mirror of https://github.com/phonopy/phono3py.git
Add grid system module in c
This commit is contained in:
Atsushi Togo
parent
e32ccaee65
commit
af42b5206a
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@ -114,3 +114,40 @@ install(TARGETS phmod_static ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
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# Header file
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install(FILES ${PROJECT_SOURCE_DIR}/c/phononmod.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
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########
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# grid #
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########
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# Source code
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set(SOURCES_GRIDMOD
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${PROJECT_SOURCE_DIR}/c/bzgrid.c
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${PROJECT_SOURCE_DIR}/c/grgrid.c
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${PROJECT_SOURCE_DIR}/c/gridsys.c
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${PROJECT_SOURCE_DIR}/c/lagrid.c
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${PROJECT_SOURCE_DIR}/c/phonoc_utils.c
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${PROJECT_SOURCE_DIR}/c/snf3x3.c
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${PROJECT_SOURCE_DIR}/c/tetrahedron_method.c
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${PROJECT_SOURCE_DIR}/c/triplet.c
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${PROJECT_SOURCE_DIR}/c/triplet_grid.c
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${PROJECT_SOURCE_DIR}/c/triplet_iw.c)
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# Shared library
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add_library(gridmod SHARED ${SOURCES_GRIDMOD})
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if(NOT MSVC)
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target_link_libraries(gridmod m ${openmp})
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endif()
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set_property(TARGET gridmod PROPERTY VERSION ${serial})
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set_property(TARGET gridmod PROPERTY SOVERSION ${soserial})
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install(TARGETS gridmod LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
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# Static link library
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add_library(gridmod_static STATIC ${SOURCES_PHONONMOD})
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set_property(TARGET gridmod_static PROPERTY VERSION ${serial})
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set_property(TARGET gridmod_static PROPERTY SOVERSION ${soserial})
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set_property(TARGET gridmod_static PROPERTY OUTPUT_NAME phmod)
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install(TARGETS gridmod_static ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR})
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# Header file
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install(FILES ${PROJECT_SOURCE_DIR}/c/gridmod.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
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@ -0,0 +1,397 @@
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/* Copyright (C) 2021 Atsushi Togo */
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/* All rights reserved. */
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/* This file is part of phonopy. */
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/* Redistribution and use in source and binary forms, with or without */
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/* modification, are permitted provided that the following conditions */
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/* are met: */
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/* * Redistributions of source code must retain the above copyright */
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/* notice, this list of conditions and the following disclaimer. */
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/* * Redistributions in binary form must reproduce the above copyright */
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/* notice, this list of conditions and the following disclaimer in */
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/* the documentation and/or other materials provided with the */
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/* distribution. */
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/* * Neither the name of the phonopy project nor the names of its */
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/* contributors may be used to endorse or promote products derived */
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/* from this software without specific prior written permission. */
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/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
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/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
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/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
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/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
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/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
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/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
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/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
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/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
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/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
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/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
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/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
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/* POSSIBILITY OF SUCH DAMAGE. */
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#include "gridsys.h"
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#include "bzgrid.h"
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#include "lagrid.h"
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#include "grgrid.h"
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#include "tetrahedron_method.h"
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#include "triplet.h"
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#include "triplet_iw.h"
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#include <stdio.h>
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#include <stdlib.h>
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long
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gridsys_get_triplets_reciprocal_mesh_at_q(long *map_triplets,
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long *map_q,
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const long grid_point,
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const long D_diag[3],
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const long is_time_reversal,
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const long num_rot,
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const long (*rec_rotations)[3][3],
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const long swappable)
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{
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return tpl_get_triplets_reciprocal_mesh_at_q(map_triplets,
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map_q,
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grid_point,
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D_diag,
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is_time_reversal,
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num_rot,
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rec_rotations,
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swappable);
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}
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long gridsys_get_BZ_triplets_at_q(long (*triplets)[3],
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const long grid_point,
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const long (*bz_grid_addresses)[3],
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const long *bz_map,
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const long *map_triplets,
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const long num_map_triplets,
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const long D_diag[3],
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const long Q[3][3],
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const long bz_grid_type)
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{
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ConstBZGrid *bzgrid;
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long i, j, num_ir;
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if ((bzgrid = (ConstBZGrid*) malloc(sizeof(ConstBZGrid))) == NULL) {
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warning_print("Memory could not be allocated.");
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return 0;
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}
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bzgrid->addresses = bz_grid_addresses;
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bzgrid->gp_map = bz_map;
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bzgrid->type = bz_grid_type;
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for (i = 0; i < 3; i++) {
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bzgrid->D_diag[i] = D_diag[i];
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bzgrid->PS[i] = 0;
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for (j = 0; j < 3; j++) {
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bzgrid->Q[i][j] = Q[i][j];
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}
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}
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bzgrid->size = num_map_triplets;
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num_ir = tpl_get_BZ_triplets_at_q(triplets,
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grid_point,
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bzgrid,
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map_triplets);
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free(bzgrid);
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bzgrid = NULL;
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return num_ir;
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}
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/* relative_grid_addresses are given as P multipled with those from dataset,
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* i.e.,
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* np.dot(relative_grid_addresses, P.T) */
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long gridsys_get_integration_weight(double *iw,
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char *iw_zero,
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const double *frequency_points,
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const long num_band0,
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const long relative_grid_address[24][4][3],
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const long D_diag[3],
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const long (*triplets)[3],
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const long num_triplets,
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const long (*bz_grid_addresses)[3],
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const long *bz_map,
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const long bz_grid_type,
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const double *frequencies1,
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const long num_band1,
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const double *frequencies2,
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const long num_band2,
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const long tp_type,
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const long openmp_per_triplets,
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const long openmp_per_bands)
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{
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ConstBZGrid *bzgrid;
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long i;
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if ((bzgrid = (ConstBZGrid*) malloc(sizeof(ConstBZGrid))) == NULL) {
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warning_print("Memory could not be allocated.");
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return 0;
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}
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bzgrid->addresses = bz_grid_addresses;
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bzgrid->gp_map = bz_map;
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bzgrid->type = bz_grid_type;
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for (i = 0; i < 3; i++) {
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bzgrid->D_diag[i] = D_diag[i];
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}
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tpl_get_integration_weight(iw,
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iw_zero,
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frequency_points,
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num_band0,
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relative_grid_address,
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triplets,
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num_triplets,
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bzgrid,
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frequencies1,
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num_band1,
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frequencies2,
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num_band2,
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tp_type,
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openmp_per_triplets,
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openmp_per_bands);
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free(bzgrid);
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bzgrid = NULL;
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return 1;
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}
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void gridsys_get_integration_weight_with_sigma(double *iw,
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char *iw_zero,
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const double sigma,
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const double sigma_cutoff,
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const double *frequency_points,
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const long num_band0,
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const long (*triplets)[3],
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const long num_triplets,
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const double *frequencies,
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const long num_band,
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const long tp_type)
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{
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tpl_get_integration_weight_with_sigma(iw,
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iw_zero,
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sigma,
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sigma_cutoff,
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frequency_points,
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num_band0,
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triplets,
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num_triplets,
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frequencies,
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num_band,
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tp_type);
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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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{
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return grg_get_grid_index(address, D_diag);
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}
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void gridsys_get_gr_grid_addresses(long gr_grid_addresses[][3],
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const long D_diag[3])
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{
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grg_get_all_grid_addresses(gr_grid_addresses, D_diag);
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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,
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const long D_diag[3],
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const long Q[3][3])
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{
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return grg_transform_rotations(transformed_rots,
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rotations,
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num_rot,
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D_diag,
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Q);
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}
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long gridsys_get_snf3x3(long D_diag[3],
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long P[3][3],
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long Q[3][3],
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const long A[3][3])
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{
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return grg_get_snf3x3(D_diag, P, Q, A);
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}
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/* The rotations are those after proper transformation in GRGrid. */
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long gridsys_get_ir_reciprocal_mesh(long *ir_mapping_table,
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const long D_diag[3],
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const long PS[3],
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const long is_time_reversal,
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const long (*rec_rotations)[3][3],
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const long num_rot)
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{
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long num_ir;
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num_ir = bzg_get_ir_reciprocal_mesh(ir_mapping_table,
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D_diag,
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PS,
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is_time_reversal,
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rec_rotations,
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num_rot);
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return num_ir;
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}
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long gridsys_get_bz_grid_address(long (*bz_grid_addresses)[3],
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long *bz_map,
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long *bzg2grg,
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const long (*grid_address)[3],
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const long D_diag[3],
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const long Q[3][3],
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const long PS[3],
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const double rec_lattice[3][3],
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const long type)
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{
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BZGrid *bzgrid;
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long i, j, size;
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if ((bzgrid = (BZGrid*) malloc(sizeof(BZGrid))) == NULL) {
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warning_print("Memory could not be allocated.");
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return 0;
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}
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bzgrid->addresses = bz_grid_addresses;
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bzgrid->gp_map = bz_map;
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bzgrid->bzg2grg = bzg2grg;
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bzgrid->type = type;
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for (i = 0; i < 3; i++) {
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bzgrid->D_diag[i] = D_diag[i];
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bzgrid->PS[i] = PS[i];
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for (j = 0; j < 3; j++) {
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bzgrid->Q[i][j] = Q[i][j];
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bzgrid->reclat[i][j] = rec_lattice[i][j];
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}
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}
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if (bzg_get_bz_grid_addresses(bzgrid, grid_address)) {
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size = bzgrid->size;
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} else {
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size = 0;
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}
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free(bzgrid);
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bzgrid = NULL;
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return size;
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}
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/* relative_grid_addresses are given as P multipled with those from dataset,
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* i.e.,
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* np.dot(relative_grid_addresses, P.T) */
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long
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gridsys_get_neighboring_gird_points(long *relative_grid_points,
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const long *grid_points,
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const long (*relative_grid_address)[3],
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const long D_diag[3],
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const long (*bz_grid_addresses)[3],
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const long *bz_map,
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const long bz_grid_type,
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const long num_grid_points,
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const long num_relative_grid_address)
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{
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long i;
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ConstBZGrid *bzgrid;
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if ((bzgrid = (ConstBZGrid*) malloc(sizeof(ConstBZGrid))) == NULL) {
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warning_print("Memory could not be allocated.");
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return 0;
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}
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bzgrid->addresses = bz_grid_addresses;
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bzgrid->gp_map = bz_map;
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bzgrid->type = bz_grid_type;
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for (i = 0; i < 3; i++) {
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bzgrid->D_diag[i] = D_diag[i];
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}
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#pragma omp parallel for
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for (i = 0; i < num_grid_points; i++) {
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tpi_get_neighboring_grid_points
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(relative_grid_points + i * num_relative_grid_address,
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grid_points[i],
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relative_grid_address,
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num_relative_grid_address,
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bzgrid);
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}
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free(bzgrid);
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bzgrid = NULL;
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return 1;
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}
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/* relative_grid_addresses are given as P multipled with those from dataset,
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* i.e.,
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* np.dot(relative_grid_addresses, P.T) */
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long gridsys_set_integration_weights(double *iw,
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const double *frequency_points,
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const long num_band0,
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const long num_band,
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const long num_gp,
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const long (*relative_grid_address)[4][3],
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const long D_diag[3],
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const long *grid_points,
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const long (*bz_grid_addresses)[3],
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const long *bz_map,
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const long bz_grid_type,
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const double *frequencies)
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{
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long i, j, k, bi;
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long vertices[24][4];
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double freq_vertices[24][4];
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ConstBZGrid *bzgrid;
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if ((bzgrid = (ConstBZGrid*) malloc(sizeof(ConstBZGrid))) == NULL) {
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warning_print("Memory could not be allocated.");
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return 0;
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}
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bzgrid->addresses = bz_grid_addresses;
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bzgrid->gp_map = bz_map;
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bzgrid->type = bz_grid_type;
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for (i = 0; i < 3; i++) {
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bzgrid->D_diag[i] = D_diag[i];
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}
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#pragma omp parallel for private(j, k, bi, vertices, freq_vertices)
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for (i = 0; i < num_gp; i++) {
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for (j = 0; j < 24; j++) {
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tpi_get_neighboring_grid_points(vertices[j],
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grid_points[i],
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relative_grid_address[j],
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4,
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bzgrid);
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}
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for (bi = 0; bi < num_band; bi++) {
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for (j = 0; j < 24; j++) {
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for (k = 0; k < 4; k++) {
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freq_vertices[j][k] = frequencies[vertices[j][k] * num_band + bi];
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}
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}
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for (j = 0; j < num_band0; j++) {
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iw[i * num_band0 * num_band + j * num_band + bi] =
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thm_get_integration_weight(frequency_points[j], freq_vertices, 'I');
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}
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}
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}
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free(bzgrid);
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bzgrid = NULL;
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return 1;
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}
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@ -0,0 +1,136 @@
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/* Copyright (C) 2021 Atsushi Togo */
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/* All rights reserved. */
|
||||
|
||||
/* This file is part of phonopy. */
|
||||
|
||||
/* Redistribution and use in source and binary forms, with or without */
|
||||
/* modification, are permitted provided that the following conditions */
|
||||
/* are met: */
|
||||
|
||||
/* * Redistributions of source code must retain the above copyright */
|
||||
/* notice, this list of conditions and the following disclaimer. */
|
||||
|
||||
/* * Redistributions in binary form must reproduce the above copyright */
|
||||
/* notice, this list of conditions and the following disclaimer in */
|
||||
/* the documentation and/or other materials provided with the */
|
||||
/* distribution. */
|
||||
|
||||
/* * Neither the name of the phonopy project nor the names of its */
|
||||
/* contributors may be used to endorse or promote products derived */
|
||||
/* from this software without specific prior written permission. */
|
||||
|
||||
/* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS */
|
||||
/* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT */
|
||||
/* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS */
|
||||
/* FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE */
|
||||
/* COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, */
|
||||
/* INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, */
|
||||
/* BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; */
|
||||
/* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER */
|
||||
/* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT */
|
||||
/* LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN */
|
||||
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
|
||||
/* POSSIBILITY OF SUCH DAMAGE. */
|
||||
|
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#ifndef __grid_H__
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#define __grid_H__
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long
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gridsys_get_triplets_reciprocal_mesh_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,
|
||||
const long (*rec_rotations)[3][3],
|
||||
const long swappable);
|
||||
long gridsys_get_BZ_triplets_at_q(long (*triplets)[3],
|
||||
const long grid_point,
|
||||
const long (*bz_grid_addresses)[3],
|
||||
const long *bz_map,
|
||||
const long *map_triplets,
|
||||
const long num_map_triplets,
|
||||
const long D_diag[3],
|
||||
const long Q[3][3],
|
||||
const long bz_grid_type);
|
||||
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],
|
||||
const long D_diag[3],
|
||||
const long (*triplets)[3],
|
||||
const long num_triplets,
|
||||
const long (*bz_grid_addresses)[3],
|
||||
const long *bz_map,
|
||||
const long bz_grid_type,
|
||||
const double *frequencies1,
|
||||
const long num_band1,
|
||||
const double *frequencies2,
|
||||
const long num_band2,
|
||||
const long tp_type,
|
||||
const long openmp_per_triplets,
|
||||
const long openmp_per_bands);
|
||||
void gridsys_get_integration_weight_with_sigma(double *iw,
|
||||
char *iw_zero,
|
||||
const double sigma,
|
||||
const double sigma_cutoff,
|
||||
const double *frequency_points,
|
||||
const long num_band0,
|
||||
const long (*triplets)[3],
|
||||
const long num_triplets,
|
||||
const double *frequencies,
|
||||
const long num_band,
|
||||
const long tp_type);
|
||||
long gridsys_get_grid_index_from_address(const long address[3],
|
||||
const long D_diag[3]);
|
||||
void gridsys_get_gr_grid_addresses(long gr_grid_addresses[][3],
|
||||
const long D_diag[3]);
|
||||
long gridsys_transform_rotations(long (*transformed_rots)[3][3],
|
||||
const long (*rotations)[3][3],
|
||||
const long num_rot,
|
||||
const long D_diag[3],
|
||||
const long Q[3][3]);
|
||||
long gridsys_get_snf3x3(long D_diag[3],
|
||||
long P[3][3],
|
||||
long Q[3][3],
|
||||
const long A[3][3]);
|
||||
long gridsys_get_ir_reciprocal_mesh(long *ir_mapping_table,
|
||||
const long D_diag[3],
|
||||
const long PS[3],
|
||||
const long is_time_reversal,
|
||||
const long (*rec_rotations)[3][3],
|
||||
const long num_rot);
|
||||
long gridsys_get_bz_grid_address(long (*bz_grid_addresses)[3],
|
||||
long *bz_map,
|
||||
long *bzg2grg,
|
||||
const long (*grid_address)[3],
|
||||
const long D_diag[3],
|
||||
const long Q[3][3],
|
||||
const long PS[3],
|
||||
const double rec_lattice[3][3],
|
||||
const long type);
|
||||
long
|
||||
gridsys_get_neighboring_gird_points(long *relative_grid_points,
|
||||
const long *grid_points,
|
||||
const long (*relative_grid_address)[3],
|
||||
const long D_diag[3],
|
||||
const long (*bz_grid_addresses)[3],
|
||||
const long *bz_map,
|
||||
const long bz_grid_type,
|
||||
const long num_grid_points,
|
||||
const long num_relative_grid_address);
|
||||
long gridsys_set_integration_weights(double *iw,
|
||||
const double *frequency_points,
|
||||
const long num_band0,
|
||||
const long num_band,
|
||||
const long num_gp,
|
||||
const long (*relative_grid_address)[4][3],
|
||||
const long D_diag[3],
|
||||
const long *grid_points,
|
||||
const long (*bz_grid_addresses)[3],
|
||||
const long *bz_map,
|
||||
const long bz_grid_type,
|
||||
const double *frequencies);
|
||||
|
||||
#endif
|
||||
|
|
@ -227,3 +227,17 @@ int phonopy_dsyev(double *data,
|
|||
|
||||
return (int)info;
|
||||
}
|
||||
|
||||
|
||||
lapack_complex_double
|
||||
phonoc_complex_prod(const lapack_complex_double a,
|
||||
const lapack_complex_double b)
|
||||
{
|
||||
lapack_complex_double c;
|
||||
c = lapack_make_complex_double
|
||||
(lapack_complex_double_real(a) * lapack_complex_double_real(b) -
|
||||
lapack_complex_double_imag(a) * lapack_complex_double_imag(b),
|
||||
lapack_complex_double_imag(a) * lapack_complex_double_real(b) +
|
||||
lapack_complex_double_real(a) * lapack_complex_double_imag(b));
|
||||
return c;
|
||||
}
|
||||
|
|
|
|||
|
|
@ -67,4 +67,8 @@ int phonopy_dsyev(double *data,
|
|||
const int size,
|
||||
const int algorithm);
|
||||
|
||||
lapack_complex_double
|
||||
phonoc_complex_prod(const lapack_complex_double a,
|
||||
const lapack_complex_double b);
|
||||
|
||||
#endif
|
||||
|
|
|
|||
|
|
@ -35,7 +35,6 @@
|
|||
#include <math.h>
|
||||
#include "phonoc_const.h"
|
||||
#include "phonoc_utils.h"
|
||||
#include "lapack_wrapper.h"
|
||||
|
||||
#define THZTOEVPARKB 47.992398658977166
|
||||
#define INVSQRT2PI 0.3989422804014327
|
||||
|
|
@ -54,16 +53,3 @@ double phonoc_inv_sinh_occupation(const double x, const double t)
|
|||
{
|
||||
return 1.0 / sinh(x * THZTOEVPARKB / 2 / t);
|
||||
}
|
||||
|
||||
lapack_complex_double
|
||||
phonoc_complex_prod(const lapack_complex_double a,
|
||||
const lapack_complex_double b)
|
||||
{
|
||||
lapack_complex_double c;
|
||||
c = lapack_make_complex_double
|
||||
(lapack_complex_double_real(a) * lapack_complex_double_real(b) -
|
||||
lapack_complex_double_imag(a) * lapack_complex_double_imag(b),
|
||||
lapack_complex_double_imag(a) * lapack_complex_double_real(b) +
|
||||
lapack_complex_double_real(a) * lapack_complex_double_imag(b));
|
||||
return c;
|
||||
}
|
||||
|
|
|
|||
|
|
@ -35,13 +35,8 @@
|
|||
#ifndef __phonoc_utils_H__
|
||||
#define __phonoc_utils_H__
|
||||
|
||||
#include "lapack_wrapper.h"
|
||||
|
||||
double phonoc_bose_einstein(const double x, const double t);
|
||||
double phonoc_gaussian(const double x, const double sigma);
|
||||
double phonoc_inv_sinh_occupation(const double x, const double t);
|
||||
lapack_complex_double
|
||||
phonoc_complex_prod(const lapack_complex_double a,
|
||||
const lapack_complex_double b);
|
||||
|
||||
#endif
|
||||
|
|
|
|||
|
|
@ -38,7 +38,6 @@
|
|||
#include <math.h>
|
||||
#include "phonoc_array.h"
|
||||
#include "phonoc_const.h"
|
||||
#include "phonoc_utils.h"
|
||||
#include "real_to_reciprocal.h"
|
||||
#include "lapack_wrapper.h"
|
||||
|
||||
|
|
|
|||
|
|
@ -34,7 +34,6 @@
|
|||
|
||||
#include <stdlib.h>
|
||||
#include <math.h>
|
||||
#include "phonoc_utils.h"
|
||||
#include "reciprocal_to_normal.h"
|
||||
#include "lapack_wrapper.h"
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue