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phono3py/c/pp_collision.c

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/* Copyright (C) 2017 Atsushi Togo */
/* 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. */
#include "pp_collision.h"
#include <stdint.h>
#include <stdio.h>
#include <stdlib.h>
#include "funcs.h"
#include "imag_self_energy_with_g.h"
#include "interaction.h"
#include "lapack_wrapper.h"
#include "phonoc_array.h"
#include "real_to_reciprocal.h"
#include "recgrid.h"
#include "triplet.h"
#include "triplet_iw.h"
static void get_collision(
double *ise, const int64_t num_band0, const int64_t num_band,
const int64_t num_temps, const double *temperatures, const double *g,
const char *g_zero, const double *frequencies,
const lapack_complex_double *eigenvectors, const int64_t triplet[3],
const int64_t triplet_weight, const RecgridConstBZGrid *bzgrid,
const double *fc3, const int64_t is_compact_fc3,
const AtomTriplets *atom_triplets, const double *masses,
const int64_t *band_indices, const int64_t symmetrize_fc3_q,
const double cutoff_frequency, const int64_t openmp_per_triplets);
static void finalize_ise(double *imag_self_energy, const double *ise,
const int64_t (*bz_grid_address)[3],
const int64_t (*triplets)[3],
const int64_t num_triplets, const int64_t num_temps,
const int64_t num_band0, const int64_t is_NU);
void ppc_get_pp_collision(
double *imag_self_energy,
const int64_t relative_grid_address[24][4][3], /* thm */
const double *frequencies, const lapack_complex_double *eigenvectors,
const int64_t (*triplets)[3], const int64_t num_triplets,
const int64_t *triplet_weights, const RecgridConstBZGrid *bzgrid,
const double *fc3, const int64_t is_compact_fc3,
const AtomTriplets *atom_triplets, const double *masses,
const Larray *band_indices, const Darray *temperatures, const int64_t is_NU,
const int64_t symmetrize_fc3_q, const double cutoff_frequency,
const int64_t openmp_per_triplets) {
int64_t i;
int64_t num_band, num_band0, num_band_prod, num_temps;
double *ise, *freqs_at_gp, *g;
char *g_zero;
int64_t tp_relative_grid_address[2][24][4][3];
ise = NULL;
freqs_at_gp = NULL;
g = NULL;
g_zero = NULL;
num_band0 = band_indices->dims[0];
num_band = atom_triplets->multi_dims[1] * 3;
num_band_prod = num_band0 * num_band * num_band;
num_temps = temperatures->dims[0];
ise =
(double *)malloc(sizeof(double) * num_triplets * num_temps * num_band0);
freqs_at_gp = (double *)malloc(sizeof(double) * num_band0);
for (i = 0; i < num_band0; i++) {
freqs_at_gp[i] =
frequencies[triplets[0][0] * num_band + band_indices->data[i]];
}
tpl_set_relative_grid_address(tp_relative_grid_address,
relative_grid_address, 2);
#ifdef _OPENMP
#pragma omp parallel for schedule(guided) private( \
g, g_zero) if (openmp_per_triplets)
#endif
for (i = 0; i < num_triplets; i++) {
g = (double *)malloc(sizeof(double) * 2 * num_band_prod);
g_zero = (char *)malloc(sizeof(char) * num_band_prod);
tpi_get_integration_weight(g, g_zero, freqs_at_gp, /* used as f0 */
num_band0, tp_relative_grid_address,
triplets[i], 1, bzgrid,
frequencies, /* used as f1 */
num_band, frequencies, /* used as f2 */
num_band, 2, openmp_per_triplets);
get_collision(ise + i * num_temps * num_band0, num_band0, num_band,
num_temps, temperatures->data, g, g_zero, frequencies,
eigenvectors, triplets[i], triplet_weights[i], bzgrid,
fc3, is_compact_fc3, atom_triplets, masses,
band_indices->data, symmetrize_fc3_q, cutoff_frequency,
openmp_per_triplets);
free(g_zero);
g_zero = NULL;
free(g);
g = NULL;
}
finalize_ise(imag_self_energy, ise, bzgrid->addresses, triplets,
num_triplets, num_temps, num_band0, is_NU);
free(freqs_at_gp);
freqs_at_gp = NULL;
free(ise);
ise = NULL;
}
void ppc_get_pp_collision_with_sigma(
double *imag_self_energy, const double sigma, const double sigma_cutoff,
const double *frequencies, const lapack_complex_double *eigenvectors,
const int64_t (*triplets)[3], const int64_t num_triplets,
const int64_t *triplet_weights, const RecgridConstBZGrid *bzgrid,
const double *fc3, const int64_t is_compact_fc3,
const AtomTriplets *atom_triplets, const double *masses,
const Larray *band_indices, const Darray *temperatures, const int64_t is_NU,
const int64_t symmetrize_fc3_q, const double cutoff_frequency,
const int64_t openmp_per_triplets) {
int64_t i;
int64_t num_band, num_band0, num_band_prod, num_temps;
int64_t const_adrs_shift;
double cutoff;
double *ise, *freqs_at_gp, *g;
char *g_zero;
ise = NULL;
freqs_at_gp = NULL;
g = NULL;
g_zero = NULL;
num_band0 = band_indices->dims[0];
num_band = atom_triplets->multi_dims[1] * 3;
num_band_prod = num_band0 * num_band * num_band;
num_temps = temperatures->dims[0];
const_adrs_shift = num_band_prod;
ise =
(double *)malloc(sizeof(double) * num_triplets * num_temps * num_band0);
freqs_at_gp = (double *)malloc(sizeof(double) * num_band0);
for (i = 0; i < num_band0; i++) {
freqs_at_gp[i] =
frequencies[triplets[0][0] * num_band + band_indices->data[i]];
}
cutoff = sigma * sigma_cutoff;
#ifdef _OPENMP
#pragma omp parallel for schedule(guided) private( \
g, g_zero) if (openmp_per_triplets)
#endif
for (i = 0; i < num_triplets; i++) {
g = (double *)malloc(sizeof(double) * 2 * num_band_prod);
g_zero = (char *)malloc(sizeof(char) * num_band_prod);
tpi_get_integration_weight_with_sigma(
g, g_zero, sigma, cutoff, freqs_at_gp, num_band0, triplets[i],
const_adrs_shift, frequencies, num_band, 2, 1);
get_collision(ise + i * num_temps * num_band0, num_band0, num_band,
num_temps, temperatures->data, g, g_zero, frequencies,
eigenvectors, triplets[i], triplet_weights[i], bzgrid,
fc3, is_compact_fc3, atom_triplets, masses,
band_indices->data, symmetrize_fc3_q, cutoff_frequency,
openmp_per_triplets);
free(g_zero);
g_zero = NULL;
free(g);
g = NULL;
}
finalize_ise(imag_self_energy, ise, bzgrid->addresses, triplets,
num_triplets, num_temps, num_band0, is_NU);
free(freqs_at_gp);
freqs_at_gp = NULL;
free(ise);
ise = NULL;
}
static void get_collision(
double *ise, const int64_t num_band0, const int64_t num_band,
const int64_t num_temps, const double *temperatures, const double *g,
const char *g_zero, const double *frequencies,
const lapack_complex_double *eigenvectors, const int64_t triplet[3],
const int64_t triplet_weight, const RecgridConstBZGrid *bzgrid,
const double *fc3, const int64_t is_compact_fc3,
const AtomTriplets *atom_triplets, const double *masses,
const int64_t *band_indices, const int64_t symmetrize_fc3_q,
const double cutoff_frequency, const int64_t openmp_per_triplets) {
int64_t i;
int64_t num_band_prod, num_g_pos;
double *fc3_normal_squared;
int64_t(*g_pos)[4];
fc3_normal_squared = NULL;
g_pos = NULL;
num_band_prod = num_band0 * num_band * num_band;
fc3_normal_squared = (double *)malloc(sizeof(double) * num_band_prod);
g_pos = (int64_t(*)[4])malloc(sizeof(int64_t[4]) * num_band_prod);
for (i = 0; i < num_band_prod; i++) {
fc3_normal_squared[i] = 0;
}
num_g_pos = ise_set_g_pos(g_pos, num_band0, num_band, g_zero);
itr_get_interaction_at_triplet(
fc3_normal_squared, num_band0, num_band, g_pos, num_g_pos, frequencies,
eigenvectors, triplet, bzgrid, fc3, is_compact_fc3, atom_triplets,
masses, band_indices, symmetrize_fc3_q, cutoff_frequency, 0, 0,
openmp_per_triplets);
ise_imag_self_energy_at_triplet(
ise, num_band0, num_band, fc3_normal_squared, frequencies, triplet,
triplet_weight, g, g + num_band_prod, g_pos, num_g_pos, temperatures,
num_temps, cutoff_frequency, openmp_per_triplets, 0);
free(fc3_normal_squared);
fc3_normal_squared = NULL;
free(g_pos);
g_pos = NULL;
}
static void finalize_ise(double *imag_self_energy, const double *ise,
const int64_t (*bz_grid_addresses)[3],
const int64_t (*triplets)[3],
const int64_t num_triplets, const int64_t num_temps,
const int64_t num_band0, const int64_t is_NU) {
int64_t i, j, k;
int64_t is_N;
if (is_NU) {
for (i = 0; i < 2 * num_temps * num_band0; i++) {
imag_self_energy[i] = 0;
}
for (i = 0; i < num_triplets; i++) {
is_N = tpl_is_N(triplets[i], bz_grid_addresses);
for (j = 0; j < num_temps; j++) {
for (k = 0; k < num_band0; k++) {
if (is_N) {
imag_self_energy[j * num_band0 + k] +=
ise[i * num_temps * num_band0 + j * num_band0 + k];
} else {
imag_self_energy[num_temps * num_band0 + j * num_band0 +
k] +=
ise[i * num_temps * num_band0 + j * num_band0 + k];
}
}
}
}
} else {
for (i = 0; i < num_temps * num_band0; i++) {
imag_self_energy[i] = 0;
}
for (i = 0; i < num_triplets; i++) {
for (j = 0; j < num_temps; j++) {
for (k = 0; k < num_band0; k++) {
imag_self_energy[j * num_band0 + k] +=
ise[i * num_temps * num_band0 + j * num_band0 + k];
}
}
}
}
}
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