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qpms/qpms/tmatrices.c

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#define _POSIX_C_SOURCE 200809L // for getline()
#include <stdio.h>
#include <stdlib.h>
#include <cblas.h>
#include <unistd.h>
#include "scatsystem.h"
#include "indexing.h"
#include "vswf.h"
#include "groups.h"
#include "symmetries.h"
#include <gsl/gsl_spline.h>
#include <assert.h>
#include <unistd.h>
#include "vectors.h"
#include "wigner.h"
#include <string.h>
#include "qpms_error.h"
#include "tmatrices.h"
#include "qpms_specfunc.h"
#define HBAR (1.05457162825e-34)
#define ELECTRONVOLT (1.602176487e-19)
#define SCUFF_OMEGAUNIT (3e14)
#define SQ(x) ((x)*(x))
qpms_tmatrix_t *qpms_tmatrix_init(const qpms_vswf_set_spec_t *bspec) {
qpms_tmatrix_t *t = malloc(sizeof(qpms_tmatrix_t));
if (!t) abort();
else {
t->spec = bspec;
size_t n = bspec->n;
t->m = calloc(n*n, sizeof(complex double));
if (!t->m) abort();
t->owns_m = true;
}
return t;
}
qpms_tmatrix_t *qpms_tmatrix_copy(const qpms_tmatrix_t *T) {
qpms_tmatrix_t *t = qpms_tmatrix_init(T->spec);
size_t n = T->spec->n;
for(size_t i = 0; i < n*n; ++i)
t->m = T->m;
return t;
}
void qpms_tmatrix_free(qpms_tmatrix_t *t){
if(t && t->owns_m) free(t->m);
free(t);
}
qpms_tmatrix_t *qpms_tmatrix_apply_symop_inplace(
qpms_tmatrix_t *T,
const complex double *M
)
{
//qpms_tmatrix_t *t = qpms_tmatrix_init(T->spec);
const size_t n = T->spec->n;
complex double tmp[n][n];
// tmp = M T
const complex double one = 1, zero = 0;
cblas_zgemm(CblasRowMajor,
CblasNoTrans,
CblasNoTrans,
n, n, n, &one, M, n, T->m, n, &zero, tmp, n);
// t->m = tmp M* = M T M*
cblas_zgemm(CblasRowMajor,
CblasNoTrans,
CblasConjTrans,
n, n, n, &one, tmp, n, M, n, &zero, T->m, n);
return T;
}
qpms_tmatrix_t *qpms_tmatrix_apply_symop(
const qpms_tmatrix_t *T,
const complex double *M
)
{
qpms_tmatrix_t *t = qpms_tmatrix_init(T->spec);
const size_t n = T->spec->n;
complex double tmp[n][n];
// tmp = M T
const complex double one = 1, zero = 0;
cblas_zgemm(CblasRowMajor,
CblasNoTrans,
CblasNoTrans,
n, n, n, &one, M, n, T->m, n, &zero, tmp, n);
// t->m = tmp M* = M T M*
cblas_zgemm(CblasRowMajor,
CblasNoTrans,
CblasConjTrans,
n, n, n, &one, tmp, n, M, n, &zero, t->m, n);
return t;
}
qpms_errno_t qpms_symmetrise_tmdata_irot3arr(
complex double *tmdata, const size_t tmcount,
const qpms_vswf_set_spec_t *bspec,
const size_t n_symops, const qpms_irot3_t *symops) {
const size_t n = bspec->n;
qpms_tmatrix_t *tmcopy = qpms_tmatrix_init(bspec);
complex double *symop_matrices = malloc(n*n*sizeof(complex double) * n_symops);
if(!symop_matrices) qpms_pr_error_at_flf(__FILE__, __LINE__, __func__,
"malloc() failed.");
for (size_t i = 0; i < n_symops; ++i)
qpms_irot3_uvswfi_dense(symop_matrices + i*n*n, bspec, symops[i]);
complex double tmp[n][n];
const complex double one = 1, zero = 0;
for (size_t tmi = 0; tmi < tmcount; ++tmi) {
// Move the data in tmcopy; we will then write the sum directly into tmdata.
memcpy(tmcopy->m, tmdata+n*n*tmi, n*n*sizeof(complex double));
memset(tmdata+n*n*tmi, 0, n*n*sizeof(complex double));
for (size_t i = 0; i < n_symops; ++i) {
const complex double *const M = symop_matrices + i*n*n;
// tmp = M T
cblas_zgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans,
n, n, n, &one, M, n, tmcopy->m, n, &zero, tmp, n);
// tmdata[...] += tmp M* = M T M*
cblas_zgemm(CblasRowMajor, CblasNoTrans, CblasConjTrans,
n, n, n, &one, tmp, n, M, n, &one, tmdata + tmi*n*n, n);
}
for (size_t ii = 0; ii < n*n; ++ii)
tmdata[n*n*tmi+ii] /= n_symops;
}
free(symop_matrices);
qpms_tmatrix_free(tmcopy);
return QPMS_SUCCESS;
}
qpms_errno_t qpms_symmetrise_tmdata_finite_group(
complex double *tmdata, const size_t tmcount,
const qpms_vswf_set_spec_t *bspec,
const qpms_finite_group_t *pointgroup) {
if (!(pointgroup->rep3d)) qpms_pr_error_at_flf(__FILE__, __LINE__, __func__,
"This function requires pointgroup->rep3d to be set correctly!");
return qpms_symmetrise_tmdata_irot3arr(tmdata, tmcount, bspec,
pointgroup->order, pointgroup->rep3d);
}
qpms_tmatrix_t *qpms_tmatrix_symmetrise_irot3arr_inplace(
qpms_tmatrix_t *T,
size_t n_symops,
const qpms_irot3_t *symops
) {
if(qpms_symmetrise_tmdata_irot3arr(T->m, 1,
T->spec, n_symops, symops) != QPMS_SUCCESS)
return NULL;
else return T;
}
qpms_tmatrix_t *qpms_tmatrix_symmetrise_finite_group_inplace(
qpms_tmatrix_t *T,
const qpms_finite_group_t *pointgroup
) {
if(qpms_symmetrise_tmdata_finite_group(T->m, 1,
T->spec, pointgroup) != QPMS_SUCCESS)
return NULL;
else return T;
}
qpms_tmatrix_t *qpms_tmatrix_symmetrise_involution_inplace(
qpms_tmatrix_t *T,
const complex double *M
)
{
qpms_tmatrix_t *t = qpms_tmatrix_apply_symop(T, M);
const size_t n = T->spec->n;
for(size_t i = 0; i < n*n; ++i)
T->m[i] = 0.5 * (t->m[i] + T->m[i]);
qpms_tmatrix_free(t);
return T;
}
qpms_tmatrix_t *qpms_tmatrix_symmetrise_involution(
const qpms_tmatrix_t *T,
const complex double *M
)
{
qpms_tmatrix_t *t = qpms_tmatrix_init(T->spec);
const size_t n = T->spec->n;
complex double tmp[n][n];
// tmp = M T
const complex double one = 1, zero = 0;
cblas_zgemm(CblasRowMajor,
CblasNoTrans,
CblasNoTrans,
n, n, n, &one, M, n, T->m, n, &zero, tmp, n);
// t->m = tmp M* = M T M*
cblas_zgemm(CblasRowMajor,
CblasNoTrans,
CblasConjTrans,
n, n, n, &one, tmp, n, M, n, &zero, t->m, n);
for(size_t i = 0; i < n*n; ++i)
t->m[i] = 0.5 * (t->m[i] + T->m[i]);
return t;
}
qpms_tmatrix_t *qpms_tmatrix_symmetrise_C_inf(const qpms_tmatrix_t *T) {
qpms_tmatrix_t *t = qpms_tmatrix_copy(T);
return qpms_tmatrix_symmetrise_C_inf_inplace(t);
}
qpms_tmatrix_t *qpms_tmatrix_symmetrise_C_inf_inplace(qpms_tmatrix_t *T) {
const size_t n = T->spec->n;
for (size_t row = 0; row < n; row++) {
qpms_m_t rm = qpms_uvswfi2m(T->spec->ilist[row]);
for (size_t col = 0; col < n; col++) {
qpms_m_t cm = qpms_uvswfi2m(T->spec->ilist[col]);
if (rm == cm)
;// No-op // t->m[n*row + col] = T->m[n*row + col];
else
T->m[n*row + col] = 0;
}
}
return T;
}
qpms_tmatrix_t *qpms_tmatrix_symmetrise_C_N(const qpms_tmatrix_t *T, int N) {
qpms_tmatrix_t *t = qpms_tmatrix_copy(T);
return qpms_tmatrix_symmetrise_C_N_inplace(t, N);
}
qpms_tmatrix_t *qpms_tmatrix_symmetrise_C_N_inplace(qpms_tmatrix_t *T, int N) {
const size_t n = T->spec->n;
for (size_t row = 0; row < n; row++) {
qpms_m_t rm = qpms_uvswfi2m(T->spec->ilist[row]);
for (size_t col = 0; col < n; col++) {
qpms_m_t cm = qpms_uvswfi2m(T->spec->ilist[col]);
if (((rm - cm) % N) == 0)
; // T->m[n*row + col] = T->m[n*row + col];
else
T->m[n*row + col] = 0;
}
}
return T;
}
bool qpms_tmatrix_isclose(const qpms_tmatrix_t *A, const qpms_tmatrix_t *B,
const double rtol, const double atol)
{
if (!qpms_vswf_set_spec_isidentical(A->spec, B->spec))
return false;
if (A->m == B->m)
return true;
const size_t n = A->spec->n;
for (size_t i = 0; i < n*n; ++i) {
const double tol = atol + rtol * (cabs(B->m[i]));
if ( cabs(B->m[i] - A->m[i]) > tol )
return false;
}
return true;
}
qpms_tmatrix_interpolator_t *qpms_tmatrix_interpolator_create(const size_t incount,
const double *freqs, const qpms_tmatrix_t *ta, const gsl_interp_type *iptype//, const bool copy_bspec
) {
if (incount <= 0) return NULL;
qpms_tmatrix_interpolator_t *ip = malloc(sizeof(qpms_tmatrix_interpolator_t));
/*
if (copy_bspec) {
ip->bspec = qpms_vswf_set_spec_copy(ta[0].spec);
ip->owns_bspec = true;
}
else {
*/
ip->bspec = ta[0].spec;
// ip->owns_bspec = false;
//}
const size_t n = ip->bspec->n;
// check if all matrices have the same bspec
for (size_t i = 0; i < incount; ++i)
if (!qpms_vswf_set_spec_isidentical(ip->bspec, ta[i].spec))
abort();
if (!(ip->splines_real = calloc(n*n,sizeof(gsl_spline *)))) abort();
if (!(ip->splines_imag = calloc(n*n,sizeof(gsl_spline *)))) abort();
for (size_t row = 0; row < n; ++row)
for (size_t col = 0; col < n; ++col) {
double y_real[incount], y_imag[incount];
bool n0_real = false, n0_imag = false;
for (size_t i = 0; i < incount; ++i) {
complex double telem = ta[i].m[n * row + col];
if ((y_real[i] = creal(telem))) n0_real = true;
if ((y_imag[i] = cimag(telem))) n0_imag = true;
}
if (n0_real) {
gsl_spline *s =
ip->splines_real[n * row + col] = gsl_spline_alloc(iptype, incount);
if (gsl_spline_init(s, freqs, y_real, incount) != 0 /*GSL_SUCCESS*/) abort();
}
else ip->splines_real[n * row + col] = NULL;
if (n0_imag) {
gsl_spline *s =
ip->splines_imag[n * row + col] = gsl_spline_alloc(iptype, incount);
if (gsl_spline_init(s, freqs, y_imag, incount) != 0 /*GSL_SUCCESS*/) abort();
}
else ip->splines_imag[n * row + col] = NULL;
}
return ip;
}
void qpms_tmatrix_interpolator_free(qpms_tmatrix_interpolator_t *ip) {
if (ip) {
const size_t n = ip->bspec->n;
for (size_t i = 0; i < n*n; ++i) {
if (ip->splines_real[i]) gsl_spline_free(ip->splines_real[i]);
if (ip->splines_imag[i]) gsl_spline_free(ip->splines_imag[i]);
}
//if (ip->owns_bspec)
// qpms_vswf_set_spec_free(ip->bspec);
free(ip);
}
}
qpms_tmatrix_t *qpms_tmatrix_interpolator_eval(const qpms_tmatrix_interpolator_t *ip, double freq) {
qpms_tmatrix_t *t = qpms_tmatrix_init(ip->bspec);
QPMS_ENSURE_SUCCESS(qpms_tmatrix_interpolator_eval_fill(t, ip, freq));
return t;
}
qpms_errno_t qpms_tmatrix_interpolator_eval_fill(qpms_tmatrix_t *t,
const qpms_tmatrix_interpolator_t *ip, double freq) {
QPMS_ENSURE(qpms_vswf_set_spec_isidentical(t->spec, ip->bspec), "Tried to fill a T-matrix with an incompatible interpolator!");
const size_t n = ip->bspec->n;
for (size_t i = 0; i < n*n; ++i){
if (ip->splines_real[i]) t->m[i] = gsl_spline_eval(ip->splines_real[i], freq, NULL /*does this work?*/);
if (ip->splines_imag[i]) t->m[i] += I* gsl_spline_eval(ip->splines_imag[i], freq, NULL /*does this work?*/);
}
return QPMS_SUCCESS;
}
double qpms_SU2eV(double e_SU) {
return e_SU * SCUFF_OMEGAUNIT / (ELECTRONVOLT / HBAR);
}
double qpms_SU2SI(double e_SU) {
return e_SU * SCUFF_OMEGAUNIT;
}
/// TODO doc and more checks
qpms_errno_t qpms_read_scuff_tmatrix(
FILE *f, ///< file handle
const qpms_vswf_set_spec_t * bs, ///< VSWF set spec
size_t *const n, ///< Number of successfully loaded t-matrices
double* *const freqs, ///< Frequencies in SI units
double* *const freqs_su, ///< Frequencies in SCUFF units (optional)
qpms_tmatrix_t* *const tmatrices_array, ///< The resulting T-matrices (optional).
complex double* *const tmdata
) {
if (!(freqs && n && tmdata))
qpms_pr_error_at_flf(__FILE__, __LINE__, __func__,
"freqs, n, and tmdata are mandatory arguments and must not be NULL.");
if (bs->norm != QPMS_NORMALISATION_POWER_CS) // CHECKME CORRECT?
qpms_pr_error_at_flf(__FILE__, __LINE__, __func__,
"Not implemented; only QPMS_NORMALISATION_POWER_CS (CHECKME)"
" norm supported right now.");
int n_alloc = 128; // First chunk to allocate
*n = 0;
*freqs = malloc(n_alloc * sizeof(double));
if (freqs_su) *freqs_su = malloc(n_alloc * sizeof(double));
*tmdata = malloc(sizeof(complex double) * bs->n * bs->n * n_alloc);
if (!*freqs || (!freqs_su != !*freqs_su) || !*tmdata)
qpms_pr_error_at_flf(__FILE__, __LINE__, __func__,
"malloc() failed.");
size_t linebufsz = 256;
char *linebuf = malloc(linebufsz);
ssize_t readchars;
double lastfreq_su = NAN;
while((readchars = getline(&linebuf, &linebufsz, f)) != -1) {
if (linebuf[0] == '#') continue;
int Alpha, LAlpha, MAlpha, PAlpha, Beta, LBeta, MBeta, PBeta;
double currentfreq_su, tr, ti;
if (11 != sscanf(linebuf, "%lf %d %d %d %d %d %d %d %d %lf %lf",
&currentfreq_su, &Alpha, &LAlpha, &MAlpha, &PAlpha,
&Beta, &LBeta, &MBeta, &PBeta, &tr, &ti))
abort(); // Malformed T-matrix file
if (currentfreq_su != lastfreq_su) { // New frequency -> new T-matrix
++*n;
lastfreq_su = currentfreq_su;
if(*n > n_alloc) {
n_alloc *= 2;
*freqs = realloc(*freqs, n_alloc * sizeof(double));
if (freqs_su) *freqs_su = realloc(*freqs_su, n_alloc * sizeof(double));
*tmdata = realloc(*tmdata, sizeof(complex double) * bs->n * bs->n * n_alloc);
if (!*freqs || (!freqs_su != !*freqs_su) || !*tmdata)
qpms_pr_error_at_flf(__FILE__, __LINE__, __func__,
"realloc() failed.");
}
if (freqs_su) (*freqs_su)[*n-1] = currentfreq_su;
(*freqs)[*n-1] = qpms_SU2SI(currentfreq_su);
for(size_t i = 0; i < bs->n * bs->n; ++i)
(*tmdata)[(*n-1)*bs->n*bs->n + i] = NAN + I*NAN;
}
qpms_vswf_type_t TAlpha, TBeta;
switch(PAlpha) {
case 0: TAlpha = QPMS_VSWF_MAGNETIC; break;
case 1: TAlpha = QPMS_VSWF_ELECTRIC; break;
default: assert(0);
}
switch(PBeta) {
case 0: TBeta = QPMS_VSWF_MAGNETIC; break;
case 1: TBeta = QPMS_VSWF_ELECTRIC; break;
default: assert(0);
}
qpms_uvswfi_t srcui = qpms_tmn2uvswfi(TAlpha, MAlpha, LAlpha),
destui = qpms_tmn2uvswfi(TBeta, MBeta, LBeta);
ssize_t srci = qpms_vswf_set_spec_find_uvswfi(bs, srcui),
desti = qpms_vswf_set_spec_find_uvswfi(bs, destui);
if (srci == -1 || desti == -1)
/* This element has not been requested in bs->ilist. */
continue;
else
(*tmdata)[(*n-1)*bs->n*bs->n + desti*bs->n + srci] = tr + I*ti;
}
free(linebuf);
// free some more memory
n_alloc = *n;
*freqs = realloc(*freqs, n_alloc * sizeof(double));
if (freqs_su) *freqs_su = realloc(*freqs_su, n_alloc * sizeof(double));
if (tmatrices_array) *tmatrices_array = realloc(*tmatrices_array, n_alloc * sizeof(qpms_tmatrix_t));
*tmdata = realloc(*tmdata, sizeof(complex double) * bs->n * bs->n * n_alloc);
if (!*freqs || (!freqs_su != !*freqs_su) || !*tmdata)
qpms_pr_error_at_flf(__FILE__, __LINE__, __func__,
"realloc() failed.");
if (tmatrices_array) {
*tmatrices_array = malloc(n_alloc * sizeof(qpms_tmatrix_t));
if (!*tmatrices_array)
qpms_pr_error_at_flf(__FILE__, __LINE__, __func__,
"malloc() failed.");
for (size_t i = 0; i < *n; ++i) {
(*tmatrices_array)[i].spec = bs;
(*tmatrices_array)[i].m = (*tmdata) + i * bs->n * bs->n;
(*tmatrices_array)[i].owns_m = false;
}
}
return QPMS_SUCCESS;
}
qpms_errno_t qpms_load_scuff_tmatrix(
const char *path, ///< file path
const qpms_vswf_set_spec_t * bs, ///< VSWF set spec
size_t *const n, ///< Number of successfully loaded t-matrices
double **const freqs, ///< Frequencies in SI units
double ** const freqs_su, ///< Frequencies in SCUFF units (optional)
qpms_tmatrix_t ** const tmatrices_array, ///< The resulting T-matrices (optional).
complex double ** const tmdata
) {
FILE *f = fopen(path, "r");
if (!f)
qpms_pr_error_at_line(__FILE__, __LINE__, __func__,
"Could not open T-matrix file %s", path);
qpms_errno_t retval =
qpms_read_scuff_tmatrix(f, bs, n, freqs, freqs_su, tmatrices_array, tmdata);
if(fclose(f)) qpms_pr_error_at_line(__FILE__, __LINE__, __func__,
"Could not close the T-matrix file %s (well, that's weird, "
"since it's read only).", path);
return retval;
}
complex double *qpms_mie_coefficients_reflection(
complex double *target, ///< Target array of length bspec->n. If NULL, a new one will be allocated.
const qpms_vswf_set_spec_t *bspec, ///< Defines which of the coefficients are calculated.
double a, ///< Radius of the sphere.
complex double k_i, ///< Wave number of the internal material of the sphere.
complex double k_e, ///< Wave number of the surrounding medium.
complex double mu_i, ///< Relative permeability of the sphere material.
complex double mu_e, ///< Relative permeability of the surrounding medium.
qpms_bessel_t J_ext,
qpms_bessel_t J_scat
// TODO J_ext, J_scat?
) {
/*
* This implementation pretty much copies mie_coefficients() from qpms_p.py, so
* any bugs there should affect this function as well and perhaps vice versa.
*/
QPMS_ENSURE(J_ext != J_scat, "J_ext and J_scat must not be equal. Perhaps you want J_ext = 1 and J_scat = 3 anyways.");
if (!target) QPMS_CRASHING_MALLOC(target, bspec->n * sizeof(complex double));
qpms_l_t lMax = bspec->lMax;
complex double x_i = k_i * a;
complex double x_e = k_e * a;
complex double m = k_i / k_e;
complex double eta_inv_i = k_i / mu_i;
complex double eta_inv_e = k_e / mu_e;
complex double zi[lMax + 2];
complex double ze[lMax + 2];
complex double zs[lMax + 2];
complex double RH[lMax + 1] /* MAGNETIC */, RV[lMax+1] /* ELECTRIC */;
QPMS_ENSURE_SUCCESS(qpms_sph_bessel_fill(QPMS_BESSEL_REGULAR, lMax+1, x_i, zi));
QPMS_ENSURE_SUCCESS(qpms_sph_bessel_fill(J_ext, lMax+1, x_e, ze));
QPMS_ENSURE_SUCCESS(qpms_sph_bessel_fill(J_scat, lMax+1, x_e, zs));
for (qpms_l_t l = 0; l <= lMax; ++l) {
// Bessel function derivatives as in DLMF 10.51.2
complex double dzi = -zi[l+1] + l/x_i*zi[l];
complex double dze = -ze[l+1] + l/x_e*ze[l];
complex double dzs = -zs[l+1] + l/x_e*zs[l];
complex double fi = zi[l]/x_i+dzi;
complex double fs = zs[l]/x_e+dzs;
complex double fe = ze[l]/x_e+dze;
RV[l] = -((-eta_inv_i * fe * zi[l] + eta_inv_e * ze[l] * fi)/(-eta_inv_e * fi * zs[l] + eta_inv_i * zi[l] * fs));
RH[l] = -((-eta_inv_e * fe * zi[l] + eta_inv_i * ze[l] * fi)/(-eta_inv_i * fi * zs[l] + eta_inv_e * zi[l] * fs));
}
for (size_t i = 0; i < bspec->n; ++i) {
qpms_l_t l; qpms_m_t m; qpms_vswf_type_t t;
QPMS_ENSURE_SUCCESS(qpms_uvswfi2tmn(bspec->ilist[i], &t, &m, &l));
assert(l <= lMax);
switch(t) {
case QPMS_VSWF_ELECTRIC:
target[i] = RV[l];
break;
case QPMS_VSWF_MAGNETIC:
target[i] = RH[l];
break;
default: QPMS_WTF;
}
}
return target;
}
/// Replaces the contents of an existing T-matrix with that of a spherical nanoparticle calculated using the Lorentz-mie theory.
qpms_errno_t qpms_tmatrix_spherical_fill(qpms_tmatrix_t *t, ///< T-matrix whose contents are to be replaced. Not NULL.
double a, ///< Radius of the sphere.
complex double k_i, ///< Wave number of the internal material of the sphere.
complex double k_e, ///< Wave number of the surrounding medium.
complex double mu_i, ///< Relative permeability of the sphere material.
complex double mu_e ///< Relative permeability of the surrounding medium.
) {
qpms_l_t lMax = t->spec->lMax;
complex double *miecoeffs = qpms_mie_coefficients_reflection(NULL, t->spec, a, k_i, k_e, mu_i, mu_e,
QPMS_BESSEL_REGULAR, QPMS_HANKEL_PLUS);
memset(t->m, 0, SQ(t->spec->n));
for(size_t i = 0; i < t->spec->n; ++i)
t->m[t->spec->n*i + i] = miecoeffs[i];
free(miecoeffs);
return QPMS_SUCCESS;
}
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