oldtests/sss2.c

   1 //  c99 -g -DZLINE -DDAGRUP=D3h -DDUMP_PARTICLE_POSITIONS -DDUMP_ORBIT_ACTION -DDUMP_PROJECTORMATRIX -DDUMP_ACTIONMATRIX  -I.. sss2.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
   2 typedef int qpms_gmi_t;// There is something wrong in the includes, apparently.
   3 #include <qpms/qpms_types.h>
   4 #include <qpms/scatsystem.h>
   5 #include <stdlib.h>
   6 #include <qpms/vswf.h>
   7 #include <qpms/indexing.h>
   8 #include <stdio.h>
   9 #include "staticgroups.h"
  10
  11 const qpms_finite_group_t *D3h = &QPMS_FINITE_GROUP_D3h;
  12 const qpms_finite_group_t *C4v = &QPMS_FINITE_GROUP_C4v;
  13 const qpms_finite_group_t *TRIVG = &QPMS_FINITE_GROUP_trivial_g;
  14 const qpms_finite_group_t *C2v = &QPMS_FINITE_GROUP_C2v;
  15 const qpms_finite_group_t *C2 = &QPMS_FINITE_GROUP_C2;
  16 const qpms_finite_group_t *C4 = &QPMS_FINITE_GROUP_C4;
  17 const qpms_finite_group_t *D2h = &QPMS_FINITE_GROUP_D2h;
  18 const qpms_finite_group_t *D4h = &QPMS_FINITE_GROUP_D4h;
  19 const qpms_finite_group_t *x_and_z_flip = &QPMS_FINITE_GROUP_x_and_z_flip;
  20 const qpms_finite_group_t *y_and_z_flip = &QPMS_FINITE_GROUP_y_and_z_flip;
  21
  22 #ifndef DAGRUP
  23 #define DAGRUP D4h
  24 #endif
  25
  26 double uniform_random(double min, double max) {
  27   double random_value = min + (max-min)*(double)rand()/RAND_MAX;
  28   return random_value;
  29 }
  30
  31 int main()
  32 {
  33   srand(666);
  34 #if 0
  35   qpms_vswf_set_spec_t
  36     *b1 = qpms_vswf_set_spec_from_lMax(1,QPMS_NORMALISATION_POWER_CS),
  37     *b2 = qpms_vswf_set_spec_from_lMax(2,QPMS_NORMALISATION_POWER_CS);
  38 #else
  39   // Only electric waves
  40   qpms_vswf_set_spec_t *b1 = qpms_vswf_set_spec_init(),
  41                        *b2 = qpms_vswf_set_spec_init();
  42   b1->norm = b2-> norm = QPMS_NORMALISATION_POWER_CS;
  43   for(qpms_l_t l = 1; l <= 1; ++l)
  44     for (qpms_m_t m = -0l; m <= l; m += 2)
  45       qpms_vswf_set_spec_append(b1, qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, m, l));
  46   for(qpms_l_t l = 1; l <= 1; ++l)
  47     for (qpms_m_t m = -0l; m <= l; m += 2)
  48       qpms_vswf_set_spec_append(b2, qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, m, l));
  49 #endif
  50   qpms_tmatrix_t *t1 = qpms_tmatrix_init(b1);
  51   qpms_tmatrix_t *t2 = qpms_tmatrix_init(b2);
  52
  53 #if 0
  54   // Random diagonal T-matrices
  55   for(size_t i = 0; i < b1->n; ++i)
  56     t1->m[i + i*b1->n] = uniform_random(-1,1) + I*uniform_random(-1,1);
  57   for(size_t i = 0; i < b2->n; ++i)
  58     t2->m[i + i*b2->n] = uniform_random(-1,1) + I*uniform_random(-1,1);
  59 #else
  60   for(size_t i = 0; i < b1->n; ++i)
  61     t1->m[i + i*b1->n] = 1;
  62   for(size_t i = 0; i < b2->n; ++i)
  63     t2->m[i + i*b2->n] = 1;
  64 #endif
  65
  66 #ifdef YLINE
  67   const cart3_t pp1 = {0, 1.1, 0};
  68   const cart3_t pp2 = {0, 1.4, 0};
  69 #elif defined XLINE
  70   const cart3_t pp1 = {1.1, 0, 0};
  71   const cart3_t pp2 = {1.4, 0, 0};
  72 #elif defined ZLINE
  73   const cart3_t pp1 = {0, 0, 1.1};
  74   const cart3_t pp2 = {0, 0, 1.4};
  75 #else
  76   const cart3_t pp1 = {1.1, 1, 0};
  77   const cart3_t pp2 = {0, 1.4, 0};
  78 #endif
  79   const cart3_t pp3 = {0, 0, 1};
  80   qpms_tmatrix_t * tmlist[] = {t1, t2};
  81   qpms_particle_tid_t plist[] = {{pp1,1}, {pp2, 0},  {pp3, 1},
  82   };
  83
  84   qpms_scatsys_t protoss;
  85   protoss.tm = tmlist;
  86   protoss.tm_count=sizeof(tmlist)/sizeof(qpms_tmatrix_t *);
  87   protoss.p = plist;
  88   protoss.p_count=sizeof(plist)/sizeof(qpms_particle_tid_t);
  89
  90   qpms_scatsys_t *ss = qpms_scatsys_apply_symmetry(&protoss, DAGRUP);
  91
  92   printf("p_count: %d, tm_count: %d, nirreps: %d, orbit_type_count: %d\n",
  93       (int)ss->p_count, (int)ss->tm_count, (int)ss->sym->nirreps,
  94       (int)ss->orbit_type_count);
  95
  96   const double k = 1.7;
  97
  98   complex double *S_full = qpms_scatsys_build_translation_matrix_full(
  99       NULL, ss, k);
 100   {
 101     const size_t full_len = ss->fecv_size;
 102     size_t fullvec_offset_dest = 0;
 103     for (qpms_ss_pi_t pdest = 0; pdest < ss->p_count; pdest++) {
 104       size_t fullvec_offset_src = 0;
 105       const size_t bspecn_dest = ss->tm[ss->p[pdest].tmatrix_id]->spec->n;
 106       for (qpms_ss_pi_t psrc = 0; psrc < ss->p_count; psrc++) {
 107         const size_t bspecn_src = ss->tm[ss->p[psrc].tmatrix_id]->spec->n;
 108         fprintf(stderr, "Translation matrix element %d<-%d; (%g %g %g)<-(%g %g %g):\n",
 109             (int)pdest, (int)psrc, ss->p[pdest].pos.x, ss->p[pdest].pos.y, ss->p[pdest].pos.z,
 110             ss->p[psrc].pos.x, ss->p[psrc].pos.y, ss->p[psrc].pos.z);
 111
 112         for(size_t row = 0; row < bspecn_dest; ++row) {
 113           for(size_t col = 0; col < bspecn_src; ++col)
 114             fprintf(stderr, "%+2.3f%+2.3fj ", creal(S_full[full_len * (fullvec_offset_dest+row) + fullvec_offset_src+col]),
 115                 cimag(S_full[full_len * (fullvec_offset_dest+row) + fullvec_offset_src+col]));
 116           fputc('\n', stderr);
 117         }
 118         fullvec_offset_src += bspecn_src;
 119       }
 120       fullvec_offset_dest += bspecn_dest;
 121     }
 122   }
 123   {
 124     fputs("\n\n", stderr);
 125     const size_t full_len = ss->fecv_size;
 126     for (size_t row = 0 ; row < full_len; ++row) {
 127       for (size_t col = 0 ; col < full_len; ++col)
 128         fprintf(stderr, "%+2.3f%+2.3fj ", creal(S_full[full_len * row + col]), cimag(S_full[full_len * row + col]));
 129       fputc('\n', stderr);
 130     }
 131   }
 132
 133   complex double *S_packed[ss->sym->nirreps];
 134   for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri)
 135     S_packed[iri] = qpms_scatsys_irrep_pack_matrix(NULL,
 136         S_full, ss, iri);
 137
 138   complex double *S_recfull = qpms_scatsys_irrep_unpack_matrix(NULL,
 139       S_packed[0], ss, 0, false);
 140   for (qpms_iri_t iri = 1; iri < ss->sym->nirreps; ++iri)
 141     qpms_scatsys_irrep_unpack_matrix(S_recfull, S_packed[iri],
 142         ss, iri, true);
 143   {
 144     fputs("\n\n", stderr);
 145     const size_t full_len = ss->fecv_size;
 146     for (size_t row = 0 ; row < full_len; ++row) {
 147       for (size_t col = 0 ; col < full_len; ++col)
 148         fprintf(stderr, "%+2.3f%+2.3fj ", creal(S_recfull[full_len * row + col]), cimag(S_recfull[full_len * row + col]));
 149       fputc('\n', stderr);
 150     }
 151   }
 152
 153   double maxerr = 0;
 154   for (size_t i = 0; i < ss->fecv_size; ++i) {
 155     double err = cabs(S_full[i] - S_recfull[i]);
 156     maxerr = (err > maxerr) ? err : maxerr;
 157   }
 158
 159
 160   printf("maxerr: %lg\n", maxerr);
 161
 162   fprintf(stderr, "pi\tpos\toti\tosn\tp\n");
 163   for(qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi) {
 164     cart3_t pos = ss->p[pi].pos;
 165     qpms_ss_oti_t oti = ss->p_orbitinfo[pi].t;
 166     qpms_ss_osn_t osn = ss->p_orbitinfo[pi].osn;
 167     qpms_ss_orbit_pi_t p = ss->p_orbitinfo[pi].p;
 168     fprintf(stderr, "%d\t(%.3g,%.3g,%.3g)\t%d\t%d\t%d\n",
 169         (int)pi, pos.x, pos.y, pos.z, (int)oti, (int)osn, (int)p);
 170   }
 171
 172   for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri) free(S_packed[iri]);
 173   free(S_full);
 174   qpms_scatsys_free(ss);
 175   qpms_tmatrix_free(t1);
 176   qpms_tmatrix_free(t2);
 177   qpms_vswf_set_spec_free(b1);
 178   qpms_vswf_set_spec_free(b2);
 179   return 0;
 180 }