106 lines
3.6 KiB
C
106 lines
3.6 KiB
C
// c99 -g -I.. ss_syms_packs.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 -lblas -llapacke
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typedef int qpms_gmi_t;// There is something wrong in the includes, apparently.
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#include <qpms/qpms_types.h>
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#include <qpms/scatsystem.h>
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#include <stdlib.h>
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#include <qpms/vswf.h>
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#include <qpms/indexing.h>
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#include <stdio.h>
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#include "staticgroups.h"
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const qpms_finite_group_t *D3h = &QPMS_FINITE_GROUP_D3h;
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const qpms_finite_group_t *C4v = &QPMS_FINITE_GROUP_C4v;
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const qpms_finite_group_t *TRIVG = &QPMS_FINITE_GROUP_trivial_g;
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const qpms_finite_group_t *C2v = &QPMS_FINITE_GROUP_C2v;
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const qpms_finite_group_t *D2h = &QPMS_FINITE_GROUP_D2h;
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const qpms_finite_group_t *D4h = &QPMS_FINITE_GROUP_D4h;
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double uniform_random(double min, double max) {
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double random_value = min + (max-min)*(double)rand()/RAND_MAX;
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return random_value;
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}
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int main()
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{
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srand(666);
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#if 0
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qpms_vswf_set_spec_t
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*b1 = qpms_vswf_set_spec_from_lMax(1,QPMS_NORMALISATION_POWER_CS),
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*b2 = qpms_vswf_set_spec_from_lMax(2,QPMS_NORMALISATION_POWER_CS);
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#else
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// Only electric waves
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qpms_vswf_set_spec_t *b1 = qpms_vswf_set_spec_init(),
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*b2 = qpms_vswf_set_spec_init();
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b1->norm = b2-> norm = QPMS_NORMALISATION_POWER_CS;
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for(qpms_l_t l = 1; l <= 1; ++l)
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for (qpms_m_t m = -l; m <= l; ++m)
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qpms_vswf_set_spec_append(b1, qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, m, l));
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for(qpms_l_t l = 1; l <= 1; ++l)
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for (qpms_m_t m = -l; m <= l; ++m)
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qpms_vswf_set_spec_append(b2, qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, m, l));
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#endif
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qpms_tmatrix_t *t1 = qpms_tmatrix_init(b1);
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qpms_tmatrix_t *t2 = qpms_tmatrix_init(b2);
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#if 0
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// Random diagonal T-matrices
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for(size_t i = 0; i < b1->n; ++i)
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t1->m[i + i*b1->n] = uniform_random(-1,1) + I*uniform_random(-1,1);
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for(size_t i = 0; i < b2->n; ++i)
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t2->m[i + i*b2->n] = uniform_random(-1,1) + I*uniform_random(-1,1);
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#else
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for(size_t i = 0; i < b1->n; ++i)
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t1->m[i + i*b1->n] = 1;
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for(size_t i = 0; i < b2->n; ++i)
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t2->m[i + i*b2->n] = 1;
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#endif
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const cart3_t pp1 = {1, 1, 0};
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qpms_tmatrix_t * tmlist[] = {t1, t2};
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qpms_particle_tid_t plist[] = {{pp1, 0}};
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qpms_scatsys_t protoss;
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protoss.tm = tmlist;
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protoss.tm_count=2;
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protoss.p = plist;
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protoss.p_count=1;
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qpms_scatsys_t *ss = qpms_scatsys_apply_symmetry(&protoss, D2h);
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printf("p_count: %d, tm_count: %d, nirreps: %d, orbit_type_count: %d\n",
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(int)ss->p_count, (int)ss->tm_count, (int)ss->sym->nirreps,
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(int)ss->orbit_type_count);
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const double k = 1.7;
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complex double *S_full = qpms_scatsys_build_translation_matrix_full(
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NULL, ss, k);
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complex double *S_packed[ss->sym->nirreps];
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for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri)
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S_packed[iri] = qpms_scatsys_irrep_pack_matrix(NULL,
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S_full, ss, iri);
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complex double *S_recfull = qpms_scatsys_irrep_unpack_matrix(NULL,
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S_packed[0], ss, 0, false);
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for (qpms_iri_t iri = 1; iri < ss->sym->nirreps; ++iri)
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qpms_scatsys_irrep_unpack_matrix(S_recfull, S_packed[iri],
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ss, iri, true);
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double maxerr = 0;
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for (size_t i = 0; i < ss->fecv_size; ++i) {
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double err = cabs(S_full[i] - S_recfull[i]);
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maxerr = (err > maxerr) ? err : maxerr;
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}
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printf("maxerr: %lg\n", maxerr);
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for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri) free(S_packed[iri]);
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free(S_full);
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qpms_scatsys_free(ss);
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qpms_tmatrix_free(t1);
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qpms_tmatrix_free(t2);
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qpms_vswf_set_spec_free(b1);
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qpms_vswf_set_spec_free(b2);
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return 0;
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}
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