index
integer(c_long) :: rotation(3, 3)
integer :: i, j, k, i_tilde, i_ps, i_rot, rot_bz_gp, bz_size
integer :: rot_grid_indices(60, 8)
integer(c_long) :: Q(3, 3, 2)
real(c_double) :: rec_lattice(3, 3)
integer(c_long) :: bz_grid_addresses(3, 144)
integer(c_long) :: bz_map(76)
integer(c_long) :: bzg2grg(144)
Q(:, :, :) = reshape([-1, 0, -6, 0, -1, 0, -1, 0, -5, &
1, 0, 0, 0, 1, 0, 0, 0, 1], [3, 3, 2])
rec_lattice(:, :) = reshape([0.3214400514304082, 0.0, 0.0, &
0.1855835002216734, 0.3711670004433468, 0.0, &
0.0, 0.0, 0.20088388911209323], [3, 3])
D_diag(:, :) = reshape([1, 5, 15, 5, 5, 3], [3, 2])
PS(:, :, :) = reshape([ &
0, 0, 0, -2, 0, 5, 0, 0, 0, 0, 0, 1], &
[3, 2, 2])
do i_tilde = 1, 2
do i_ps = 1, 2
bz_size = gridsys_get_bz_grid_addresses(bz_grid_addresses, bz_map, bzg2grg, &
D_diag(:, i_tilde), Q(:, :, i_tilde), PS(:, i_ps, i_tilde), &
rec_lattice, int(2, c_long))
do i_rot = 1, 12
if (i_tilde == 1) then
rotation(:, :) = &
wurtzite_tilde_rec_rotations_without_time_reversal(:, :, i_rot)
else
rotation(:, :) = &
wurtzite_rec_rotations_without_time_reversal(:, :, i_rot)
end if
do grid_index = 0, 74
call gridsys_get_double_grid_address( &
d_address, bz_grid_addresses(:, grid_index + 1), &
PS(:, i_ps, i_tilde))
rot_address = matmul(transpose(rotation), d_address)
rot_bz_gp = gridsys_rotate_bz_grid_index( &
grid_index, rotation, &
bz_grid_addresses, bz_map, D_diag(:, i_tilde), &
PS(:, i_ps, i_tilde), int(2, c_long));
call gridsys_get_double_grid_address( &
ref_d_address, &
bz_grid_addresses(:, rot_bz_gp + 1), PS(:, i_ps, i_tilde))
call assert_1D_array_c_long(ref_d_address, rot_address, 3)
end do
end do
end do
end do
write (*, '(" OK")')
end subroutine test_gridsys_rotate_bz_grid_index
subroutine test_gridsys_get_bz_grid_addresses_wurtzite() bind(C)
integer(c_long) :: bz_size
integer(c_long) :: PS(3), D_diag(3), Q(3, 3), bz_grid_addresses(3, 144)
@ -268,11 +404,13 @@ contains
num_triplets_2 = gridsys_get_bz_triplets_at_q( &
triplets, grid_point, bz_grid_addresses, bz_map, &
map_triplets, num_gp, D_diag, Q, int(2, c_long))
write (*, '("swappable:", i0, ", is_time_reversal:", i0)', advance='no') swappable, is_time_reversal
call assert_int(num_triplets_1, num_triplets_2)
call assert_int(num_triplets_1, ref_num_triplets(i))
shape_of_array(:) = [3, num_triplets_2]
call assert_2D_array_c_long( &
triplets, ref_triplets(:, :, i), shape_of_array)
write (*, '(" OK")')
i = i + 1
end do
end do

183
ctest/test_gridsys.cpp
View File

@ -64,6 +64,7 @@ const long wurtzite_rec_rotations_without_time_reversal[12][3][3] = {
// Transformed point group operations of wurtzite {R^T} (without time reversal)
// D_diag=[1, 5, 15], Q=[[-1, 0, -6], [0, -1, 0], [-1, 0, -5]]
// P=[[1, 0, -2], [0, -1, 0], [-3, 0, 5]]
const long wurtzite_tilde_rec_rotations_without_time_reversal[12][3][3] = {
{{1, 0, 0}, {0, 1, 0}, {0, 0, 1}},
{{1, -1, 0}, {-5, 0, -2}, {0, 3, 1}},
@ -257,72 +258,118 @@ TEST(test_gridsys, test_gridsys_get_grid_index_from_address) {
* Return grid point index of rotated address of given grid point index.
*/
TEST(test_gridsys, test_gridsys_rotate_grid_index) {
long address[3], rot_address[3];
long D_diag[3] = {3, 4, 5};
long PS[8][3] = {{0, 0, 0}, {0, 0, 3}, {0, 3, 0}, {0, 3, 3},
{3, 0, 0}, {3, 0, 3}, {3, 3, 0}, {3, 3, 3}};
long i, j, k, l;
long grid_index = 0;
long rot_grid_index;
long rot_grid_indices[8][60] = {
{0, 9, 6, 1, 10, 7, 2, 11, 8, 0, 9, 6, 48, 57, 54,
49, 58, 55, 50, 59, 56, 48, 57, 54, 36, 45, 42, 37, 46, 43,
38, 47, 44, 36, 45, 42, 24, 33, 30, 25, 34, 31, 26, 35, 32,
24, 33, 30, 12, 21, 18, 13, 22, 19, 14, 23, 20, 12, 21, 18},
{24, 33, 30, 25, 34, 31, 26, 35, 32, 24, 33, 30, 12, 21, 18,
13, 22, 19, 14, 23, 20, 12, 21, 18, 0, 9, 6, 1, 10, 7,
2, 11, 8, 0, 9, 6, 48, 57, 54, 49, 58, 55, 50, 59, 56,
48, 57, 54, 36, 45, 42, 37, 46, 43, 38, 47, 44, 36, 45, 42},
{10, 7, 4, 11, 8, 5, 9, 6, 3, 10, 7, 4, 58, 55, 52,
59, 56, 53, 57, 54, 51, 58, 55, 52, 46, 43, 40, 47, 44, 41,
45, 42, 39, 46, 43, 40, 34, 31, 28, 35, 32, 29, 33, 30, 27,
34, 31, 28, 22, 19, 16, 23, 20, 17, 21, 18, 15, 22, 19, 16},
{34, 31, 28, 35, 32, 29, 33, 30, 27, 34, 31, 28, 22, 19, 16,
23, 20, 17, 21, 18, 15, 22, 19, 16, 10, 7, 4, 11, 8, 5,
9, 6, 3, 10, 7, 4, 58, 55, 52, 59, 56, 53, 57, 54, 51,
58, 55, 52, 46, 43, 40, 47, 44, 41, 45, 42, 39, 46, 43, 40},
{11, 8, 5, 9, 6, 3, 9, 6, 3, 10, 7, 4, 59, 56, 53,
57, 54, 51, 57, 54, 51, 58, 55, 52, 47, 44, 41, 45, 42, 39,
45, 42, 39, 46, 43, 40, 35, 32, 29, 33, 30, 27, 33, 30, 27,
34, 31, 28, 23, 20, 17, 21, 18, 15, 21, 18, 15, 22, 19, 16},
{35, 32, 29, 33, 30, 27, 33, 30, 27, 34, 31, 28, 23, 20, 17,
21, 18, 15, 21, 18, 15, 22, 19, 16, 11, 8, 5, 9, 6, 3,
9, 6, 3, 10, 7, 4, 59, 56, 53, 57, 54, 51, 57, 54, 51,
58, 55, 52, 47, 44, 41, 45, 42, 39, 45, 42, 39, 46, 43, 40},
{3, 0, 9, 4, 1, 10, 5, 2, 11, 3, 0, 9, 51, 48, 57,
52, 49, 58, 53, 50, 59, 51, 48, 57, 39, 36, 45, 40, 37, 46,
41, 38, 47, 39, 36, 45, 27, 24, 33, 28, 25, 34, 29, 26, 35,
27, 24, 33, 15, 12, 21, 16, 13, 22, 17, 14, 23, 15, 12, 21},
{27, 24, 33, 28, 25, 34, 29, 26, 35, 27, 24, 33, 15, 12, 21,
16, 13, 22, 17, 14, 23, 15, 12, 21, 3, 0, 9, 4, 1, 10,
5, 2, 11, 3, 0, 9, 51, 48, 57, 52, 49, 58, 53, 50, 59,
51, 48, 57, 39, 36, 45, 40, 37, 46, 41, 38, 47, 39, 36, 45}};
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];
long i, j, k, ll, i_rot, i_tilde, i_ps, grid_index;
long rec_rotations[2][12][3][3];
// Rutile R^T of a screw operation.
long rotation[3][3] = {{0, 1, 0}, {-1, 0, 0}, {0, 0, -1}};
grid_index = 0;
for (k = 0; k < D_diag[2]; k++) {
address[2] = k;
for (j = 0; j < D_diag[1]; j++) {
address[1] = j;
for (i = 0; i < D_diag[0]; i++) {
address[0] = i;
lagmat_multiply_matrix_vector_l3(rot_address, rotation,
address);
ASSERT_EQ(
(gridsys_get_grid_index_from_address(rot_address, D_diag)),
(gridsys_rotate_grid_index(grid_index, rotation, D_diag,
PS[0])));
grid_index++;
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 (l = 0; l < 8; l++) {
for (grid_index = 0; grid_index < 60; grid_index++) {
ASSERT_EQ(
rot_grid_indices[l][grid_index],
gridsys_rotate_grid_index(grid_index, rotation, D_diag, PS[l]));
for (i_tilde = 0; i_tilde < 1; i_tilde++) {
for (i_ps = 0; i_ps < 2; i_ps++) {
for (i_rot = 0; i_rot < 12; i_rot++) {
for (grid_index = 0; grid_index < 75; grid_index++) {
gridsys_get_grid_address_from_index(address, grid_index,
D_diag[i_tilde]);
gridsys_get_double_grid_address(d_address, address,
PS[i_tilde][i_ps]);
lagmat_multiply_matrix_vector_l3(
rot_address, rec_rotations[i_tilde][i_rot], d_address);
ASSERT_EQ(
(gridsys_get_double_grid_index(
rot_address, D_diag[i_tilde], PS[i_tilde][i_ps])),
(gridsys_rotate_grid_index(
grid_index, rec_rotations[i_tilde][i_rot],
D_diag[i_tilde], PS[i_tilde][i_ps])));
}
}
}
}
}
/**
* @brief gridsys_rotate_bz_grid_index
* Return bz grid point index of rotated bz address of given bz grid point
* 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");
}
}
}
}
}
@ -442,8 +489,8 @@ TEST(test_gridsys, test_gridsys_get_snf3x3_AgNO2) {
/**
* @brief gridsys_transform_rotations
* Transform {R^T} to {R^T} with respect to transformed microzone basis vectors
* in GR-grid
* 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];
@ -977,8 +1024,8 @@ TEST(test_gridsys, test_gridsys_get_triplets_at_q_wurtzite_force_SNF) {
}
/**
* @brief gridsys_get_BZ_triplets_at_q by wurtzite rotations with and without
* force_SNF (i.e., transformed or not transformed rotations)
* @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) {
@ -1131,8 +1178,8 @@ TEST(test_gridsys, test_gridsys_get_bz_triplets_at_q_wurtzite_force_SNF) {
ASSERT_EQ(num_triplets_1, num_triplets_2);
ASSERT_EQ(num_triplets_1, ref_num_triplets[count]);
for (ll = 0; ll < num_triplets_2; ll++) {
// printf("%ld %ld %ld %ld [%ld %ld %ld] [%ld %ld %ld]\n",
// i,
// 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],

71
fortran/gridsysf.f90
View File

@ -64,8 +64,14 @@ module gridsysf
integer(c_long), intent(in) :: D_diag(3)
end subroutine gridsys_get_grid_address_from_index
function gridsys_rotate_grid_index(grid_index, rotation, D_diag, PS) &
bind(c)
function gridsys_get_grid_index_from_address(address, D_diag) bind(c)
import c_long
integer(c_long), intent(in) :: address(3)
integer(c_long), intent(in) :: D_diag(3)
integer(c_long) :: gridsys_get_grid_index_from_address
end function gridsys_get_grid_index_from_address
function gridsys_rotate_grid_index(grid_index, rotation, D_diag, PS) bind(c)
import c_long
integer(c_long), intent(in), value :: grid_index
integer(c_long), intent(in) :: rotation(3, 3)
@ -112,22 +118,6 @@ module gridsysf
integer(c_long) :: gridsys_transform_rotations
end function gridsys_transform_rotations
function gridsys_get_thm_integration_weight(omega, &
tetrahedra_omegas, function_char) bind(c)
import c_char, c_double
real(c_double), intent(in), value :: omega
real(c_double), intent(in) :: tetrahedra_omegas(4, 24)
character(kind=c_char), intent(in), value :: function_char
real(c_double) :: gridsys_get_thm_integration_weight
end function gridsys_get_thm_integration_weight
subroutine gridsys_get_thm_relative_grid_address(relative_grid_addresses, &
rec_lattice) bind(c)
import c_long, c_double
integer(c_long), intent(inout) :: relative_grid_addresses(3, 4, 24)
real(c_double), intent(in) :: rec_lattice(3, 3)
end subroutine gridsys_get_thm_relative_grid_address
subroutine gridsys_get_ir_grid_map(ir_grid_map, rotations, num_rot, &
D_diag, PS) bind(c)
import c_long
@ -139,7 +129,8 @@ module gridsysf
end subroutine gridsys_get_ir_grid_map
function gridsys_get_bz_grid_addresses(bz_grid_addresses, bz_map, &
bzg2grg, D_diag, Q, PS, rec_lattice, type) bind(c)
bzg2grg, D_diag, Q, PS, &
rec_lattice, bz_grid_type) bind(c)
import c_long, c_double
integer(c_long), intent(inout) :: bz_grid_addresses(3, *)
integer(c_long), intent(inout) :: bz_map(*)
@ -148,12 +139,26 @@ module gridsysf
integer(c_long), intent(in) :: Q(3, 3)
integer(c_long), intent(in) :: PS(3)
real(c_double), intent(in) :: rec_lattice(3, 3)
integer(c_long), intent(in), value :: type
integer(c_long), intent(in), value :: bz_grid_type
integer(c_long) :: gridsys_get_bz_grid_addresses
end function gridsys_get_bz_grid_addresses
function gridsys_rotate_bz_grid_index(bz_grid_index, rotation, bz_grid_addresses, &
bz_map, D_diag, PS, bz_grid_type) bind(c)
import c_long
integer(c_long), intent(in), value :: bz_grid_index
integer(c_long), intent(in) :: rotation(3, 3)
integer(c_long), intent(inout) :: bz_grid_addresses(3, *)
integer(c_long), intent(inout) :: bz_map(*)
integer(c_long), intent(in) :: D_diag(3)
integer(c_long), intent(in) :: PS(3)
integer(c_long), intent(in), value :: bz_grid_type
integer(c_long) :: gridsys_rotate_bz_grid_index
end function gridsys_rotate_bz_grid_index
function gridsys_get_triplets_at_q(map_triplets, map_q, grid_point, &
D_diag, is_time_reversal, num_rot, rec_rotations, swappable) bind(c)
D_diag, is_time_reversal, num_rot, &
rec_rotations, swappable) bind(c)
import c_long
integer(c_long), intent(inout) :: map_triplets(*)
integer(c_long), intent(inout) :: map_q(*)
@ -181,21 +186,39 @@ module gridsysf
integer(c_long) :: gridsys_get_bz_triplets_at_q
end function gridsys_get_bz_triplets_at_q
function gridsys_get_thm_integration_weight(omega, &
tetrahedra_omegas, function_char) bind(c)
import c_char, c_double
real(c_double), intent(in), value :: omega
real(c_double), intent(in) :: tetrahedra_omegas(4, 24)
character(kind=c_char), intent(in), value :: function_char
real(c_double) :: gridsys_get_thm_integration_weight
end function gridsys_get_thm_integration_weight
subroutine gridsys_get_thm_relative_grid_address(relative_grid_addresses, &
rec_lattice) bind(c)
import c_long, c_double
integer(c_long), intent(inout) :: relative_grid_addresses(3, 4, 24)
real(c_double), intent(in) :: rec_lattice(3, 3)
end subroutine gridsys_get_thm_relative_grid_address
end interface
public :: gridsys_get_all_grid_addresses, &
gridsys_get_double_grid_address, &
gridsys_get_grid_address_from_index, &
gridsys_get_grid_index_from_address, &
gridsys_rotate_grid_index, &
gridsys_get_thm_relative_grid_address, &
gridsys_get_double_grid_index, &
gridsys_get_reciprocal_point_group, &
gridsys_get_snf3x3, &
gridsys_transform_rotations, &
gridsys_get_thm_integration_weight, &
gridsys_get_ir_grid_map, &
gridsys_get_bz_grid_addresses, &
gridsys_rotate_bz_grid_index, &
gridsys_get_triplets_at_q, &
gridsys_get_bz_triplets_at_q
gridsys_get_bz_triplets_at_q, &
gridsys_get_thm_integration_weight, &
gridsys_get_thm_relative_grid_address
end module gridsysf

36
test/phonon/test_grid.py
View File

@ -1714,7 +1714,7 @@ def test_relocate_BZ_grid_address_FCC():
def test_relocate_BZ_grid_address_aln_grg():
"""Test of _relocate_BZ_grid_address by zincblende in GR-grid."""
"""Test of _relocate_BZ_grid_address by wurtzite in GR-grid."""
D_diag = [1, 5, 15]
Q = [[-1, 0, -6], [0, -1, 0], [-1, 0, -5]]
reciprocal_lattice = np.array(
@ -2011,7 +2011,7 @@ def test_relocate_BZ_grid_address_aln_grg():
def test_relocate_BZ_grid_address_aln_553():
"""Test of _relocate_BZ_grid_address by zincblende."""
"""Test of _relocate_BZ_grid_address by wurtzite."""
D_diag = [5, 5, 3]
Q = [[1, 0, 0], [0, 1, 0], [0, 0, 1]]
reciprocal_lattice = np.array(
@ -2352,3 +2352,35 @@ def test_relocate_BZ_grid_address_aln_compare():
assert len(indices[0]) == 1
check[indices[0][0]] = True
assert all(check)
def test_get_aln_bzgrid(aln_cell: PhonopyAtoms):
"""Return BZGrid of wurtzite AlN."""
mesh = 14
symmetry = Symmetry(aln_cell)
bzgrid = BZGrid(mesh, lattice=aln_cell.cell, symmetry_dataset=symmetry.dataset)
bzgrid = BZGrid(
mesh,
lattice=aln_cell.cell,
symmetry_dataset=symmetry.dataset,
use_grg=True,
force_SNF=True,
)
print(bzgrid.D_diag)
print(bzgrid.P)
print(bzgrid.Q)
shifts = np.array(
[
[0, 0, 0],
[0, 0, 1],
[0, 1, 0],
[0, 1, 1],
[1, 0, 0],
[1, 0, 1],
[1, 1, 0],
[1, 1, 1],
]
)
print(np.dot(bzgrid.P, shifts.T).T)
return bzgrid