mirror of https://github.com/phonopy/phono3py.git
Add test_gridsys_get_thm_relative_grid_address
This commit is contained in:
Atsushi Togo
parent
626910a210
commit
bad5862efa
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@ -107,12 +107,17 @@ double gridsys_get_thm_integration_weight(const double omega,
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return thm_get_integration_weight(omega, tetrahedra_omegas, function);
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}
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void gridsys_get_thm_all_relative_grid_address(
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long relative_grid_address[4][24][4][3]) {
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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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void gridsys_get_thm_relative_grid_address(
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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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thm_get_relative_grid_address(relative_grid_addresses, rec_lattice);
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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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50
c/gridsys.h
50
c/gridsys.h
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@ -39,12 +39,58 @@
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extern "C" {
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#endif
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/* Generalized regular (GR) grid
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Integer grid matrix M_g is unimodular transformed to integer diagnonal matrix D
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by D = P M_g Q, which can be achieved by Smith normal form like transformation.
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P and Q used are integer unimodular matrices with determinant=1.
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S in PS is doubled shift with respect to microzone basis vectors, i.e.,
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half-grid shift along an axis corresponds to 1.
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*/
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/**
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* @brief Return all GR-grid addresses with respect to n_1, n_2, n_3
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*
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* @param gr_grid_addresses all GR-grid addresses
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* @param D_diag Numbers of divisions along a, b, c directions of GR-grid
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* @return void
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*/
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void gridsys_get_all_grid_addresses(long (*gr_grid_addresses)[3],
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const long D_diag[3]);
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/**
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* @brief Return double grid address in GR-grid
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*
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* @param address_double double grid address, i.e., possibly with shift in
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* GR-grid
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* @param address single grid address in GR-grid
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* @param PS shift in GR-grid
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* @return void
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*/
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void gridsys_get_double_grid_address(long address_double[3],
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const long address[3], const long PS[3]);
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/**
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* @brief Return single grid address in GR-grid with given grid point index.
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*
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* @param address Single grid address in GR-grid
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* @param grid_index Grid point index in GR-grid
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* @param D_diag Numbers of divisions along a, b, c directions of GR-grid
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* @return void
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*/
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void gridsys_get_grid_address_from_index(long address[3], const long grid_index,
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const long D_diag[3]);
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/**
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* @brief
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*
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* @param address_double
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* @param D_diag
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* @param PS
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* @return long
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*/
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long gridsys_get_double_grid_index(const long address_double[3],
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const long D_diag[3], const long PS[3]);
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long gridsys_get_grid_index_from_address(const long address[3],
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@ -64,7 +110,9 @@ long gridsys_transform_rotations(long (*transformed_rots)[3][3],
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double gridsys_get_thm_integration_weight(const double omega,
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const double tetrahedra_omegas[24][4],
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const char function);
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void gridsys_get_thm_relative_grid_address(
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void gridsys_get_thm_all_relative_grid_address(
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long relative_grid_address[4][24][4][3]);
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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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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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@ -718,7 +718,7 @@ static double _I_32(const double omega, const double vertices_omegas[4]);
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static double _I_33(const double omega, const double vertices_omegas[4]);
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static double _I_4(void);
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void thm_get_relative_grid_address(long relative_grid_address[24][4][3],
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long thm_get_relative_grid_address(long relative_grid_address[24][4][3],
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const double rec_lattice[3][3]) {
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long i, j, k, main_diag_index;
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@ -732,6 +732,7 @@ void thm_get_relative_grid_address(long relative_grid_address[24][4][3],
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}
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}
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}
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return main_diag_index;
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}
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void thm_get_all_relative_grid_address(
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@ -37,7 +37,7 @@
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#include <stddef.h>
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void thm_get_relative_grid_address(long relative_grid_address[24][4][3],
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long thm_get_relative_grid_address(long relative_grid_address[24][4][3],
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const double rec_lattice[3][3]);
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void thm_get_all_relative_grid_address(long relative_grid_address[4][24][4][3]);
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double thm_get_integration_weight(const double omega,
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@ -485,111 +485,31 @@ TEST(test_gridsys, test_gridsys_get_thm_integration_weight) {
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}
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}
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/**
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* @brief gridsys_get_thm_relative_grid_address
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* Return relative grid addresses for linear tetrahedron method.
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*/
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TEST(test_gridsys, test_gridsys_get_thm_relative_grid_address) {
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const long ref_rel_grid_addresses = {
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{
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{{0, 0, 0}, {1, 0, 0}, {1, 1, 0}, {1, 1, 1}},
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{{0, 0, 0}, {1, 0, 0}, {1, 0, 1}, {1, 1, 1}},
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{{0, 0, 0}, {0, 1, 0}, {1, 1, 0}, {1, 1, 1}},
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{{0, 0, 0}, {0, 1, 0}, {0, 1, 1}, {1, 1, 1}},
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{{0, 0, 0}, {0, 0, 1}, {1, 0, 1}, {1, 1, 1}},
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{{0, 0, 0}, {0, 0, 1}, {0, 1, 1}, {1, 1, 1}},
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{{0, 0, 0}, {0, 1, 0}, {0, 1, 1}, {-1, 0, 0}},
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{{0, 0, 0}, {0, 0, 1}, {0, 1, 1}, {-1, 0, 0}},
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{{0, 0, 0}, {1, 0, 0}, {1, 0, 1}, {0, -1, 0}},
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{{0, 0, 0}, {0, 0, 1}, {1, 0, 1}, {0, -1, 0}},
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{{0, 0, 0}, {0, 0, 1}, {-1, -1, 0}, {0, -1, 0}},
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{{0, 0, 0}, {0, 0, 1}, {-1, -1, 0}, {-1, 0, 0}},
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{{0, 0, 0}, {1, 0, 0}, {1, 1, 0}, {0, 0, -1}},
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{{0, 0, 0}, {0, 1, 0}, {1, 1, 0}, {0, 0, -1}},
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{{0, 0, 0}, {0, 1, 0}, {-1, 0, -1}, {0, 0, -1}},
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{{0, 0, 0}, {0, 1, 0}, {-1, 0, -1}, {-1, 0, 0}},
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{{0, 0, 0}, {1, 0, 0}, {0, -1, -1}, {0, 0, -1}},
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{{0, 0, 0}, {1, 0, 0}, {0, -1, -1}, {0, -1, 0}},
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{{0, 0, 0}, {-1, -1, -1}, {0, -1, -1}, {0, 0, -1}},
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{{0, 0, 0}, {-1, -1, -1}, {0, -1, -1}, {0, -1, 0}},
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{{0, 0, 0}, {-1, -1, -1}, {-1, 0, -1}, {0, 0, -1}},
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{{0, 0, 0}, {-1, -1, -1}, {-1, 0, -1}, {-1, 0, 0}},
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{{0, 0, 0}, {-1, -1, -1}, {-1, -1, 0}, {0, -1, 0}},
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{{0, 0, 0}, {-1, -1, -1}, {-1, -1, 0}, {-1, 0, 0}},
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},
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{
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{{0, 0, 0}, {1, 0, 0}, {0, 1, 0}, {0, 1, 1}},
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{{0, 0, 0}, {1, 0, 0}, {0, 0, 1}, {0, 1, 1}},
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{{0, 0, 0}, {-1, 1, 0}, {-1, 1, 1}, {-1, 0, 0}},
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{{0, 0, 0}, {-1, 0, 1}, {-1, 1, 1}, {-1, 0, 0}},
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{{0, 0, 0}, {-1, 1, 0}, {0, 1, 0}, {-1, 1, 1}},
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{{0, 0, 0}, {0, 1, 0}, {-1, 1, 1}, {0, 1, 1}},
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{{0, 0, 0}, {-1, 0, 1}, {0, 0, 1}, {-1, 1, 1}},
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{{0, 0, 0}, {0, 0, 1}, {-1, 1, 1}, {0, 1, 1}},
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{{0, 0, 0}, {0, 0, 1}, {0, -1, 0}, {1, -1, 0}},
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{{0, 0, 0}, {1, 0, 0}, {0, 0, 1}, {1, -1, 0}},
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{{0, 0, 0}, {-1, 0, 1}, {0, -1, 0}, {-1, 0, 0}},
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{{0, 0, 0}, {-1, 0, 1}, {0, 0, 1}, {0, -1, 0}},
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{{0, 0, 0}, {0, 1, 0}, {0, 0, -1}, {1, 0, -1}},
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{{0, 0, 0}, {1, 0, 0}, {0, 1, 0}, {1, 0, -1}},
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{{0, 0, 0}, {-1, 1, 0}, {0, 0, -1}, {-1, 0, 0}},
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{{0, 0, 0}, {-1, 1, 0}, {0, 1, 0}, {0, 0, -1}},
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{{0, 0, 0}, {0, -1, -1}, {1, -1, -1}, {0, 0, -1}},
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{{0, 0, 0}, {0, -1, -1}, {1, -1, -1}, {0, -1, 0}},
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{{0, 0, 0}, {1, -1, -1}, {0, 0, -1}, {1, 0, -1}},
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{{0, 0, 0}, {1, 0, 0}, {1, -1, -1}, {1, 0, -1}},
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{{0, 0, 0}, {1, -1, -1}, {0, -1, 0}, {1, -1, 0}},
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{{0, 0, 0}, {1, 0, 0}, {1, -1, -1}, {1, -1, 0}},
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{{0, 0, 0}, {0, -1, -1}, {0, 0, -1}, {-1, 0, 0}},
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{{0, 0, 0}, {0, -1, -1}, {0, -1, 0}, {-1, 0, 0}},
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},
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{
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{{0, 0, 0}, {1, 0, 0}, {0, 1, 0}, {1, 0, 1}},
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{{0, 0, 0}, {0, 1, 0}, {0, 0, 1}, {1, 0, 1}},
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{{0, 0, 0}, {-1, 1, 0}, {0, 0, 1}, {-1, 0, 0}},
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{{0, 0, 0}, {-1, 1, 0}, {0, 1, 0}, {0, 0, 1}},
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{{0, 0, 0}, {1, -1, 1}, {0, -1, 0}, {1, -1, 0}},
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{{0, 0, 0}, {0, -1, 1}, {1, -1, 1}, {0, -1, 0}},
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{{0, 0, 0}, {1, 0, 0}, {1, -1, 1}, {1, -1, 0}},
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{{0, 0, 0}, {1, 0, 0}, {1, -1, 1}, {1, 0, 1}},
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{{0, 0, 0}, {0, -1, 1}, {1, -1, 1}, {0, 0, 1}},
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{{0, 0, 0}, {1, -1, 1}, {0, 0, 1}, {1, 0, 1}},
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{{0, 0, 0}, {0, -1, 1}, {0, -1, 0}, {-1, 0, 0}},
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{{0, 0, 0}, {0, -1, 1}, {0, 0, 1}, {-1, 0, 0}},
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{{0, 0, 0}, {1, 0, 0}, {0, 0, -1}, {0, 1, -1}},
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{{0, 0, 0}, {1, 0, 0}, {0, 1, 0}, {0, 1, -1}},
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{{0, 0, 0}, {-1, 0, -1}, {0, 0, -1}, {-1, 1, -1}},
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{{0, 0, 0}, {-1, 0, -1}, {-1, 1, -1}, {-1, 0, 0}},
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{{0, 0, 0}, {0, 0, -1}, {-1, 1, -1}, {0, 1, -1}},
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{{0, 0, 0}, {0, 1, 0}, {-1, 1, -1}, {0, 1, -1}},
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{{0, 0, 0}, {-1, 1, 0}, {-1, 1, -1}, {-1, 0, 0}},
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{{0, 0, 0}, {-1, 1, 0}, {0, 1, 0}, {-1, 1, -1}},
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{{0, 0, 0}, {0, 0, -1}, {0, -1, 0}, {1, -1, 0}},
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{{0, 0, 0}, {1, 0, 0}, {0, 0, -1}, {1, -1, 0}},
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{{0, 0, 0}, {-1, 0, -1}, {0, 0, -1}, {0, -1, 0}},
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{{0, 0, 0}, {-1, 0, -1}, {0, -1, 0}, {-1, 0, 0}},
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},
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{
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{{0, 0, 0}, {1, 0, 0}, {1, 1, 0}, {0, 0, 1}},
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{{0, 0, 0}, {0, 1, 0}, {1, 1, 0}, {0, 0, 1}},
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{{0, 0, 0}, {0, 1, 0}, {-1, 0, 1}, {-1, 0, 0}},
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{{0, 0, 0}, {0, 1, 0}, {-1, 0, 1}, {0, 0, 1}},
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{{0, 0, 0}, {1, 0, 0}, {0, -1, 1}, {0, -1, 0}},
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{{0, 0, 0}, {1, 0, 0}, {0, -1, 1}, {0, 0, 1}},
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{{0, 0, 0}, {-1, -1, 1}, {-1, -1, 0}, {0, -1, 0}},
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{{0, 0, 0}, {-1, -1, 1}, {-1, -1, 0}, {-1, 0, 0}},
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{{0, 0, 0}, {-1, -1, 1}, {0, -1, 1}, {0, -1, 0}},
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{{0, 0, 0}, {-1, -1, 1}, {-1, 0, 1}, {-1, 0, 0}},
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{{0, 0, 0}, {-1, -1, 1}, {0, -1, 1}, {0, 0, 1}},
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{{0, 0, 0}, {-1, -1, 1}, {-1, 0, 1}, {0, 0, 1}},
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{{0, 0, 0}, {0, 0, -1}, {1, 0, -1}, {1, 1, -1}},
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{{0, 0, 0}, {0, 0, -1}, {0, 1, -1}, {1, 1, -1}},
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{{0, 0, 0}, {1, 0, 0}, {1, 0, -1}, {1, 1, -1}},
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{{0, 0, 0}, {0, 1, 0}, {0, 1, -1}, {1, 1, -1}},
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{{0, 0, 0}, {1, 0, 0}, {1, 1, 0}, {1, 1, -1}},
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{{0, 0, 0}, {0, 1, 0}, {1, 1, 0}, {1, 1, -1}},
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{{0, 0, 0}, {0, 0, -1}, {0, 1, -1}, {-1, 0, 0}},
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{{0, 0, 0}, {0, 1, 0}, {0, 1, -1}, {-1, 0, 0}},
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{{0, 0, 0}, {0, 0, -1}, {1, 0, -1}, {0, -1, 0}},
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{{0, 0, 0}, {1, 0, 0}, {1, 0, -1}, {0, -1, 0}},
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{{0, 0, 0}, {0, 0, -1}, {-1, -1, 0}, {0, -1, 0}},
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{{0, 0, 0}, {0, 0, -1}, {-1, -1, 0}, {-1, 0, 0}},
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},
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};
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long all_rel_grid_address[4][24][4][3];
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long rel_grid_addresses[24][4][3];
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double rec_vectors[4][3][3] = {{{-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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{{1, -1, 1}, {-1, 1, 1}, {-1, -1, -1}}};
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long i, j, k, l, 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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main_diagonal = gridsys_get_thm_relative_grid_address(
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rel_grid_addresses, rec_vectors[i]);
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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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}
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}
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}
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}
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}
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