// 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 #include #include #include #include #include #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 1 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 = -l; m <= l; m += 1) 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 = -l; m <= l; m += 1) 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}; const cart3_t pp4 = {2, 1.4, 0}; #endif const cart3_t pp3 = {0, 0, 0}; qpms_tmatrix_t * tmlist[] = {t1, t2}; qpms_particle_tid_t plist[] = {{pp1,1}, {pp2, 0}, {pp3, 1}, {pp4,1} }; 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); fputs("Orbit projection matrices:\n", stderr); for (qpms_ss_oti_t oti = 0; oti < ss->orbit_type_count; ++oti) { fprintf(stderr, "Orbit type %d:\n", (int)oti); const qpms_ss_orbit_type_t *ot = &(ss->orbit_types[oti]); size_t row = 0; for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri) { assert(row*ot->size*ot->bspecn == ot->irbase_offsets[iri]); fprintf(stderr, "---------- IR %d (%s) -------------\n", (int)iri, ss->sym->irreps[iri].name); for (size_t irbi = 0; irbi < ot->irbase_sizes[iri]; ++irbi) { for(qpms_ss_orbit_pi_t opi = 0; opi < ot->size; ++opi){ fputs("| ", stderr); for(size_t i = 0; i < ot->bspecn; ++i) { const complex double elem = ot->irbases[row * ot->size * ot->bspecn + opi * ot->bspecn + i]; fprintf(stderr, "%+.3f%+.3fj ", creal(elem), cimag(elem)); } } fputs("|\n", stderr); ++row; } } fputs("------------------------\n\n",stderr); } 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_stupid(NULL, S_full, ss, iri); fprintf(stderr, "--- Packed matrix for irrep %d (%s):\n", (int) iri, ss->sym->irreps[iri].name); for (size_t row = 0; row < ss->saecv_sizes[iri]; ++row) { for (size_t col = 0; col < ss->saecv_sizes[iri]; ++col) { complex double elem = S_packed[iri][row * ss->saecv_sizes[iri] + col]; fprintf(stderr, "%+.3f+%.3fj ", creal(elem), cimag(elem)); } fputc('\n', stderr); } } { complex double *S_partrecfull = qpms_scatsys_irrep_unpack_matrix_stupid(NULL, S_packed[0], ss, 0, false); for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri) { qpms_scatsys_irrep_unpack_matrix_stupid(S_partrecfull, S_packed[iri], ss, iri, false); fprintf(stderr, "\nPartial reconstruction %d (%s):\n", (int)iri, ss->sym->irreps[iri].name); 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_partrecfull[full_len * row + col]), cimag(S_partrecfull[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_partrecfull[i]); maxerr = (err > maxerr) ? err : maxerr; } free(S_partrecfull); } complex double *S_recfull = qpms_scatsys_irrep_unpack_matrix_stupid(NULL, S_packed[0], ss, 0, false); for (qpms_iri_t iri = 1; iri < ss->sym->nirreps; ++iri) qpms_scatsys_irrep_unpack_matrix_stupid(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; }