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Minor refactoring of C part

This commit is contained in:
Atsushi Togo 2021-03-05 08:05:38 +09:00
parent f40823fe0a
commit e5f5231d92
4 changed files with 18 additions and 19 deletions
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2
c/phono3py.c
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@ -36,12 +36,12 @@
#include "lapack_wrapper.h"
#include "phonoc_array.h"
#include "bzgrid.h"
#include "collision_matrix.h"
#include "fc3.h"
#include "interaction.h"
#include "imag_self_energy_with_g.h"
#include "isotope.h"
#include "bzgrid.h"
#include "pp_collision.h"
#include "real_self_energy.h"
#include "grgrid.h"

15
c/triplet.c
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@ -34,7 +34,6 @@
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#include "bzgrid.h"
#include "grgrid.h"
#include "triplet.h"
#include "triplet_iw.h"
@ -231,13 +230,7 @@ static long get_triplets_reciprocal_mesh_at_q(long *map_triplets,
GRGCONST long (*rotations)[3][3],
const long swappable)
{
MatLONG *rot_real;
long i, num_ir;
rot_real = bzg_alloc_MatLONG(num_rot);
for (i = 0; i < num_rot; i++) {
bzg_copy_matrix_l3(rot_real->mat[i], rotations[i]);
}
long num_ir;
num_ir = tpk_get_ir_triplets_at_q(map_triplets,
map_q,
@ -245,10 +238,8 @@ static long get_triplets_reciprocal_mesh_at_q(long *map_triplets,
grid_point,
mesh,
is_time_reversal,
rot_real,
rotations,
num_rot,
swappable);
bzg_free_MatLONG(rot_real);
return num_ir;
}

16
c/triplet_kpoint.c
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@ -200,13 +200,20 @@ long tpk_get_ir_triplets_at_q(long *map_triplets,
const long grid_point,
const long mesh[3],
const long is_time_reversal,
const MatLONG * rotations,
GRGCONST long (*rotations)[3][3],
const long num_rot,
const long swappable)
{
long num_ir;
MatLONG *rot_reciprocal;
long i, num_ir;
MatLONG *rot_real, *rot_reciprocal;
rot_real = bzg_alloc_MatLONG(num_rot);
for (i = 0; i < num_rot; i++) {
bzg_copy_matrix_l3(rot_real->mat[i], rotations[i]);
}
rot_reciprocal = bzg_get_point_group_reciprocal(rot_real, is_time_reversal);
bzg_free_MatLONG(rot_real);
rot_reciprocal = bzg_get_point_group_reciprocal(rotations, is_time_reversal);
num_ir = get_ir_triplets_at_q(map_triplets,
map_q,
grid_address,
@ -215,6 +222,7 @@ long tpk_get_ir_triplets_at_q(long *map_triplets,
rot_reciprocal,
swappable);
bzg_free_MatLONG(rot_reciprocal);
return num_ir;
}

4
c/triplet_kpoint.h
View File

@ -37,7 +37,6 @@
#ifndef __triplet_kpoint_H__
#define __triplet_kpoint_H__
#include "bzgrid.h"
#include "grgrid.h"
long tpk_get_ir_triplets_at_q(long *map_triplets,
@ -46,7 +45,8 @@ long tpk_get_ir_triplets_at_q(long *map_triplets,
const long grid_point,
const long mesh[3],
const long is_time_reversal,
const MatLONG * rotations,
GRGCONST long (*rotations)[3][3],
const long num_rot,
const long swappable);
long tpk_get_BZ_triplets_at_q(long (*triplets)[3],
const long grid_point,