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Some OpenMP controls are moved to real_to_reciprocal.c and reciprocal_to_normal.c from interaction.c

This commit is contained in:
Atsushi Togo 2017-03-26 18:12:10 +09:00
parent 6320ca1f93
commit 55e0ea6811
3 changed files with 161 additions and 57 deletions
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70
c/anharmonic/phonon3/interaction.c
View File

@ -293,60 +293,36 @@ static void real_to_normal(double *fc3_normal_squared,
fc3_reciprocal =
(lapack_complex_double*)malloc(sizeof(lapack_complex_double) *
num_patom * num_patom * num_patom * 27);
if (openmp_at_bands) {
real_to_reciprocal_openmp(fc3_reciprocal,
q,
fc3,
shortest_vectors,
multiplicity,
p2s_map,
s2p_map);
} else {
real_to_reciprocal(fc3_reciprocal,
q,
fc3,
shortest_vectors,
multiplicity,
p2s_map,
s2p_map);
}
real_to_reciprocal(fc3_reciprocal,
q,
fc3,
shortest_vectors,
multiplicity,
p2s_map,
s2p_map,
openmp_at_bands);
if (openmp_at_bands) {
#ifdef MEASURE_R2N
printf("At triplet %d/%d (# of bands=%d):\n",
triplet_index, num_triplets, num_band0);
#endif
reciprocal_to_normal_squared_openmp(fc3_normal_squared,
g_zero,
fc3_reciprocal,
freqs0,
freqs1,
freqs2,
eigvecs0,
eigvecs1,
eigvecs2,
masses,
band_indices,
num_band0,
num_band,
cutoff_frequency);
} else {
reciprocal_to_normal_squared(fc3_normal_squared,
g_zero,
fc3_reciprocal,
freqs0,
freqs1,
freqs2,
eigvecs0,
eigvecs1,
eigvecs2,
masses,
band_indices,
num_band0,
num_band,
cutoff_frequency);
}
reciprocal_to_normal_squared(fc3_normal_squared,
g_zero,
fc3_reciprocal,
freqs0,
freqs1,
freqs2,
eigvecs0,
eigvecs1,
eigvecs2,
masses,
band_indices,
num_band0,
num_band,
cutoff_frequency,
openmp_at_bands);
free(fc3_reciprocal);
fc3_reciprocal = NULL;

63
c/anharmonic/phonon3/real_to_reciprocal.c
View File

@ -41,6 +41,22 @@
#include <phonoc_utils.h>
#include <phonon3_h/real_to_reciprocal.h>
static void
real_to_reciprocal_single_thread(lapack_complex_double *fc3_reciprocal,
const double q[9],
const Darray *fc3,
const Darray *shortest_vectors,
const Iarray *multiplicity,
const int *p2s_map,
const int *s2p_map);
static void
real_to_reciprocal_openmp(lapack_complex_double *fc3_reciprocal,
const double q[9],
const Darray *fc3,
const Darray *shortest_vectors,
const Iarray *multiplicity,
const int *p2s_map,
const int *s2p_map);
static void real_to_reciprocal_elements(lapack_complex_double *fc3_rec_elem,
const double q[9],
const Darray *fc3,
@ -64,7 +80,37 @@ void real_to_reciprocal(lapack_complex_double *fc3_reciprocal,
const Darray *shortest_vectors,
const Iarray *multiplicity,
const int *p2s_map,
const int *s2p_map)
const int *s2p_map,
const int openmp_at_bands)
{
if (openmp_at_bands) {
real_to_reciprocal_openmp(fc3_reciprocal,
q,
fc3,
shortest_vectors,
multiplicity,
p2s_map,
s2p_map);
} else {
real_to_reciprocal_single_thread(fc3_reciprocal,
q,
fc3,
shortest_vectors,
multiplicity,
p2s_map,
s2p_map);
}
}
static void
real_to_reciprocal_single_thread(lapack_complex_double *fc3_reciprocal,
const double q[9],
const Darray *fc3,
const Darray *shortest_vectors,
const Iarray *multiplicity,
const int *p2s_map,
const int *s2p_map)
{
int i, j, k, num_patom, adrs_shift;
lapack_complex_double pre_phase_factor;
@ -97,13 +143,14 @@ void real_to_reciprocal(lapack_complex_double *fc3_reciprocal,
}
}
void real_to_reciprocal_openmp(lapack_complex_double *fc3_reciprocal,
const double q[9],
const Darray *fc3,
const Darray *shortest_vectors,
const Iarray *multiplicity,
const int *p2s_map,
const int *s2p_map)
static void
real_to_reciprocal_openmp(lapack_complex_double *fc3_reciprocal,
const double q[9],
const Darray *fc3,
const Darray *shortest_vectors,
const Iarray *multiplicity,
const int *p2s_map,
const int *s2p_map)
{
int i, j, k, jk, num_patom, adrs_shift;
lapack_complex_double pre_phase_factor;

85
c/anharmonic/phonon3/reciprocal_to_normal.c
View File

@ -44,6 +44,38 @@
#include <time.h>
#endif
static void reciprocal_to_normal_squared_single_thread
(double *fc3_normal_squared,
const char *g_zero,
const lapack_complex_double *fc3_reciprocal,
const double *freqs0,
const double *freqs1,
const double *freqs2,
const lapack_complex_double *eigvecs0,
const lapack_complex_double *eigvecs1,
const lapack_complex_double *eigvecs2,
const double *masses,
const int *band_indices,
const int num_band0,
const int num_band,
const double cutoff_frequency);
static void reciprocal_to_normal_squared_openmp
(double *fc3_normal_squared,
const char *g_zero,
const lapack_complex_double *fc3_reciprocal,
const double *freqs0,
const double *freqs1,
const double *freqs2,
const lapack_complex_double *eigvecs0,
const lapack_complex_double *eigvecs1,
const lapack_complex_double *eigvecs2,
const double *masses,
const int *band_indices,
const int num_band0,
const int num_band,
const double cutoff_frequency);
static lapack_complex_double fc3_sum_in_reciprocal_to_normal
(const int bi0,
const int bi1,
@ -70,7 +102,56 @@ static double get_fc3_sum
const int num_atom,
const double cutoff_frequency);
void reciprocal_to_normal_squared
void reciprocal_to_normal_squared(double *fc3_normal_squared,
const char *g_zero,
const lapack_complex_double *fc3_reciprocal,
const double *freqs0,
const double *freqs1,
const double *freqs2,
const lapack_complex_double *eigvecs0,
const lapack_complex_double *eigvecs1,
const lapack_complex_double *eigvecs2,
const double *masses,
const int *band_indices,
const int num_band0,
const int num_band,
const double cutoff_frequency,
const int openmp_at_bands)
{
if (openmp_at_bands) {
reciprocal_to_normal_squared_openmp(fc3_normal_squared,
g_zero,
fc3_reciprocal,
freqs0,
freqs1,
freqs2,
eigvecs0,
eigvecs1,
eigvecs2,
masses,
band_indices,
num_band0,
num_band,
cutoff_frequency);
} else {
reciprocal_to_normal_squared_single_thread(fc3_normal_squared,
g_zero,
fc3_reciprocal,
freqs0,
freqs1,
freqs2,
eigvecs0,
eigvecs1,
eigvecs2,
masses,
band_indices,
num_band0,
num_band,
cutoff_frequency);
}
}
static void reciprocal_to_normal_squared_single_thread
(double *fc3_normal_squared,
const char *g_zero,
const lapack_complex_double *fc3_reciprocal,
@ -117,7 +198,7 @@ void reciprocal_to_normal_squared
}
}
void reciprocal_to_normal_squared_openmp
static void reciprocal_to_normal_squared_openmp
(double *fc3_normal_squared,
const char *g_zero,
const lapack_complex_double *fc3_reciprocal,