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Rename kpoint -> bzgrid

This commit is contained in:
Atsushi Togo 2021-03-05 07:53:05 +09:00
parent bdf40bccd1
commit f40823fe0a
13 changed files with 206 additions and 210 deletions
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2
CMakeLists.txt
View File

@ -43,13 +43,13 @@ set(BLAS_LIBRARIES "-lopenblas")
# Source code
include_directories("${PROJECT_SOURCE_DIR}/c")
set(SOURCES_PHONO3PY
${PROJECT_SOURCE_DIR}/c/bzgrid.c
${PROJECT_SOURCE_DIR}/c/collision_matrix.c
${PROJECT_SOURCE_DIR}/c/fc3.c
${PROJECT_SOURCE_DIR}/c/grgrid.c
${PROJECT_SOURCE_DIR}/c/imag_self_energy_with_g.c
${PROJECT_SOURCE_DIR}/c/interaction.c
${PROJECT_SOURCE_DIR}/c/isotope.c
${PROJECT_SOURCE_DIR}/c/kpoint.c
${PROJECT_SOURCE_DIR}/c/lapack_wrapper.c
${PROJECT_SOURCE_DIR}/c/phono3py.c
${PROJECT_SOURCE_DIR}/c/phonoc_utils.c

116
c/kpoint.c → c/bzgrid.c
View File

@ -35,18 +35,18 @@
#include <stdio.h>
#include <stdlib.h>
#include <stddef.h>
#include "kpoint.h"
#include "bzgrid.h"
#include "grgrid.h"
#ifdef KPTWARNING
#ifdef BZGWARNING
#include <stdio.h>
#define warning_print(...) fprintf(stderr,__VA_ARGS__)
#else
#define warning_print(...)
#endif
#define KPT_NUM_BZ_SEARCH_SPACE 125
static long bz_search_space[KPT_NUM_BZ_SEARCH_SPACE][3] = {
#define BZG_NUM_BZ_SEARCH_SPACE 125
static long bz_search_space[BZG_NUM_BZ_SEARCH_SPACE][3] = {
{ 0, 0, 0},
{ 0, 0, 1},
{ 0, 0, 2},
@ -193,34 +193,34 @@ static long get_ir_reciprocal_mesh_distortion(long grid_address[][3],
const MatLONG *rot_reciprocal);
static long relocate_BZ_grid_address(long bz_grid_address[][3],
long bz_map[],
KPTCONST long grid_address[][3],
GRGCONST long grid_address[][3],
const long mesh[3],
KPTCONST double rec_lattice[3][3],
GRGCONST double rec_lattice[3][3],
const long is_shift[3]);
static long get_bz_grid_addresses(long bz_grid_address[][3],
long bz_map[][2],
KPTCONST long grid_address[][3],
GRGCONST long grid_address[][3],
const long mesh[3],
KPTCONST double rec_lattice[3][3],
GRGCONST double rec_lattice[3][3],
const long is_shift[3]);
static double get_tolerance_for_BZ_reduction(KPTCONST double rec_lattice[3][3],
static double get_tolerance_for_BZ_reduction(GRGCONST double rec_lattice[3][3],
const long mesh[3]);
static long get_num_ir(long ir_mapping_table[], const long mesh[3]);
static long check_mesh_symmetry(const long mesh[3],
const long is_shift[3],
const MatLONG *rot_reciprocal);
static void transpose_matrix_l3(long a[3][3], KPTCONST long b[3][3]);
static void transpose_matrix_l3(long a[3][3], GRGCONST long b[3][3]);
static void multiply_matrix_l3(long m[3][3],
KPTCONST long a[3][3], KPTCONST long b[3][3]);
static long check_identity_matrix_l3(KPTCONST long a[3][3],
KPTCONST long b[3][3]);
GRGCONST long a[3][3], GRGCONST long b[3][3]);
static long check_identity_matrix_l3(GRGCONST long a[3][3],
GRGCONST long b[3][3]);
static void multiply_matrix_vector_d3(double v[3],
KPTCONST double a[3][3],
GRGCONST double a[3][3],
const double b[3]);
static double norm_squared_d3(const double a[3]);
long kpt_get_irreducible_reciprocal_mesh(long grid_address[][3],
long bzg_get_irreducible_reciprocal_mesh(long grid_address[][3],
long ir_mapping_table[],
const long mesh[3],
const long is_shift[3],
@ -237,13 +237,13 @@ long kpt_get_irreducible_reciprocal_mesh(long grid_address[][3],
return num_ir;
}
MatLONG *kpt_get_point_group_reciprocal(const MatLONG * rotations,
MatLONG *bzg_get_point_group_reciprocal(const MatLONG * rotations,
const long is_time_reversal)
{
return get_point_group_reciprocal(rotations, is_time_reversal);
}
long kpt_get_ir_reciprocal_mesh(long grid_address[][3],
long bzg_get_ir_reciprocal_mesh(long grid_address[][3],
long ir_mapping_table[],
const long mesh[3],
const long is_shift[3],
@ -261,16 +261,16 @@ long kpt_get_ir_reciprocal_mesh(long grid_address[][3],
is_shift,
rot_reciprocal);
kpt_free_MatLONG(rot_reciprocal);
bzg_free_MatLONG(rot_reciprocal);
rot_reciprocal = NULL;
return num_ir;
}
long kpt_relocate_BZ_grid_address(long bz_grid_address[][3],
long bzg_relocate_BZ_grid_address(long bz_grid_address[][3],
long bz_map[],
KPTCONST long grid_address[][3],
GRGCONST long grid_address[][3],
const long mesh[3],
KPTCONST double rec_lattice[3][3],
GRGCONST double rec_lattice[3][3],
const long is_shift[3])
{
return relocate_BZ_grid_address(bz_grid_address,
@ -281,11 +281,11 @@ long kpt_relocate_BZ_grid_address(long bz_grid_address[][3],
is_shift);
}
long kpt_get_bz_grid_addresses(long bz_grid_address[][3],
long bzg_get_bz_grid_addresses(long bz_grid_address[][3],
long bz_map[][2],
KPTCONST long grid_address[][3],
GRGCONST long grid_address[][3],
const long mesh[3],
KPTCONST double rec_lattice[3][3],
GRGCONST double rec_lattice[3][3],
const long is_shift[3])
{
return get_bz_grid_addresses(bz_grid_address,
@ -296,7 +296,7 @@ long kpt_get_bz_grid_addresses(long bz_grid_address[][3],
is_shift);
}
void kpt_copy_matrix_l3(long a[3][3], KPTCONST long b[3][3])
void bzg_copy_matrix_l3(long a[3][3], GRGCONST long b[3][3])
{
a[0][0] = b[0][0];
a[0][1] = b[0][1];
@ -309,8 +309,8 @@ void kpt_copy_matrix_l3(long a[3][3], KPTCONST long b[3][3])
a[2][2] = b[2][2];
}
void kpt_multiply_matrix_vector_l3(long v[3],
KPTCONST long a[3][3],
void bzg_multiply_matrix_vector_l3(long v[3],
GRGCONST long a[3][3],
const long b[3])
{
long i;
@ -321,7 +321,7 @@ void kpt_multiply_matrix_vector_l3(long v[3],
v[i] = c[i];
}
MatLONG * kpt_alloc_MatLONG(const long size)
MatLONG * bzg_alloc_MatLONG(const long size)
{
MatLONG *matlong;
@ -346,7 +346,7 @@ MatLONG * kpt_alloc_MatLONG(const long size)
return matlong;
}
void kpt_free_MatLONG(MatLONG * matlong)
void bzg_free_MatLONG(MatLONG * matlong)
{
if (matlong->size > 0) {
free(matlong->mat);
@ -363,7 +363,7 @@ static MatLONG *get_point_group_reciprocal(const MatLONG * rotations,
long i, j, num_rot;
MatLONG *rot_reciprocal, *rot_return;
long *unique_rot;
KPTCONST long inversion[3][3] = {
GRGCONST long inversion[3][3] = {
{-1, 0, 0 },
{ 0,-1, 0 },
{ 0, 0,-1 }
@ -374,18 +374,18 @@ static MatLONG *get_point_group_reciprocal(const MatLONG * rotations,
unique_rot = NULL;
if (is_time_reversal) {
if ((rot_reciprocal = kpt_alloc_MatLONG(rotations->size * 2)) == NULL) {
if ((rot_reciprocal = bzg_alloc_MatLONG(rotations->size * 2)) == NULL) {
return NULL;
}
} else {
if ((rot_reciprocal = kpt_alloc_MatLONG(rotations->size)) == NULL) {
if ((rot_reciprocal = bzg_alloc_MatLONG(rotations->size)) == NULL) {
return NULL;
}
}
if ((unique_rot = (long*)malloc(sizeof(long) * rot_reciprocal->size)) == NULL) {
warning_print("Memory of unique_rot could not be allocated.");
kpt_free_MatLONG(rot_reciprocal);
bzg_free_MatLONG(rot_reciprocal);
rot_reciprocal = NULL;
return NULL;
}
@ -418,15 +418,15 @@ static MatLONG *get_point_group_reciprocal(const MatLONG * rotations,
;
}
if ((rot_return = kpt_alloc_MatLONG(num_rot)) != NULL) {
if ((rot_return = bzg_alloc_MatLONG(num_rot)) != NULL) {
for (i = 0; i < num_rot; i++) {
kpt_copy_matrix_l3(rot_return->mat[i], rot_reciprocal->mat[unique_rot[i]]);
bzg_copy_matrix_l3(rot_return->mat[i], rot_reciprocal->mat[unique_rot[i]]);
}
}
free(unique_rot);
unique_rot = NULL;
kpt_free_MatLONG(rot_reciprocal);
bzg_free_MatLONG(rot_reciprocal);
rot_reciprocal = NULL;
return rot_return;
@ -481,7 +481,7 @@ static long get_ir_reciprocal_mesh_normal(long grid_address[][3],
is_shift);
ir_mapping_table[i] = i;
for (j = 0; j < rot_reciprocal->size; j++) {
kpt_multiply_matrix_vector_l3(address_double_rot,
bzg_multiply_matrix_vector_l3(address_double_rot,
rot_reciprocal->mat[j],
address_double);
grid_point_rot = grg_get_double_grid_index(address_double_rot, mesh, is_shift);
@ -569,13 +569,13 @@ get_ir_reciprocal_mesh_distortion(long grid_address[][3],
static long relocate_BZ_grid_address(long bz_grid_address[][3],
long bz_map[],
KPTCONST long grid_address[][3],
GRGCONST long grid_address[][3],
const long mesh[3],
KPTCONST double rec_lattice[3][3],
GRGCONST double rec_lattice[3][3],
const long is_shift[3])
{
double tolerance, min_distance;
double q_vector[3], distance[KPT_NUM_BZ_SEARCH_SPACE];
double q_vector[3], distance[BZG_NUM_BZ_SEARCH_SPACE];
long bzmesh[3], bz_address_double[3];
long i, boundary_num_gp, total_num_gp, bzgp, gp, num_bzmesh;
long j, k, min_index;
@ -596,7 +596,7 @@ static long relocate_BZ_grid_address(long bz_grid_address[][3],
/* Multithreading doesn't work for this loop since gp calculated */
/* with boundary_num_gp is unstable to store bz_grid_address. */
for (i = 0; i < total_num_gp; i++) {
for (j = 0; j < KPT_NUM_BZ_SEARCH_SPACE; j++) {
for (j = 0; j < BZG_NUM_BZ_SEARCH_SPACE; j++) {
for (k = 0; k < 3; k++) {
q_vector[k] =
((grid_address[i][k] + bz_search_space[j][k] * mesh[k]) * 2 +
@ -607,14 +607,14 @@ static long relocate_BZ_grid_address(long bz_grid_address[][3],
}
min_distance = distance[0];
min_index = 0;
for (j = 1; j < KPT_NUM_BZ_SEARCH_SPACE; j++) {
for (j = 1; j < BZG_NUM_BZ_SEARCH_SPACE; j++) {
if (distance[j] < min_distance) {
min_distance = distance[j];
min_index = j;
}
}
for (j = 0; j < KPT_NUM_BZ_SEARCH_SPACE; j++) {
for (j = 0; j < BZG_NUM_BZ_SEARCH_SPACE; j++) {
if (distance[j] < min_distance + tolerance) {
if (j == min_index) {
gp = i;
@ -641,13 +641,13 @@ static long relocate_BZ_grid_address(long bz_grid_address[][3],
static long get_bz_grid_addresses(long bz_grid_address[][3],
long bz_map[][2],
KPTCONST long grid_address[][3],
GRGCONST long grid_address[][3],
const long mesh[3],
KPTCONST double rec_lattice[3][3],
GRGCONST double rec_lattice[3][3],
const long is_shift[3])
{
double tolerance, min_distance;
double q_vector[3], distance[KPT_NUM_BZ_SEARCH_SPACE];
double q_vector[3], distance[BZG_NUM_BZ_SEARCH_SPACE];
long i, j, k, min_index, num_gp, multi;
tolerance = get_tolerance_for_BZ_reduction(rec_lattice, mesh);
@ -656,7 +656,7 @@ static long get_bz_grid_addresses(long bz_grid_address[][3],
for (i = 0; i < mesh[0] * mesh[1] * mesh[2]; i++) {
multi = 0;
for (j = 0; j < KPT_NUM_BZ_SEARCH_SPACE; j++) {
for (j = 0; j < BZG_NUM_BZ_SEARCH_SPACE; j++) {
for (k = 0; k < 3; k++) {
q_vector[k] =
((grid_address[i][k] + bz_search_space[j][k] * mesh[k]) * 2 +
@ -667,14 +667,14 @@ static long get_bz_grid_addresses(long bz_grid_address[][3],
}
min_distance = distance[0];
min_index = 0;
for (j = 1; j < KPT_NUM_BZ_SEARCH_SPACE; j++) {
for (j = 1; j < BZG_NUM_BZ_SEARCH_SPACE; j++) {
if (distance[j] < min_distance) {
min_distance = distance[j];
min_index = j;
}
}
for (j = 0; j < KPT_NUM_BZ_SEARCH_SPACE; j++) {
for (j = 0; j < BZG_NUM_BZ_SEARCH_SPACE; j++) {
if (distance[j] < min_distance + tolerance) {
for (k = 0; k < 3; k++) {
bz_grid_address[num_gp][k] =
@ -691,7 +691,7 @@ static long get_bz_grid_addresses(long bz_grid_address[][3],
return num_gp;
}
static double get_tolerance_for_BZ_reduction(KPTCONST double rec_lattice[3][3],
static double get_tolerance_for_BZ_reduction(GRGCONST double rec_lattice[3][3],
const long mesh[3])
{
long i, j;
@ -780,7 +780,7 @@ static long check_mesh_symmetry(const long mesh[3],
((eq[2] && mesh[2] == mesh[0] && is_shift[2] == is_shift[0]) || (!eq[2])));
}
static void transpose_matrix_l3(long a[3][3], KPTCONST long b[3][3])
static void transpose_matrix_l3(long a[3][3], GRGCONST long b[3][3])
{
long c[3][3];
c[0][0] = b[0][0];
@ -792,12 +792,12 @@ static void transpose_matrix_l3(long a[3][3], KPTCONST long b[3][3])
c[2][0] = b[0][2];
c[2][1] = b[1][2];
c[2][2] = b[2][2];
kpt_copy_matrix_l3(a, c);
bzg_copy_matrix_l3(a, c);
}
static void multiply_matrix_l3(long m[3][3],
KPTCONST long a[3][3],
KPTCONST long b[3][3])
GRGCONST long a[3][3],
GRGCONST long b[3][3])
{
long i, j; /* a_ij */
long c[3][3];
@ -807,11 +807,11 @@ static void multiply_matrix_l3(long m[3][3],
a[i][0] * b[0][j] + a[i][1] * b[1][j] + a[i][2] * b[2][j];
}
}
kpt_copy_matrix_l3(m, c);
bzg_copy_matrix_l3(m, c);
}
static long check_identity_matrix_l3(KPTCONST long a[3][3],
KPTCONST long b[3][3])
static long check_identity_matrix_l3(GRGCONST long a[3][3],
GRGCONST long b[3][3])
{
if ( a[0][0] - b[0][0] ||
a[0][1] - b[0][1] ||
@ -830,7 +830,7 @@ static long check_identity_matrix_l3(KPTCONST long a[3][3],
}
static void multiply_matrix_vector_d3(double v[3],
KPTCONST double a[3][3],
GRGCONST double a[3][3],
const double b[3])
{
long i;

36
c/kpoint.h → c/bzgrid.h
View File

@ -32,48 +32,46 @@
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#ifndef __kpoint_H__
#define __kpoint_H__
#ifndef __bzgrid_H__
#define __bzgrid_H__
#ifndef KPTCONST
#define KPTCONST
#endif
#include "grgrid.h"
typedef struct {
long size;
long (*mat)[3][3];
} MatLONG;
long kpt_get_irreducible_reciprocal_mesh(long grid_address[][3],
long bzg_get_irreducible_reciprocal_mesh(long grid_address[][3],
long ir_mapping_table[],
const long mesh[3],
const long is_shift[3],
const MatLONG *rot_reciprocal);
MatLONG *kpt_get_point_group_reciprocal(const MatLONG * rotations,
MatLONG *bzg_get_point_group_reciprocal(const MatLONG * rotations,
const long is_time_reversal);
long kpt_get_ir_reciprocal_mesh(long grid_address[][3],
long bzg_get_ir_reciprocal_mesh(long grid_address[][3],
long ir_mapping_table[],
const long mesh[3],
const long is_shift[3],
const long is_time_reversal,
const MatLONG * rotations);
long kpt_relocate_BZ_grid_address(long bz_grid_address[][3],
long bzg_relocate_BZ_grid_address(long bz_grid_address[][3],
long bz_map[],
KPTCONST long grid_address[][3],
GRGCONST long grid_address[][3],
const long mesh[3],
KPTCONST double rec_lattice[3][3],
GRGCONST double rec_lattice[3][3],
const long is_shift[3]);
long kpt_get_bz_grid_addresses(long bz_grid_address[][3],
long bzg_get_bz_grid_addresses(long bz_grid_address[][3],
long bz_map[][2],
KPTCONST long grid_address[][3],
GRGCONST long grid_address[][3],
const long mesh[3],
KPTCONST double rec_lattice[3][3],
GRGCONST double rec_lattice[3][3],
const long is_shift[3]);
void kpt_copy_matrix_l3(long a[3][3], KPTCONST long b[3][3]);
void kpt_multiply_matrix_vector_l3(long v[3],
KPTCONST long a[3][3],
void bzg_copy_matrix_l3(long a[3][3], GRGCONST long b[3][3]);
void bzg_multiply_matrix_vector_l3(long v[3],
GRGCONST long a[3][3],
const long b[3]);
MatLONG * kpt_alloc_MatLONG(const long size);
void kpt_free_MatLONG(MatLONG * matlong);
MatLONG * bzg_alloc_MatLONG(const long size);
void bzg_free_MatLONG(MatLONG * matlong);
#endif

106
c/grgrid.c
View File

@ -60,45 +60,45 @@ static void get_double_grid_address(long address_double[3],
const long address[3],
const long PS[3]);
static long rotate_grid_index(const long grid_index,
MATCONST long rotation[3][3],
GRGCONST long rotation[3][3],
const long D_diag[3],
const long PS[3]);
static void get_ir_grid_map(long ir_grid_indices[],
MATCONST long (*rotations)[3][3],
GRGCONST long (*rotations)[3][3],
const long num_rot,
const long D_diag[3],
const long PS[3]);
static long mat_get_determinant_l3(MATCONST long a[3][3]);
static double mat_get_determinant_d3(MATCONST double a[3][3]);
static void mat_cast_matrix_3l_to_3d(double m[3][3], MATCONST long a[3][3]);
static void mat_cast_matrix_3d_to_3l(long m[3][3], MATCONST double a[3][3]);
static long mat_get_determinant_l3(GRGCONST long a[3][3]);
static double mat_get_determinant_d3(GRGCONST double a[3][3]);
static void mat_cast_matrix_3l_to_3d(double m[3][3], GRGCONST long a[3][3]);
static void mat_cast_matrix_3d_to_3l(long m[3][3], GRGCONST double a[3][3]);
static long mat_get_similar_matrix_ld3(double m[3][3],
MATCONST long a[3][3],
MATCONST double b[3][3],
GRGCONST long a[3][3],
GRGCONST double b[3][3],
const double precision);
static long mat_check_identity_matrix_l3(MATCONST long a[3][3],
MATCONST long b[3][3]);
static long mat_check_identity_matrix_ld3(MATCONST long a[3][3],
MATCONST double b[3][3],
static long mat_check_identity_matrix_l3(GRGCONST long a[3][3],
GRGCONST long b[3][3]);
static long mat_check_identity_matrix_ld3(GRGCONST long a[3][3],
GRGCONST double b[3][3],
const double symprec);
static long mat_inverse_matrix_d3(double m[3][3],
MATCONST double a[3][3],
GRGCONST double a[3][3],
const double precision);
static void mat_transpose_matrix_l3(long a[3][3], MATCONST long b[3][3]);
static void mat_transpose_matrix_l3(long a[3][3], GRGCONST long b[3][3]);
static void mat_multiply_matrix_vector_l3(long v[3],
MATCONST long a[3][3],
GRGCONST long a[3][3],
const long b[3]);
static void mat_multiply_matrix_l3(long m[3][3],
MATCONST long a[3][3],
MATCONST long b[3][3]);
GRGCONST long a[3][3],
GRGCONST long b[3][3]);
static void mat_multiply_matrix_ld3(double m[3][3],
MATCONST long a[3][3],
MATCONST double b[3][3]);
GRGCONST long a[3][3],
GRGCONST double b[3][3]);
static void mat_multiply_matrix_d3(double m[3][3],
MATCONST double a[3][3],
MATCONST double b[3][3]);
static void mat_copy_matrix_l3(long a[3][3], MATCONST long b[3][3]);
static void mat_copy_matrix_d3(double a[3][3], MATCONST double b[3][3]);
GRGCONST double a[3][3],
GRGCONST double b[3][3]);
static void mat_copy_matrix_l3(long a[3][3], GRGCONST long b[3][3]);
static void mat_copy_matrix_d3(double a[3][3], GRGCONST double b[3][3]);
static void mat_copy_vector_l3(long a[3], const long b[3]);
static long mat_modulo_l(const long a, const long b);
static long mat_Nint(const double a);
@ -108,7 +108,7 @@ static double mat_Dabs(const double a);
long grg_get_snf3x3(long D_diag[3],
long P[3][3],
long Q[3][3],
MATCONST long A[3][3])
GRGCONST long A[3][3])
{
long i, j, succeeded;
long D[3][3];
@ -143,10 +143,10 @@ err:
/* vectors. */
/* num_rot : Number of rotations */
long grg_transform_rotations(long (*transformed_rots)[3][3],
MATCONST long (*rotations)[3][3],
GRGCONST long (*rotations)[3][3],
const long num_rot,
const long D_diag[3],
MATCONST long Q[3][3])
GRGCONST long Q[3][3])
{
long i, j, k;
double r[3][3], Q_double[3][3];
@ -261,7 +261,7 @@ void grg_get_grid_address_from_index(long address[3],
/* Rotate grid point by index */
/* ---------------------------*/
long grg_rotate_grid_index(const long grid_index,
MATCONST long rotation[3][3],
GRGCONST long rotation[3][3],
const long D_diag[3],
const long PS[3])
{
@ -272,7 +272,7 @@ long grg_rotate_grid_index(const long grid_index,
/* Find irreducible grid points */
/* -----------------------------*/
void grg_get_ir_grid_map(long ir_grid_indices[],
MATCONST long (*rotations)[3][3],
GRGCONST long (*rotations)[3][3],
const long num_rot,
const long D_diag[3],
const long PS[3])
@ -289,12 +289,12 @@ void grg_get_ir_grid_map(long ir_grid_indices[],
/* included. */
/* Return 0 if failed */
long grg_get_reciprocal_point_group(long rec_rotations[48][3][3],
MATCONST long (*rotations)[3][3],
GRGCONST long (*rotations)[3][3],
const long num_rot,
const long is_time_reversal)
{
long i, j, num_rot_ret, inv_exist;
MATCONST long inversion[3][3] = {
GRGCONST long inversion[3][3] = {
{-1, 0, 0 },
{ 0,-1, 0 },
{ 0, 0,-1 }
@ -462,7 +462,7 @@ static void get_double_grid_address(long address_double[3],
}
static long rotate_grid_index(const long grid_index,
MATCONST long rotation[3][3],
GRGCONST long rotation[3][3],
const long D_diag[3],
const long PS[3])
{
@ -475,7 +475,7 @@ static long rotate_grid_index(const long grid_index,
}
static void get_ir_grid_map(long ir_grid_indices[],
MATCONST long (*rotations)[3][3],
GRGCONST long (*rotations)[3][3],
const long num_rot,
const long D_diag[3],
const long PS[3])
@ -506,21 +506,21 @@ static void get_ir_grid_map(long ir_grid_indices[],
}
static long mat_get_determinant_l3(MATCONST long a[3][3])
static long mat_get_determinant_l3(GRGCONST long a[3][3])
{
return a[0][0] * (a[1][1] * a[2][2] - a[1][2] * a[2][1])
+ a[0][1] * (a[1][2] * a[2][0] - a[1][0] * a[2][2])
+ a[0][2] * (a[1][0] * a[2][1] - a[1][1] * a[2][0]);
}
static double mat_get_determinant_d3(MATCONST double a[3][3])
static double mat_get_determinant_d3(GRGCONST double a[3][3])
{
return a[0][0] * (a[1][1] * a[2][2] - a[1][2] * a[2][1])
+ a[0][1] * (a[1][2] * a[2][0] - a[1][0] * a[2][2])
+ a[0][2] * (a[1][0] * a[2][1] - a[1][1] * a[2][0]);
}
static void mat_cast_matrix_3l_to_3d(double m[3][3], MATCONST long a[3][3])
static void mat_cast_matrix_3l_to_3d(double m[3][3], GRGCONST long a[3][3])
{
m[0][0] = a[0][0];
m[0][1] = a[0][1];
@ -533,7 +533,7 @@ static void mat_cast_matrix_3l_to_3d(double m[3][3], MATCONST long a[3][3])
m[2][2] = a[2][2];
}
static void mat_cast_matrix_3d_to_3l(long m[3][3], MATCONST double a[3][3])
static void mat_cast_matrix_3d_to_3l(long m[3][3], GRGCONST double a[3][3])
{
m[0][0] = mat_Nint(a[0][0]);
m[0][1] = mat_Nint(a[0][1]);
@ -547,8 +547,8 @@ static void mat_cast_matrix_3d_to_3l(long m[3][3], MATCONST double a[3][3])
}
static long mat_get_similar_matrix_ld3(double m[3][3],
MATCONST long a[3][3],
MATCONST double b[3][3],
GRGCONST long a[3][3],
GRGCONST double b[3][3],
const double precision)
{
double c[3][3];
@ -561,8 +561,8 @@ static long mat_get_similar_matrix_ld3(double m[3][3],
return 1;
}
static long mat_check_identity_matrix_l3(MATCONST long a[3][3],
MATCONST long b[3][3])
static long mat_check_identity_matrix_l3(GRGCONST long a[3][3],
GRGCONST long b[3][3])
{
if (a[0][0] - b[0][0] ||
a[0][1] - b[0][1] ||
@ -580,8 +580,8 @@ static long mat_check_identity_matrix_l3(MATCONST long a[3][3],
}
}
static long mat_check_identity_matrix_ld3(MATCONST long a[3][3],
MATCONST double b[3][3],
static long mat_check_identity_matrix_ld3(GRGCONST long a[3][3],
GRGCONST double b[3][3],
const double symprec)
{
if (mat_Dabs(a[0][0] - b[0][0]) > symprec ||
@ -601,7 +601,7 @@ static long mat_check_identity_matrix_ld3(MATCONST long a[3][3],
}
static long mat_inverse_matrix_d3(double m[3][3],
MATCONST double a[3][3],
GRGCONST double a[3][3],
const double precision)
{
double det;
@ -625,7 +625,7 @@ static long mat_inverse_matrix_d3(double m[3][3],
return 1;
}
static void mat_transpose_matrix_l3(long a[3][3], MATCONST long b[3][3])
static void mat_transpose_matrix_l3(long a[3][3], GRGCONST long b[3][3])
{
long c[3][3];
c[0][0] = b[0][0];
@ -641,7 +641,7 @@ static void mat_transpose_matrix_l3(long a[3][3], MATCONST long b[3][3])
}
static void mat_multiply_matrix_vector_l3(long v[3],
MATCONST long a[3][3],
GRGCONST long a[3][3],
const long b[3])
{
long i;
@ -655,8 +655,8 @@ static void mat_multiply_matrix_vector_l3(long v[3],
}
static void mat_multiply_matrix_l3(long m[3][3],
MATCONST long a[3][3],
MATCONST long b[3][3])
GRGCONST long a[3][3],
GRGCONST long b[3][3])
{
long i, j; /* a_ij */
long c[3][3];
@ -670,8 +670,8 @@ static void mat_multiply_matrix_l3(long m[3][3],
}
static void mat_multiply_matrix_ld3(double m[3][3],
MATCONST long a[3][3],
MATCONST double b[3][3])
GRGCONST long a[3][3],
GRGCONST double b[3][3])
{
long i, j; /* a_ij */
double c[3][3];
@ -685,8 +685,8 @@ static void mat_multiply_matrix_ld3(double m[3][3],
}
static void mat_multiply_matrix_d3(double m[3][3],
MATCONST double a[3][3],
MATCONST double b[3][3])
GRGCONST double a[3][3],
GRGCONST double b[3][3])
{
long i, j; /* a_ij */
double c[3][3];
@ -699,7 +699,7 @@ static void mat_multiply_matrix_d3(double m[3][3],
mat_copy_matrix_d3(m, c);
}
static void mat_copy_matrix_l3(long a[3][3], MATCONST long b[3][3])
static void mat_copy_matrix_l3(long a[3][3], GRGCONST long b[3][3])
{
a[0][0] = b[0][0];
a[0][1] = b[0][1];
@ -712,7 +712,7 @@ static void mat_copy_matrix_l3(long a[3][3], MATCONST long b[3][3])
a[2][2] = b[2][2];
}
static void mat_copy_matrix_d3(double a[3][3], MATCONST double b[3][3])
static void mat_copy_matrix_d3(double a[3][3], GRGCONST double b[3][3])
{
a[0][0] = b[0][0];
a[0][1] = b[0][1];

16
c/grgrid.h
View File

@ -37,8 +37,8 @@
#include <stddef.h>
#ifndef MATCONST
#define MATCONST
#ifndef GRGCONST
#define GRGCONST
#endif
#ifdef MATWARNING
@ -50,12 +50,12 @@
long grg_get_snf3x3(long D_diag[3],
long P[3][3],
long Q[3][3],
MATCONST long A[3][3]);
GRGCONST long A[3][3]);
long grg_transform_rotations(long (*transformed_rots)[3][3],
MATCONST long (*rotations)[3][3],
GRGCONST long (*rotations)[3][3],
const long num_rot,
const long D_diag[3],
MATCONST long Q[3][3]);
GRGCONST long Q[3][3]);
void grg_get_all_grid_addresses(long grid_address[][3], const long D_diag[3]);
void grg_get_double_grid_address(long address_double[3],
const long address[3],
@ -74,16 +74,16 @@ void grg_get_grid_address_from_index(long address[3],
const long grid_index,
const long D_diag[3]);
long grg_rotate_grid_index(const long grid_index,
MATCONST long rotations[3][3],
GRGCONST long rotations[3][3],
const long D_diag[3],
const long PS[3]);
void grg_get_ir_grid_map(long ir_grid_indices[],
MATCONST long (*rotations)[3][3],
GRGCONST long (*rotations)[3][3],
const long num_rot,
const long D_diag[3],
const long PS[3]);
long grg_get_reciprocal_point_group(long rec_rotations[48][3][3],
MATCONST long (*rotations)[3][3],
GRGCONST long (*rotations)[3][3],
const long num_rot,
const long is_time_reversal);

14
c/phono3py.c
View File

@ -41,7 +41,7 @@
#include "interaction.h"
#include "imag_self_energy_with_g.h"
#include "isotope.h"
#include "kpoint.h"
#include "bzgrid.h"
#include "pp_collision.h"
#include "real_self_energy.h"
#include "grgrid.h"
@ -620,18 +620,18 @@ long ph3py_get_ir_reciprocal_mesh(long grid_address[][3],
long i, num_ir;
MatLONG *rotations;
rotations = kpt_alloc_MatLONG(num_rot);
rotations = bzg_alloc_MatLONG(num_rot);
for (i = 0; i < num_rot; i++) {
kpt_copy_matrix_l3(rotations->mat[i], rotations_in[i]);
bzg_copy_matrix_l3(rotations->mat[i], rotations_in[i]);
}
num_ir = kpt_get_ir_reciprocal_mesh(grid_address,
num_ir = bzg_get_ir_reciprocal_mesh(grid_address,
ir_mapping_table,
mesh,
is_shift,
is_time_reversal,
rotations);
kpt_free_MatLONG(rotations);
bzg_free_MatLONG(rotations);
return num_ir;
}
@ -642,7 +642,7 @@ long ph3py_relocate_BZ_grid_address(long bz_grid_address[][3],
PHPYCONST double rec_lattice[3][3],
const long is_shift[3])
{
return kpt_relocate_BZ_grid_address(bz_grid_address,
return bzg_relocate_BZ_grid_address(bz_grid_address,
bz_map,
grid_address,
mesh,
@ -657,7 +657,7 @@ long ph3py_get_bz_grid_addresses(long bz_grid_address[][3],
PHPYCONST double rec_lattice[3][3],
const long is_shift[3])
{
return kpt_get_bz_grid_addresses(bz_grid_address,
return bzg_get_bz_grid_addresses(bz_grid_address,
bz_map,
grid_address,
mesh,

27
c/triplet.c
View File

@ -34,7 +34,8 @@
/* ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE */
/* POSSIBILITY OF SUCH DAMAGE. */
#include "kpoint.h"
#include "bzgrid.h"
#include "grgrid.h"
#include "triplet.h"
#include "triplet_iw.h"
#include "triplet_kpoint.h"
@ -46,12 +47,12 @@ static long get_triplets_reciprocal_mesh_at_q(long *map_triplets,
const long mesh[3],
const long is_time_reversal,
const long num_rot,
TPLCONST long (*rotations)[3][3],
GRGCONST long (*rotations)[3][3],
const long swappable);
long tpl_get_BZ_triplets_at_q(long (*triplets)[3],
const long grid_point,
TPLCONST long (*bz_grid_address)[3],
GRGCONST long (*bz_grid_address)[3],
const long *bz_map,
const long *map_triplets,
const long num_map_triplets,
@ -73,7 +74,7 @@ long tpl_get_triplets_reciprocal_mesh_at_q(long *map_triplets,
const long mesh[3],
const long is_time_reversal,
const long num_rot,
TPLCONST long (*rotations)[3][3],
GRGCONST long (*rotations)[3][3],
const long swappable)
{
return get_triplets_reciprocal_mesh_at_q(map_triplets,
@ -91,11 +92,11 @@ void tpl_get_integration_weight(double *iw,
char *iw_zero,
const double *frequency_points,
const long num_band0,
TPLCONST long relative_grid_address[24][4][3],
GRGCONST long relative_grid_address[24][4][3],
const long mesh[3],
TPLCONST long (*triplets)[3],
GRGCONST long (*triplets)[3],
const long num_triplets,
TPLCONST long (*bz_grid_address)[3],
GRGCONST long (*bz_grid_address)[3],
const long *bz_map,
const double *frequencies1,
const long num_band1,
@ -141,7 +142,7 @@ void tpl_get_integration_weight_with_sigma(double *iw,
const double sigma_cutoff,
const double *frequency_points,
const long num_band0,
TPLCONST long (*triplets)[3],
GRGCONST long (*triplets)[3],
const long num_triplets,
const double *frequencies,
const long num_band,
@ -193,7 +194,7 @@ long tpl_is_N(const long triplet[3], const long *grid_address)
void tpl_set_relative_grid_address(
long tp_relative_grid_address[2][24][4][3],
TPLCONST long relative_grid_address[24][4][3],
GRGCONST long relative_grid_address[24][4][3],
const long tp_type)
{
long i, j, k, l;
@ -227,15 +228,15 @@ static long get_triplets_reciprocal_mesh_at_q(long *map_triplets,
const long mesh[3],
const long is_time_reversal,
const long num_rot,
TPLCONST long (*rotations)[3][3],
GRGCONST long (*rotations)[3][3],
const long swappable)
{
MatLONG *rot_real;
long i, num_ir;
rot_real = kpt_alloc_MatLONG(num_rot);
rot_real = bzg_alloc_MatLONG(num_rot);
for (i = 0; i < num_rot; i++) {
kpt_copy_matrix_l3(rot_real->mat[i], rotations[i]);
bzg_copy_matrix_l3(rot_real->mat[i], rotations[i]);
}
num_ir = tpk_get_ir_triplets_at_q(map_triplets,
@ -247,7 +248,7 @@ static long get_triplets_reciprocal_mesh_at_q(long *map_triplets,
rot_real,
swappable);
kpt_free_MatLONG(rot_real);
bzg_free_MatLONG(rot_real);
return num_ir;
}

19
c/triplet.h
View File

@ -37,11 +37,8 @@
#ifndef __triplet_H__
#define __triplet_H__
#ifndef TPLCONST
#define TPLCONST
#endif
#include <stddef.h>
#include "grgrid.h"
/* Irreducible triplets of k-points are searched under conservation of */
/* :math:``\mathbf{k}_1 + \mathbf{k}_2 + \mathbf{k}_3 = \mathbf{G}``. */
@ -56,7 +53,7 @@ long tpl_get_triplets_reciprocal_mesh_at_q(long *map_triplets,
const long mesh[3],
const long is_time_reversal,
const long num_rot,
TPLCONST long (*rotations)[3][3],
GRGCONST long (*rotations)[3][3],
const long swappable);
/* Irreducible grid-point-triplets in BZ are stored. */
/* triplets are recovered from grid_point and triplet_weights. */
@ -66,7 +63,7 @@ long tpl_get_triplets_reciprocal_mesh_at_q(long *map_triplets,
/* Number of ir-triplets is returned. */
long tpl_get_BZ_triplets_at_q(long (*triplets)[3],
const long grid_point,
TPLCONST long (*bz_grid_address)[3],
GRGCONST long (*bz_grid_address)[3],
const long *bz_map,
const long *map_triplets,
const long num_map_triplets,
@ -75,11 +72,11 @@ void tpl_get_integration_weight(double *iw,
char *iw_zero,
const double *frequency_points,
const long num_band0,
TPLCONST long relative_grid_address[24][4][3],
GRGCONST long relative_grid_address[24][4][3],
const long mesh[3],
TPLCONST long (*triplets)[3],
GRGCONST long (*triplets)[3],
const long num_triplets,
TPLCONST long (*bz_grid_address)[3],
GRGCONST long (*bz_grid_address)[3],
const long *bz_map,
const double *frequencies1,
const long num_band1,
@ -94,7 +91,7 @@ void tpl_get_integration_weight_with_sigma(double *iw,
const double sigma_cutoff,
const double *frequency_points,
const long num_band0,
TPLCONST long (*triplets)[3],
GRGCONST long (*triplets)[3],
const long num_triplets,
const double *frequencies,
const long num_band,
@ -103,7 +100,7 @@ void tpl_get_integration_weight_with_sigma(double *iw,
long tpl_is_N(const long triplet[3], const long *grid_address);
void tpl_set_relative_grid_address(
long tp_relative_grid_address[2][24][4][3],
TPLCONST long relative_grid_address[24][4][3],
GRGCONST long relative_grid_address[24][4][3],
const long tp_type);
#endif

28
c/triplet_iw.c
View File

@ -42,7 +42,7 @@
static void set_freq_vertices(double freq_vertices[3][24][4],
const double *frequencies1,
const double *frequencies2,
TPLCONST long vertices[2][24][4],
GRGCONST long vertices[2][24][4],
const long num_band1,
const long num_band2,
const long b1,
@ -50,15 +50,15 @@ static void set_freq_vertices(double freq_vertices[3][24][4],
const long tp_type);
static long set_g(double g[3],
const double f0,
TPLCONST double freq_vertices[3][24][4],
GRGCONST double freq_vertices[3][24][4],
const long max_i);
static long in_tetrahedra(const double f0, TPLCONST double freq_vertices[24][4]);
static long in_tetrahedra(const double f0, GRGCONST double freq_vertices[24][4]);
static void get_triplet_tetrahedra_vertices(
long vertices[2][24][4],
TPLCONST long tp_relative_grid_address[2][24][4][3],
GRGCONST long tp_relative_grid_address[2][24][4][3],
const long mesh[3],
const long triplet[3],
TPLCONST long (*bz_grid_address)[3],
GRGCONST long (*bz_grid_address)[3],
const long *bz_map);
void
@ -66,11 +66,11 @@ tpi_get_integration_weight(double *iw,
char *iw_zero,
const double *frequency_points,
const long num_band0,
TPLCONST long tp_relative_grid_address[2][24][4][3],
GRGCONST long tp_relative_grid_address[2][24][4][3],
const long mesh[3],
const long triplets[3],
const long num_triplets,
TPLCONST long (*bz_grid_address)[3],
GRGCONST long (*bz_grid_address)[3],
const long *bz_map,
const double *frequencies1,
const long num_band1,
@ -211,10 +211,10 @@ void tpi_get_integration_weight_with_sigma(double *iw,
void
tpi_get_neighboring_grid_points(long neighboring_grid_points[],
const long grid_point,
TPLCONST long relative_grid_address[][3],
GRGCONST long relative_grid_address[][3],
const long num_relative_grid_address,
const long mesh[3],
TPLCONST long bz_grid_address[][3],
GRGCONST long bz_grid_address[][3],
const long bz_map[])
{
long bzmesh[3], address_double[3], bz_address_double[3], PS[3];
@ -245,7 +245,7 @@ tpi_get_neighboring_grid_points(long neighboring_grid_points[],
static void set_freq_vertices(double freq_vertices[3][24][4],
const double *frequencies1,
const double *frequencies2,
TPLCONST long vertices[2][24][4],
GRGCONST long vertices[2][24][4],
const long num_band1,
const long num_band2,
const long b1,
@ -283,7 +283,7 @@ static void set_freq_vertices(double freq_vertices[3][24][4],
/* calculation. */
static long set_g(double g[3],
const double f0,
TPLCONST double freq_vertices[3][24][4],
GRGCONST double freq_vertices[3][24][4],
const long max_i)
{
long i, iw_zero;
@ -302,7 +302,7 @@ static long set_g(double g[3],
return iw_zero;
}
static long in_tetrahedra(const double f0, TPLCONST double freq_vertices[24][4])
static long in_tetrahedra(const double f0, GRGCONST double freq_vertices[24][4])
{
long i, j;
double fmin, fmax;
@ -330,10 +330,10 @@ static long in_tetrahedra(const double f0, TPLCONST double freq_vertices[24][4])
static void get_triplet_tetrahedra_vertices(
long vertices[2][24][4],
TPLCONST long tp_relative_grid_address[2][24][4][3],
GRGCONST long tp_relative_grid_address[2][24][4][3],
const long mesh[3],
const long triplet[3],
TPLCONST long (*bz_grid_address)[3],
GRGCONST long (*bz_grid_address)[3],
const long *bz_map)
{
long i, j;

10
c/triplet_iw.h
View File

@ -35,18 +35,18 @@
#ifndef __triplet_iw_H__
#define __triplet_iw_H__
#include "triplet.h"
#include "grgrid.h"
void
tpi_get_integration_weight(double *iw,
char *iw_zero,
const double *frequency_points,
const long num_band0,
TPLCONST long tp_relative_grid_address[2][24][4][3],
GRGCONST long tp_relative_grid_address[2][24][4][3],
const long mesh[3],
const long triplets[3],
const long num_triplets,
TPLCONST long (*bz_grid_address)[3],
GRGCONST long (*bz_grid_address)[3],
const long *bz_map,
const double *frequencies1,
const long num_band1,
@ -69,10 +69,10 @@ void tpi_get_integration_weight_with_sigma(double *iw,
void
tpi_get_neighboring_grid_points(long neighboring_grid_points[],
const long grid_point,
TPLCONST long relative_grid_address[][3],
GRGCONST long relative_grid_address[][3],
const long num_relative_grid_address,
const long mesh[3],
TPLCONST long bz_grid_address[][3],
GRGCONST long bz_grid_address[][3],
const long bz_map[]);
#endif

34
c/triplet_kpoint.c
View File

@ -36,13 +36,13 @@
#include <stddef.h>
#include <stdlib.h>
#include "kpoint.h"
#include "bzgrid.h"
#include "grgrid.h"
#include "triplet.h"
#include "triplet_kpoint.h"
#define KPT_NUM_BZ_SEARCH_SPACE 125
static long bz_search_space[KPT_NUM_BZ_SEARCH_SPACE][3] = {
#define BZG_NUM_BZ_SEARCH_SPACE 125
static long bz_search_space[BZG_NUM_BZ_SEARCH_SPACE][3] = {
{ 0, 0, 0},
{ 0, 0, 1},
{ 0, 0, 2},
@ -179,7 +179,7 @@ static long get_ir_triplets_at_q(long *map_triplets,
const long swappable);
static long get_BZ_triplets_at_q(long (*triplets)[3],
const long grid_point,
TPLCONST long (*bz_grid_address)[3],
GRGCONST long (*bz_grid_address)[3],
const long *bz_map,
const long *map_triplets,
const long num_map_triplets,
@ -206,7 +206,7 @@ long tpk_get_ir_triplets_at_q(long *map_triplets,
long num_ir;
MatLONG *rot_reciprocal;
rot_reciprocal = kpt_get_point_group_reciprocal(rotations, is_time_reversal);
rot_reciprocal = bzg_get_point_group_reciprocal(rotations, is_time_reversal);
num_ir = get_ir_triplets_at_q(map_triplets,
map_q,
grid_address,
@ -214,13 +214,13 @@ long tpk_get_ir_triplets_at_q(long *map_triplets,
mesh,
rot_reciprocal,
swappable);
kpt_free_MatLONG(rot_reciprocal);
bzg_free_MatLONG(rot_reciprocal);
return num_ir;
}
long tpk_get_BZ_triplets_at_q(long (*triplets)[3],
const long grid_point,
TPLCONST long (*bz_grid_address)[3],
GRGCONST long (*bz_grid_address)[3],
const long *bz_map,
const long *map_triplets,
const long num_map_triplets,
@ -264,12 +264,12 @@ static long get_ir_triplets_at_q(long *map_triplets,
rot_reciprocal_q = get_point_group_reciprocal_with_q(rot_reciprocal,
mesh,
grid_point);
num_ir_q = kpt_get_irreducible_reciprocal_mesh(grid_address,
num_ir_q = bzg_get_irreducible_reciprocal_mesh(grid_address,
map_q,
mesh,
is_shift,
rot_reciprocal_q);
kpt_free_MatLONG(rot_reciprocal_q);
bzg_free_MatLONG(rot_reciprocal_q);
rot_reciprocal_q = NULL;
if ((third_q = (long*) malloc(sizeof(long) * num_ir_q)) == NULL) {
@ -343,7 +343,7 @@ ret:
static long get_BZ_triplets_at_q(long (*triplets)[3],
const long grid_point,
TPLCONST long (*bz_grid_address)[3],
GRGCONST long (*bz_grid_address)[3],
const long *bz_map,
const long *map_triplets,
const long num_map_triplets,
@ -416,7 +416,7 @@ static long get_third_q_of_triplets_at_q(long bz_address[3][3],
{
long i, j, smallest_g, smallest_index, sum_g, delta_g[3];
long prod_bzmesh;
long bzgp[KPT_NUM_BZ_SEARCH_SPACE];
long bzgp[BZG_NUM_BZ_SEARCH_SPACE];
long bz_address_double[3], PS[3];
prod_bzmesh = bzmesh[0] * bzmesh[1] * bzmesh[2];
@ -431,7 +431,7 @@ static long get_third_q_of_triplets_at_q(long bz_address[3][3],
delta_g[i] /= mesh[i];
}
for (i = 0; i < KPT_NUM_BZ_SEARCH_SPACE; i++) {
for (i = 0; i < BZG_NUM_BZ_SEARCH_SPACE; i++) {
for (j = 0; j < 3; j++) {
bz_address_double[j] = (bz_address[q_index][j] +
bz_search_space[i][j] * mesh[j]) * 2;
@ -439,7 +439,7 @@ static long get_third_q_of_triplets_at_q(long bz_address[3][3],
bzgp[i] = bz_map[grg_get_double_grid_index(bz_address_double, bzmesh, PS)];
}
for (i = 0; i < KPT_NUM_BZ_SEARCH_SPACE; i++) {
for (i = 0; i < BZG_NUM_BZ_SEARCH_SPACE; i++) {
if (bzgp[i] != prod_bzmesh) {
goto escape;
}
@ -450,7 +450,7 @@ escape:
smallest_g = 4;
smallest_index = 0;
for (i = 0; i < KPT_NUM_BZ_SEARCH_SPACE; i++) {
for (i = 0; i < BZG_NUM_BZ_SEARCH_SPACE; i++) {
if (bzgp[i] < prod_bzmesh) { /* q'' is in BZ */
sum_g = (labs(delta_g[0] + bz_search_space[i][0]) +
labs(delta_g[1] + bz_search_space[i][1]) +
@ -494,7 +494,7 @@ static MatLONG *get_point_group_reciprocal_with_q(const MatLONG * rot_reciprocal
ir_rot[i] = -1;
}
for (i = 0; i < rot_reciprocal->size; i++) {
kpt_multiply_matrix_vector_l3(adrs_rot, rot_reciprocal->mat[i], adrs);
bzg_multiply_matrix_vector_l3(adrs_rot, rot_reciprocal->mat[i], adrs);
gp_rot = grg_get_grid_index(adrs_rot, mesh);
if (gp_rot == grid_point) {
@ -503,9 +503,9 @@ static MatLONG *get_point_group_reciprocal_with_q(const MatLONG * rot_reciprocal
}
}
if ((rot_reciprocal_q = kpt_alloc_MatLONG(num_rot)) != NULL) {
if ((rot_reciprocal_q = bzg_alloc_MatLONG(num_rot)) != NULL) {
for (i = 0; i < num_rot; i++) {
kpt_copy_matrix_l3(rot_reciprocal_q->mat[i],
bzg_copy_matrix_l3(rot_reciprocal_q->mat[i],
rot_reciprocal->mat[ir_rot[i]]);
}
}

6
c/triplet_kpoint.h
View File

@ -37,8 +37,8 @@
#ifndef __triplet_kpoint_H__
#define __triplet_kpoint_H__
#include "kpoint.h"
#include "triplet.h"
#include "bzgrid.h"
#include "grgrid.h"
long tpk_get_ir_triplets_at_q(long *map_triplets,
long *map_q,
@ -50,7 +50,7 @@ long tpk_get_ir_triplets_at_q(long *map_triplets,
const long swappable);
long tpk_get_BZ_triplets_at_q(long (*triplets)[3],
const long grid_point,
TPLCONST long (*bz_grid_address)[3],
GRGCONST long (*bz_grid_address)[3],
const long *bz_map,
const long *map_triplets,
const long num_map_triplets,

2
setup.py
View File

@ -207,13 +207,13 @@ include_dirs += include_dirs_lapacke
print("extra_link_args", extra_link_args)
sources_phono3py = ['c/_phono3py.c',
'c/bzgrid.c',
'c/collision_matrix.c',
'c/grgrid.c',
'c/fc3.c',
'c/imag_self_energy_with_g.c',
'c/interaction.c',
'c/isotope.c',
'c/kpoint.c',
'c/lapack_wrapper.c',
'c/phono3py.c',
'c/phonoc_utils.c',