mirror of https://github.com/phonopy/phono3py.git
Two tests for C gridsys library were added
test_gridsys_get_ir_grid_map_rutile test_gridsys_get_ir_grid_map_wurtzite
This commit is contained in:
Atsushi Togo
parent
12e2238e8f
commit
60c84bd579
31
c/gridsys.c
31
c/gridsys.c
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@ -64,7 +64,6 @@ long gridsys_get_double_grid_index(const long address_double[3],
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return grg_get_double_grid_index(address_double, D_diag, PS);
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}
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/* From single address to grid index */
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long gridsys_get_grid_index_from_address(const long address[3],
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const long D_diag[3]) {
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return grg_get_grid_index(address, D_diag);
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@ -88,9 +87,6 @@ long gridsys_get_snf3x3(long D_diag[3], long P[3][3], long Q[3][3],
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return grg_get_snf3x3(D_diag, P, Q, A);
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}
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/* Rotation matrices with respect to reciprocal basis vectors are
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* transformed to those for GRGrid. This set of the rotations are
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* used always in GRGrid handling. */
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long gridsys_transform_rotations(long (*transformed_rots)[3][3],
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const long (*rotations)[3][3],
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const long num_rot, const long D_diag[3],
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@ -112,44 +108,17 @@ void gridsys_get_thm_all_relative_grid_address(
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thm_get_all_relative_grid_address(relative_grid_address);
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}
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/* Get one dataset of relative grid address used for tetrahedron */
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/* method. rec_lattice is used to choose the one. */
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/* rec_lattice : microzone basis vectors in column vectors */
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long gridsys_get_thm_relative_grid_address(
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long relative_grid_addresses[24][4][3], const double rec_lattice[3][3]) {
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return thm_get_relative_grid_address(relative_grid_addresses, rec_lattice);
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}
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/* The rotations are those after proper transformation in GRGrid. */
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void gridsys_get_ir_grid_map(long *ir_grid_map, const long (*rotations)[3][3],
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const long num_rot, const long D_diag[3],
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const long PS[3]) {
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grg_get_ir_grid_map(ir_grid_map, rotations, num_rot, D_diag, PS);
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}
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/* Find shortest grid points from Gamma considering periodicity of */
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/* reciprocal lattice. See the details in docstring of BZGrid. */
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/* */
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/* Parameters */
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/* ---------- */
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/* type : Data structure type of bz_map. type=2 is always */
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/* recommended.*/
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/* Returns */
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/* ------- */
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/* bz_grid_addresses : */
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/* Grid point addresses of shortest grid points. */
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/* len(bz_grid_addresses) <= product(D_diag + 1) */
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/* for full gr_grid_addresses. */
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/* bz_map : */
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/* List of accumulated numbers of BZ grid points from the first GR */
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/* grid point to the last grid point. */
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/* [0, 1, 3, 4, ...] means multiplicities of [1, 2, 1, ...] */
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/* With type=2, len(bz_map)=product(D_diag) + 1. */
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/* bzg2grg : */
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/* Mapping table of bz_grid_addresses to gr_grid_addresses. */
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/* len(bzg2grg) == len(bz_grid_addresses) <= product(D_diag + 1). */
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/* (function return) size : */
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/* Number of bz_grid_addresses stored. */
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long gridsys_get_bz_grid_addresses(long (*bz_grid_addresses)[3], long *bz_map,
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long *bzg2grg, const long D_diag[3],
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const long Q[3][3], const long PS[3],
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36
c/gridsys.h
36
c/gridsys.h
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@ -109,7 +109,7 @@ long gridsys_get_grid_index_from_address(const long address[3],
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* @brief Return grid point index of rotated address of given grid point index.
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*
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* @param grid_index Grid point index in GR-grid
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* @param rotation Rotation in reciprocal space R^T
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* @param rotation Transformed rotation in reciprocal space tilde-R^T
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* @param D_diag Numbers of divisions along a, b, c directions of GR-grid
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* @param PS Shift in GR-grid
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* @return * long
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@ -149,7 +149,8 @@ long gridsys_get_snf3x3(long D_diag[3], long P[3][3], long Q[3][3],
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* vectors in GR-grid
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*
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* @param transformed_rots Transformed rotation matrices in reciprocal space
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* @param rotations Original rotations matrices in reciprocal space
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* {tilde-R^T}
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* @param rotations Original rotations matrices in reciprocal space {R^T}
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* @param num_rot Number of rotation matrices
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* @param D_diag Diagonal elements of diagnoal matrix D of Smith normal form
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* @param Q Unimodular matrix Q of Smith normal form
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@ -193,9 +194,40 @@ void gridsys_get_thm_all_relative_grid_address(
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*/
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long gridsys_get_thm_relative_grid_address(
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long relative_grid_addresses[24][4][3], const double rec_lattice[3][3]);
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/**
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* @brief Return mapping table from GR-grid points to GR-ir-grid points
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*
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* @param ir_grid_map Grid point index mapping to ir-grid point indices with
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* array size of prod(D_diag)
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* @param rotations Transformed rotation matrices in reciprocal space
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* @param num_rot Number of rotation matrices
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* @param D_diag Diagonal elements of diagnoal matrix D of Smith normal form
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* @param PS Shift in GR-grid
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*/
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void gridsys_get_ir_grid_map(long *ir_grid_map, const long (*rotations)[3][3],
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const long num_rot, const long D_diag[3],
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const long PS[3]);
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/**
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* @brief Find shortest grid points from Gamma considering periodicity of
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* reciprocal lattice. See the details in docstring of BZGrid
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*
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* @param bz_grid_addresses Grid point addresses of shortest grid points
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* @param bz_map List of accumulated numbers of BZ grid points from the
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* first GR grid point to the last grid point. In type-II, [0, 1, 3, 4, ...]
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* means multiplicities of [1, 2, 1, ...], with len(bz_map)=product(D_diag) + 1.
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* @param bzg2grg Mapping table of bz_grid_addresses to gr_grid_addresses. In
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* type-II, len(bzg2grg) == len(bz_grid_addresses) <= (D_diag[0] + 1) *
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* (D_diag[1] + 1) * (D_diag[2] + 1).
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* @param D_diag Diagonal elements of diagnoal matrix D of Smith normal form
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* @param Q Unimodular matrix Q of Smith normal form
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* @param PS Shift in GR-grid
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* @param rec_lattice Reduced reciprocal basis vectors in column vectors
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* @param type Data structure type I (old and sparse) or II (new and dense,
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* recommended) of bz_map
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* @return long Number of bz_grid_addresses stored.
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*/
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long gridsys_get_bz_grid_addresses(long (*bz_grid_addresses)[3], long *bz_map,
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long *bzg2grg, const long D_diag[3],
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const long Q[3][3], const long PS[3],
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@ -513,3 +513,94 @@ TEST(test_gridsys, test_gridsys_get_thm_relative_grid_address) {
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}
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}
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}
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/**
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* @brief gridsys_get_ir_grid_map tested by rutile rotations
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* Return grid point mapping table to ir-grid points
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*/
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TEST(test_gridsys, test_gridsys_get_ir_grid_map_rutile) {
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long *ir_grid_map;
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long n, i, j;
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long D_diag[3] = {4, 4, 6};
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long PS[4][3] = {{0, 0, 0}, {1, 1, 0}, {0, 0, 1}, {1, 1, 1}};
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long ref_ir_grid_maps[4][96] = {
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{0, 1, 2, 1, 1, 5, 6, 5, 2, 6, 10, 6, 1, 5, 6, 5,
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16, 17, 18, 17, 17, 21, 22, 21, 18, 22, 26, 22, 17, 21, 22, 21,
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32, 33, 34, 33, 33, 37, 38, 37, 34, 38, 42, 38, 33, 37, 38, 37,
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48, 49, 50, 49, 49, 53, 54, 53, 50, 54, 58, 54, 49, 53, 54, 53,
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32, 33, 34, 33, 33, 37, 38, 37, 34, 38, 42, 38, 33, 37, 38, 37,
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16, 17, 18, 17, 17, 21, 22, 21, 18, 22, 26, 22, 17, 21, 22, 21},
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{0, 1, 1, 0, 1, 5, 5, 1, 1, 5, 5, 1, 0, 1, 1, 0,
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16, 17, 17, 16, 17, 21, 21, 17, 17, 21, 21, 17, 16, 17, 17, 16,
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32, 33, 33, 32, 33, 37, 37, 33, 33, 37, 37, 33, 32, 33, 33, 32,
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48, 49, 49, 48, 49, 53, 53, 49, 49, 53, 53, 49, 48, 49, 49, 48,
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32, 33, 33, 32, 33, 37, 37, 33, 33, 37, 37, 33, 32, 33, 33, 32,
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16, 17, 17, 16, 17, 21, 21, 17, 17, 21, 21, 17, 16, 17, 17, 16},
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{0, 1, 2, 1, 1, 5, 6, 5, 2, 6, 10, 6, 1, 5, 6, 5,
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16, 17, 18, 17, 17, 21, 22, 21, 18, 22, 26, 22, 17, 21, 22, 21,
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32, 33, 34, 33, 33, 37, 38, 37, 34, 38, 42, 38, 33, 37, 38, 37,
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32, 33, 34, 33, 33, 37, 38, 37, 34, 38, 42, 38, 33, 37, 38, 37,
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16, 17, 18, 17, 17, 21, 22, 21, 18, 22, 26, 22, 17, 21, 22, 21,
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0, 1, 2, 1, 1, 5, 6, 5, 2, 6, 10, 6, 1, 5, 6, 5},
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{0, 1, 1, 0, 1, 5, 5, 1, 1, 5, 5, 1, 0, 1, 1, 0,
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16, 17, 17, 16, 17, 21, 21, 17, 17, 21, 21, 17, 16, 17, 17, 16,
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32, 33, 33, 32, 33, 37, 37, 33, 33, 37, 37, 33, 32, 33, 33, 32,
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32, 33, 33, 32, 33, 37, 37, 33, 33, 37, 37, 33, 32, 33, 33, 32,
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16, 17, 17, 16, 17, 21, 21, 17, 17, 21, 21, 17, 16, 17, 17, 16,
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0, 1, 1, 0, 1, 5, 5, 1, 1, 5, 5, 1, 0, 1, 1, 0}};
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n = D_diag[0] * D_diag[1] * D_diag[2];
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ir_grid_map = (long *)malloc(sizeof(long) * n);
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for (i = 0; i < 4; i++) {
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gridsys_get_ir_grid_map(ir_grid_map, rutile_rec_rotations, 16, D_diag,
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PS[i]);
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for (j = 0; j < n; j++) {
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ASSERT_EQ(ref_ir_grid_maps[i][j], ir_grid_map[j]);
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}
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}
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free(ir_grid_map);
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ir_grid_map = NULL;
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}
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/**
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* @brief gridsys_get_ir_grid_map tested by wurtzite rotations
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* Return grid point mapping table to ir-grid points
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*/
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TEST(test_gridsys, test_gridsys_get_ir_grid_map_wurtzite) {
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long *ir_grid_map;
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long n, i, j;
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long D_diag[3] = {5, 5, 4};
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long PS[2][3] = {{0, 0, 0}, {0, 0, 1}};
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long ref_ir_grid_maps[2][100] = {
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{0, 1, 2, 2, 1, 1, 6, 7, 6, 1, 2, 7, 7, 2, 6, 2, 6,
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2, 7, 7, 1, 1, 6, 7, 6, 25, 26, 27, 27, 26, 26, 31, 32, 31,
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26, 27, 32, 32, 27, 31, 27, 31, 27, 32, 32, 26, 26, 31, 32, 31, 50,
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51, 52, 52, 51, 51, 56, 57, 56, 51, 52, 57, 57, 52, 56, 52, 56, 52,
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57, 57, 51, 51, 56, 57, 56, 25, 26, 27, 27, 26, 26, 31, 32, 31, 26,
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27, 32, 32, 27, 31, 27, 31, 27, 32, 32, 26, 26, 31, 32, 31},
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{0, 1, 2, 2, 1, 1, 6, 7, 6, 1, 2, 7, 7, 2, 6, 2, 6,
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2, 7, 7, 1, 1, 6, 7, 6, 25, 26, 27, 27, 26, 26, 31, 32, 31,
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26, 27, 32, 32, 27, 31, 27, 31, 27, 32, 32, 26, 26, 31, 32, 31, 25,
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26, 27, 27, 26, 26, 31, 32, 31, 26, 27, 32, 32, 27, 31, 27, 31, 27,
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32, 32, 26, 26, 31, 32, 31, 0, 1, 2, 2, 1, 1, 6, 7, 6, 1,
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2, 7, 7, 2, 6, 2, 6, 2, 7, 7, 1, 1, 6, 7, 6}};
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n = D_diag[0] * D_diag[1] * D_diag[2];
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ir_grid_map = (long *)malloc(sizeof(long) * n);
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for (i = 0; i < 2; i++) {
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gridsys_get_ir_grid_map(ir_grid_map,
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zincblende_rec_rotations_with_time_reversal, 24,
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D_diag, PS[i]);
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for (j = 0; j < n; j++) {
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ASSERT_EQ(ref_ir_grid_maps[i][j], ir_grid_map[j]);
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}
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}
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free(ir_grid_map);
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ir_grid_map = NULL;
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}
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