237 lines
8.9 KiB
C
237 lines
8.9 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
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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 *C2 = &QPMS_FINITE_GROUP_C2;
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const qpms_finite_group_t *C4 = &QPMS_FINITE_GROUP_C4;
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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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const qpms_finite_group_t *x_and_z_flip = &QPMS_FINITE_GROUP_x_and_z_flip;
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const qpms_finite_group_t *y_and_z_flip = &QPMS_FINITE_GROUP_y_and_z_flip;
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#ifndef DAGRUP
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#define DAGRUP D4h
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#endif
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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 = -0l; m <= l; m += 2)
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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 = -0l; m <= l; m += 2)
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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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#ifdef YLINE
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const cart3_t pp1 = {0, 1.1, 0};
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const cart3_t pp2 = {0, 1.4, 0};
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#elif defined XLINE
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const cart3_t pp1 = {1.1, 0, 0};
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const cart3_t pp2 = {1.4, 0, 0};
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#elif defined ZLINE
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const cart3_t pp1 = {0, 0, 1.1};
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const cart3_t pp2 = {0, 0, 1.4};
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#else
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const cart3_t pp1 = {1.1, 1, 0};
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const cart3_t pp2 = {0, 1.4, 0};
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#endif
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const cart3_t pp3 = {0, 0, 1};
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qpms_tmatrix_t * tmlist[] = {t1, t2};
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qpms_particle_tid_t plist[] = {{pp1,1}, {pp2, 0}, {pp3, 1},
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};
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qpms_scatsys_t protoss;
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protoss.tm = tmlist;
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protoss.tm_count=sizeof(tmlist)/sizeof(qpms_tmatrix_t *);
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protoss.p = plist;
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protoss.p_count=sizeof(plist)/sizeof(qpms_particle_tid_t);
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qpms_scatsys_t *ss = qpms_scatsys_apply_symmetry(&protoss, DAGRUP);
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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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fputs("Orbit projection matrices:\n", stderr);
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for (qpms_ss_oti_t oti = 0; oti < ss->orbit_type_count; ++oti) {
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fprintf(stderr, "Orbit type %d:\n", (int)oti);
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const qpms_ss_orbit_type_t *ot = &(ss->orbit_types[oti]);
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size_t row = 0;
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for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri) {
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assert(row*ot->size*ot->bspecn == ot->irbase_offsets[iri]);
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fprintf(stderr, "---------- IR %d (%s) -------------\n", (int)iri, ss->sym->irreps[iri].name);
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for (size_t irbi = 0; irbi < ot->irbase_sizes[iri]; ++irbi) {
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for(qpms_ss_orbit_pi_t opi = 0; opi < ot->size; ++opi){
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fputs("| ", stderr);
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for(size_t i = 0; i < ot->bspecn; ++i) {
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const complex double elem = ot->irbases[row * ot->size * ot->bspecn
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+ opi * ot->bspecn + i];
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fprintf(stderr, "%+.3f%+.3fj ", creal(elem), cimag(elem));
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}
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}
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fputs("|\n", stderr);
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++row;
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}
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}
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fputs("------------------------\n\n",stderr);
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}
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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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{
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const size_t full_len = ss->fecv_size;
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size_t fullvec_offset_dest = 0;
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for (qpms_ss_pi_t pdest = 0; pdest < ss->p_count; pdest++) {
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size_t fullvec_offset_src = 0;
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const size_t bspecn_dest = ss->tm[ss->p[pdest].tmatrix_id]->spec->n;
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for (qpms_ss_pi_t psrc = 0; psrc < ss->p_count; psrc++) {
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const size_t bspecn_src = ss->tm[ss->p[psrc].tmatrix_id]->spec->n;
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fprintf(stderr, "Translation matrix element %d<-%d; (%g %g %g)<-(%g %g %g):\n",
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(int)pdest, (int)psrc, ss->p[pdest].pos.x, ss->p[pdest].pos.y, ss->p[pdest].pos.z,
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ss->p[psrc].pos.x, ss->p[psrc].pos.y, ss->p[psrc].pos.z);
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for(size_t row = 0; row < bspecn_dest; ++row) {
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for(size_t col = 0; col < bspecn_src; ++col)
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fprintf(stderr, "%+2.3f%+2.3fj ", creal(S_full[full_len * (fullvec_offset_dest+row) + fullvec_offset_src+col]),
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cimag(S_full[full_len * (fullvec_offset_dest+row) + fullvec_offset_src+col]));
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fputc('\n', stderr);
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}
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fullvec_offset_src += bspecn_src;
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}
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fullvec_offset_dest += bspecn_dest;
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}
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}
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{
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fputs("\n\n", stderr);
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const size_t full_len = ss->fecv_size;
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for (size_t row = 0 ; row < full_len; ++row) {
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for (size_t col = 0 ; col < full_len; ++col)
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fprintf(stderr, "%+2.3f%+2.3fj ", creal(S_full[full_len * row + col]), cimag(S_full[full_len * row + col]));
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fputc('\n', stderr);
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}
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}
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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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fprintf(stderr, "--- Packed matrix for irrep %d (%s):\n", (int) iri, ss->sym->irreps[iri].name);
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for (size_t row = 0; row < ss->saecv_sizes[iri]; ++row) {
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for (size_t col = 0; col < ss->saecv_sizes[iri]; ++col) {
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complex double elem = S_packed[iri][row * ss->saecv_sizes[iri] + col];
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fprintf(stderr, "%+.3f+%.3fj ", creal(elem), cimag(elem));
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}
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fputc('\n', stderr);
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}
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}
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{
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complex double *S_partrecfull = 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 = 0; iri < ss->sym->nirreps; ++iri) {
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qpms_scatsys_irrep_unpack_matrix(S_partrecfull, S_packed[iri],
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ss, iri, false);
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fprintf(stderr, "\nPartial reconstruction %d (%s):\n", (int)iri, ss->sym->irreps[iri].name);
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const size_t full_len = ss->fecv_size;
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for (size_t row = 0 ; row < full_len; ++row) {
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for (size_t col = 0 ; col < full_len; ++col)
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fprintf(stderr, "%+2.3f%+2.3fj ", creal(S_partrecfull[full_len * row + col]), cimag(S_partrecfull[full_len * row + col]));
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fputc('\n', stderr);
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}
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}
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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_partrecfull[i]);
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maxerr = (err > maxerr) ? err : maxerr;
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}
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free(S_partrecfull);
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}
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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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{
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fputs("\n\n", stderr);
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const size_t full_len = ss->fecv_size;
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for (size_t row = 0 ; row < full_len; ++row) {
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for (size_t col = 0 ; col < full_len; ++col)
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fprintf(stderr, "%+2.3f%+2.3fj ", creal(S_recfull[full_len * row + col]), cimag(S_recfull[full_len * row + col]));
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fputc('\n', stderr);
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}
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}
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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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fprintf(stderr, "pi\tpos\toti\tosn\tp\n");
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for(qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi) {
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cart3_t pos = ss->p[pi].pos;
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qpms_ss_oti_t oti = ss->p_orbitinfo[pi].t;
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qpms_ss_osn_t osn = ss->p_orbitinfo[pi].osn;
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qpms_ss_orbit_pi_t p = ss->p_orbitinfo[pi].p;
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fprintf(stderr, "%d\t(%.3g,%.3g,%.3g)\t%d\t%d\t%d\n",
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(int)pi, pos.x, pos.y, pos.z, (int)oti, (int)osn, (int)p);
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}
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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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