qpms/tests/sss3.c

181 lines
6.6 KiB
C

// c99 -g -DNLINE -DDAGRUP=C4v -DDUMP_PARTICLE_POSITIONS -DDUMP_ORBIT_ACTION -DDUMP_PROJECTORMATRIX -DDUMP_ACTIONMATRIX -I.. sss3.c staticgroups.c ../qpms/scatsystem.c ../qpms/vswf.c ../qpms/error.c ../qpms/translations.c ../qpms/symmetries.c ../qpms/legendre.c ../qpms/gaunt.c ../qpms/wigner.c -lm -lgsl -llapacke ~/repo/CBLAS/lib/cblas_LINUX.a ~/repo/BLAS-3.8.0/blas_LINUX.a
typedef int qpms_gmi_t;// There is something wrong in the includes, apparently.
#include <qpms/qpms_types.h>
#include <qpms/scatsystem.h>
#include <stdlib.h>
#include <qpms/vswf.h>
#include <qpms/indexing.h>
#include <stdio.h>
#include "staticgroups.h"
const qpms_finite_group_t *D3h = &QPMS_FINITE_GROUP_D3h;
const qpms_finite_group_t *C4v = &QPMS_FINITE_GROUP_C4v;
const qpms_finite_group_t *TRIVG = &QPMS_FINITE_GROUP_trivial_g;
const qpms_finite_group_t *C2v = &QPMS_FINITE_GROUP_C2v;
const qpms_finite_group_t *C2 = &QPMS_FINITE_GROUP_C2;
const qpms_finite_group_t *C4 = &QPMS_FINITE_GROUP_C4;
const qpms_finite_group_t *D2h = &QPMS_FINITE_GROUP_D2h;
const qpms_finite_group_t *D4h = &QPMS_FINITE_GROUP_D4h;
const qpms_finite_group_t *x_and_z_flip = &QPMS_FINITE_GROUP_x_and_z_flip;
const qpms_finite_group_t *y_and_z_flip = &QPMS_FINITE_GROUP_y_and_z_flip;
#ifndef DAGRUP
#define DAGRUP D4h
#endif
double uniform_random(double min, double max) {
double random_value = min + (max-min)*(double)rand()/RAND_MAX;
return random_value;
}
int main()
{
srand(666);
#if 0
qpms_vswf_set_spec_t
*b1 = qpms_vswf_set_spec_from_lMax(1,QPMS_NORMALISATION_POWER_CS),
*b2 = qpms_vswf_set_spec_from_lMax(2,QPMS_NORMALISATION_POWER_CS);
#else
// Only electric waves
qpms_vswf_set_spec_t *b1 = qpms_vswf_set_spec_init(),
*b2 = qpms_vswf_set_spec_init();
b1->norm = b2-> norm = QPMS_NORMALISATION_POWER_CS;
for(qpms_l_t l = 1; l <= 1; ++l)
for (qpms_m_t m = -0l; m <= l; m += 2)
qpms_vswf_set_spec_append(b1, qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, m, l));
for(qpms_l_t l = 1; l <= 1; ++l)
for (qpms_m_t m = -0l; m <= l; m += 2)
qpms_vswf_set_spec_append(b2, qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, m, l));
#endif
qpms_tmatrix_t *t1 = qpms_tmatrix_init(b1);
qpms_tmatrix_t *t2 = qpms_tmatrix_init(b2);
#if 0
// Random diagonal T-matrices
for(size_t i = 0; i < b1->n; ++i)
t1->m[i + i*b1->n] = uniform_random(-1,1) + I*uniform_random(-1,1);
for(size_t i = 0; i < b2->n; ++i)
t2->m[i + i*b2->n] = uniform_random(-1,1) + I*uniform_random(-1,1);
#else
for(size_t i = 0; i < b1->n; ++i)
t1->m[i + i*b1->n] = 1;
for(size_t i = 0; i < b2->n; ++i)
t2->m[i + i*b2->n] = 1;
#endif
#ifdef YLINE
const cart3_t pp1 = {0, 1.1, 0};
const cart3_t pp2 = {0, 1.4, 0};
#elif defined XLINE
const cart3_t pp1 = {1.1, 0, 0};
const cart3_t pp2 = {1.4, 0, 0};
#elif defined ZLINE
const cart3_t pp1 = {0, 0, 1.1};
const cart3_t pp2 = {0, 0, 1.4};
#else
const cart3_t pp1 = {1.1, 1, 0};
const cart3_t pp2 = {0, 1.4, 0};
#endif
const cart3_t pp3 = {0, 0, 1};
qpms_tmatrix_t * tmlist[] = {t1, t2};
qpms_particle_tid_t plist[] = {{pp1,1}, {pp2, 0}, {pp3, 1},
};
qpms_scatsys_t protoss;
protoss.tm = tmlist;
protoss.tm_count=sizeof(tmlist)/sizeof(qpms_tmatrix_t *);
protoss.p = plist;
protoss.p_count=sizeof(plist)/sizeof(qpms_particle_tid_t);
qpms_scatsys_t *ss = qpms_scatsys_apply_symmetry(&protoss, DAGRUP);
printf("p_count: %d, tm_count: %d, nirreps: %d, orbit_type_count: %d\n",
(int)ss->p_count, (int)ss->tm_count, (int)ss->sym->nirreps,
(int)ss->orbit_type_count);
const double k = 1.7;
complex double *S_full = qpms_scatsys_build_translation_matrix_full(
NULL, ss, k);
{
const size_t full_len = ss->fecv_size;
size_t fullvec_offset_dest = 0;
for (qpms_ss_pi_t pdest = 0; pdest < ss->p_count; pdest++) {
size_t fullvec_offset_src = 0;
const size_t bspecn_dest = ss->tm[ss->p[pdest].tmatrix_id]->spec->n;
for (qpms_ss_pi_t psrc = 0; psrc < ss->p_count; psrc++) {
const size_t bspecn_src = ss->tm[ss->p[psrc].tmatrix_id]->spec->n;
fprintf(stderr, "Translation matrix element %d<-%d; (%g %g %g)<-(%g %g %g):\n",
(int)pdest, (int)psrc, ss->p[pdest].pos.x, ss->p[pdest].pos.y, ss->p[pdest].pos.z,
ss->p[psrc].pos.x, ss->p[psrc].pos.y, ss->p[psrc].pos.z);
for(size_t row = 0; row < bspecn_dest; ++row) {
for(size_t col = 0; col < bspecn_src; ++col)
fprintf(stderr, "%+2.3f%+2.3fj ", creal(S_full[full_len * (fullvec_offset_dest+row) + fullvec_offset_src+col]),
cimag(S_full[full_len * (fullvec_offset_dest+row) + fullvec_offset_src+col]));
fputc('\n', stderr);
}
fullvec_offset_src += bspecn_src;
}
fullvec_offset_dest += bspecn_dest;
}
}
{
fputs("\n\n", stderr);
const size_t full_len = ss->fecv_size;
for (size_t row = 0 ; row < full_len; ++row) {
for (size_t col = 0 ; col < full_len; ++col)
fprintf(stderr, "%+2.3f%+2.3fj ", creal(S_full[full_len * row + col]), cimag(S_full[full_len * row + col]));
fputc('\n', stderr);
}
}
complex double *S_packed[ss->sym->nirreps];
for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri)
S_packed[iri] = qpms_scatsys_irrep_pack_matrix(NULL,
S_full, ss, iri);
complex double *S_recfull = qpms_scatsys_irrep_unpack_matrix(NULL,
S_packed[0], ss, 0, false);
for (qpms_iri_t iri = 1; iri < ss->sym->nirreps; ++iri)
qpms_scatsys_irrep_unpack_matrix(S_recfull, S_packed[iri],
ss, iri, true);
{
fputs("\n\n", stderr);
const size_t full_len = ss->fecv_size;
for (size_t row = 0 ; row < full_len; ++row) {
for (size_t col = 0 ; col < full_len; ++col)
fprintf(stderr, "%+2.3f%+2.3fj ", creal(S_recfull[full_len * row + col]), cimag(S_recfull[full_len * row + col]));
fputc('\n', stderr);
}
}
double maxerr = 0;
for (size_t i = 0; i < ss->fecv_size; ++i) {
double err = cabs(S_full[i] - S_recfull[i]);
maxerr = (err > maxerr) ? err : maxerr;
}
printf("maxerr: %lg\n", maxerr);
fprintf(stderr, "pi\tpos\toti\tosn\tp\n");
for(qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi) {
cart3_t pos = ss->p[pi].pos;
qpms_ss_oti_t oti = ss->p_orbitinfo[pi].t;
qpms_ss_osn_t osn = ss->p_orbitinfo[pi].osn;
qpms_ss_orbit_pi_t p = ss->p_orbitinfo[pi].p;
fprintf(stderr, "%d\t(%.3g,%.3g,%.3g)\t%d\t%d\t%d\n",
(int)pi, pos.x, pos.y, pos.z, (int)oti, (int)osn, (int)p);
}
for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri) free(S_packed[iri]);
free(S_full);
qpms_scatsys_free(ss);
qpms_tmatrix_free(t1);
qpms_tmatrix_free(t2);
qpms_vswf_set_spec_free(b1);
qpms_vswf_set_spec_free(b2);
return 0;
}