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Examine BLAS for ph-ph interaction calculation #216

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Apr 17, 2024
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Examine BLAS for ph-ph interaction calculation #216

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293ede7
Examine BLAS for ph-ph interaction calculation
atztogo Apr 17, 2024
a46e234
cblas header for mkl
atztogo Apr 17, 2024
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48 changes: 47 additions & 1 deletion c/reciprocal_to_normal.c
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Original file line number Diff line number Diff line change
Expand Up @@ -34,6 +34,11 @@

#include "reciprocal_to_normal.h"

#if defined(MKL_LAPACKE) || defined(SCIPY_MKL_H)
#include <mkl_cblas.h>
#else
#include <cblas.h>
#endif
#include <math.h>
#include <stdlib.h>

Expand All @@ -49,7 +54,11 @@ static double get_fc3_sum(const lapack_complex_double *e0,
const lapack_complex_double *e2,
const lapack_complex_double *fc3_reciprocal,
const long num_band);

static double get_fc3_sum_blas(const lapack_complex_double *e0,
const lapack_complex_double *e1,
const lapack_complex_double *e2,
const lapack_complex_double *fc3_reciprocal,
const long num_band);
void reciprocal_to_normal_squared(
double *fc3_normal_squared, const long (*g_pos)[4], const long num_g_pos,
const lapack_complex_double *fc3_reciprocal, const double *freqs0,
Expand Down Expand Up @@ -189,3 +198,40 @@ static double get_fc3_sum(const lapack_complex_double *e0,
e_12_cache = NULL;
return (sum_real * sum_real + sum_imag * sum_imag);
}

static double get_fc3_sum_blas(const lapack_complex_double *e0,
const lapack_complex_double *e1,
const lapack_complex_double *e2,
const lapack_complex_double *fc3_reciprocal,
const long num_band) {
long i, j;
lapack_complex_double *fc3_e12, *e_12, zero, one, retval;
const lapack_complex_double *fc3_i;

e_12 = (lapack_complex_double *)malloc(sizeof(lapack_complex_double) *
num_band * num_band);
fc3_e12 = (lapack_complex_double *)malloc(sizeof(lapack_complex_double) *
num_band);
zero = lapack_make_complex_double(0, 0);
one = lapack_make_complex_double(1, 0);

for (i = 0; i < num_band; i++) {
cblas_zcopy(num_band, e2, 1, e_12 + i * num_band, 1);
cblas_zscal(num_band, e1 + i, e_12 + i * num_band, 1);
}

cblas_zgemv(CblasRowMajor, CblasNoTrans, num_band, num_band * num_band,
&one, fc3_reciprocal, num_band * num_band, e_12, 1, &zero,
fc3_e12, 1);
cblas_zdotu_sub(num_band, e0, 1, fc3_e12, 1, &retval);

free(e_12);
e_12 = NULL;
free(fc3_e12);
fc3_e12 = NULL;

return lapack_complex_double_real(retval) *
lapack_complex_double_real(retval) +
lapack_complex_double_imag(retval) *
lapack_complex_double_imag(retval);
}
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