#include #define lapack_int int #define lapack_complex_double complex double #define lapack_complex_double_real(z) (creal(z)) #define lapack_complex_double_imag(z) (cimag(z)) #include #include #include #include "scatsystem.h" #include "indexing.h" #include "vswf.h" #include "groups.h" #include "symmetries.h" #include #include #include "vectors.h" #include "quaternions.h" #include #include "qpms_error.h" #include "translations.h" #include "tmatrices.h" #include #include "kahansum.h" #ifdef QPMS_SCATSYSTEM_USE_OWN_BLAS #include "qpmsblas.h" #define SERIAL_ZGEMM qpms_zgemm #else #define SERIAL_ZGEMM cblas_zgemm #endif #define SQ(x) ((x)*(x)) #define QPMS_SCATSYS_LEN_RTOL 1e-13 #define QPMS_SCATSYS_TMATRIX_ATOL 1e-14 #define QPMS_SCATSYS_TMATRIX_RTOL 1e-12 long qpms_scatsystem_nthreads_default = 4; long qpms_scatsystem_nthreads_override = 0; void qpms_scatsystem_set_nthreads(long n) { qpms_scatsystem_nthreads_override = n; } // ------------ Stupid implementation of qpms_scatsys_apply_symmetry() ------------- #define MIN(x,y) (((x)<(y))?(x):(y)) #define MAX(x,y) (((x)>(y))?(x):(y)) // The following functions are just to make qpms_scatsys_apply_symmetry more readable. // They are not to be used elsewhere, as they do not perform any array capacity checks etc. /// Compare two orbit types in a scattering system. static bool orbit_types_equal(const qpms_ss_orbit_type_t *a, const qpms_ss_orbit_type_t *b) { if (a->size != b->size) return false; if (memcmp(a->action, b->action, a->size*sizeof(qpms_ss_orbit_pi_t))) return false; if (memcmp(a->tmatrices, b->tmatrices, a->size*sizeof(qpms_ss_tmi_t))) return false; return true; } // Extend the action to all particles in orbit if only the action on the 0th // particle has been filled. static void extend_orbit_action(qpms_scatsys_t *ss, qpms_ss_orbit_type_t *ot) { for(qpms_ss_orbit_pi_t src = 1; src < ot->size; ++src) { // find any element g that sends 0 to src: qpms_gmi_t g; for (g = 0; g < ss->sym->order; ++g) if (ot->action[g] == src) break; assert(g < ss->sym->order); // invg sends src to 0 qpms_gmi_t invg = qpms_finite_group_inv(ss->sym, g); for (qpms_gmi_t f = 0; f < ss->sym->order; ++f) // if f sends 0 to dest, then f * invg sends src to dest ot->action[src * ss->sym->order + qpms_finite_group_mul(ss->sym,f,invg)] = ot->action[f]; } } //Add orbit type to a scattering system, updating the ss->otspace_end pointer accordingly static void add_orbit_type(qpms_scatsys_t *ss, const qpms_ss_orbit_type_t *ot_current) { qpms_ss_orbit_type_t * const ot_new = & (ss->orbit_types[ss->orbit_type_count]); ot_new->size = ot_current->size; const qpms_vswf_set_spec_t *bspec = ss->tm[ot_current->tmatrices[0]]->spec; const size_t bspecn = bspec->n; ot_new->bspecn = bspecn; const size_t actionsiz = sizeof(ot_current->action[0]) * ot_current->size * ss->sym->order; ot_new->action = (void *) (ss->otspace_end); memcpy(ot_new->action, ot_current->action, actionsiz); // N.B. we copied mostly garbage ^^^, most of it is initialized just now: extend_orbit_action(ss, ot_new); #ifdef DUMP_ORBIT_ACTION fprintf(stderr, "Orbit action:\n"); for (qpms_gmi_t gmi = 0; gmi < ss->sym->order; ++gmi) { const qpms_quat4d_t q = qpms_quat_4d_from_2c(ss->sym->rep3d[gmi].rot); fprintf(stderr, "%+d[%g %g %g %g] ", (int)ss->sym->rep3d[gmi].det, q.c1, q.ci, q.cj, q.ck); fprintf(stderr, "%s\t", (ss->sym->permrep && ss->sym->permrep[gmi])? ss->sym->permrep[gmi] : ""); for (qpms_ss_orbit_pi_t pi = 0; pi < ot_new->size; ++pi) fprintf(stderr, "%d\t", (int) ot_new->action[gmi + pi*ss->sym->order]); fprintf(stderr, "\n"); } #endif ss->otspace_end += actionsiz; const size_t tmsiz = sizeof(ot_current->tmatrices[0]) * ot_current->size; ot_new->tmatrices = (void *) (ss->otspace_end); memcpy(ot_new->tmatrices, ot_current->tmatrices, tmsiz); ss->otspace_end += tmsiz; const size_t irbase_sizes_siz = sizeof(ot_new->irbase_sizes[0]) * ss->sym->nirreps; ot_new->irbase_sizes = (void *) (ss->otspace_end); ss->otspace_end += irbase_sizes_siz; ot_new->irbase_cumsizes = (void *) (ss->otspace_end); ss->otspace_end += irbase_sizes_siz; ot_new->irbase_offsets = (void *) (ss->otspace_end); ss->otspace_end += irbase_sizes_siz; const size_t irbases_siz = sizeof(ot_new->irbases[0]) * SQ(ot_new->size * bspecn); ot_new->irbases = (void *) (ss->otspace_end); ss->otspace_end += irbases_siz; size_t lastbs, bs_cumsum = 0; for(qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri) { ot_new->irbase_offsets[iri] = bs_cumsum * bspecn * ot_new->size; qpms_orbit_irrep_basis(&lastbs, ot_new->irbases + bs_cumsum*ot_new->size*bspecn, ot_new, bspec, ss->sym, iri); ot_new->irbase_sizes[iri] = lastbs; bs_cumsum += lastbs; ot_new->irbase_cumsizes[iri] = bs_cumsum; } if(bs_cumsum != ot_new->size * bspecn) qpms_pr_error_at_flf(__FILE__, __LINE__, __func__, "The cumulative size of the symmetry-adapted bases is wrong; " "expected %d = %d * %d, got %d.", ot_new->size * bspecn, ot_new->size, bspecn, bs_cumsum); ot_new->instance_count = 0; ss->orbit_type_count++; } // Almost 200 lines. This whole thing deserves a rewrite! qpms_scatsys_t *qpms_scatsys_apply_symmetry(const qpms_scatsys_t *orig, const qpms_finite_group_t *sym) { // TODO check data sanity qpms_l_t lMax = 0; // the overall lMax of all base specs. qpms_normalisation_t normalisation = QPMS_NORMALISATION_UNDEF; // First, determine the rough radius of the array; it should be nonzero // in order to particle position equivalence work correctly double lenscale = 0; { double minx = +INFINITY, miny = +INFINITY, minz = +INFINITY; double maxx = -INFINITY, maxy = -INFINITY, maxz = -INFINITY; for (qpms_ss_pi_t i = 0; i < orig->p_count; ++i) { minx = MIN(minx,orig->p[i].pos.x); miny = MIN(miny,orig->p[i].pos.y); minz = MIN(minz,orig->p[i].pos.z); maxx = MAX(maxx,orig->p[i].pos.x); maxy = MAX(maxy,orig->p[i].pos.y); maxz = MAX(maxz,orig->p[i].pos.z); } lenscale = (fabs(maxx)+fabs(maxy)+fabs(maxz)+(maxx-minx)+(maxy-miny)+(maxz-minz)) / 3; } // Second, check that there are no duplicit positions in the input system. for (qpms_ss_pi_t i = 0; i < orig->p_count; ++i) for (qpms_ss_pi_t j = 0; j < i; ++j) assert(!cart3_isclose(orig->p[i].pos, orig->p[j].pos, 0, QPMS_SCATSYS_LEN_RTOL * lenscale)); // Allocate T-matrix, particle and particle orbit info arrays qpms_scatsys_t *ss = malloc(sizeof(qpms_scatsys_t)); ss->lenscale = lenscale; ss->sym = sym; ss->tm_capacity = sym->order * orig->tm_count; ss->tm = malloc(ss->tm_capacity * sizeof(qpms_tmatrix_t *)); ss->p_capacity = sym->order * orig->p_count; ss->p = malloc(ss->p_capacity * sizeof(qpms_particle_tid_t)); ss->p_orbitinfo = malloc(ss->p_capacity * sizeof(qpms_ss_particle_orbitinfo_t)); for (qpms_ss_pi_t pi = 0; pi < ss->p_capacity; ++pi) { ss->p_orbitinfo[pi].t = QPMS_SS_P_ORBITINFO_UNDEF; ss->p_orbitinfo[pi].p = QPMS_SS_P_ORBITINFO_UNDEF; } // Copy T-matrices; checking for duplicities ss->max_bspecn = 0; // We'll need it later.for memory alloc estimates. qpms_ss_tmi_t tm_dupl_remap[ss->tm_capacity]; // Auxilliary array to label remapping the indices after ignoring t-matrix duplicities ss->tm_count = 0; for (qpms_ss_tmi_t i = 0; i < orig->tm_count; ++i) { qpms_ss_tmi_t j; for (j = 0; j < ss->tm_count; ++j) if (qpms_tmatrix_isclose(orig->tm[i], ss->tm[j], QPMS_SCATSYS_TMATRIX_RTOL, QPMS_SCATSYS_TMATRIX_ATOL)) { break; } if (j == ss->tm_count) { // duplicity not found, copy the t-matrix ss->tm[j] = qpms_tmatrix_copy(orig->tm[i]); ss->max_bspecn = MAX(ss->tm[j]->spec->n, ss->max_bspecn); lMax = MAX(lMax, ss->tm[j]->spec->lMax); ++(ss->tm_count); } tm_dupl_remap[i] = j; if (normalisation == QPMS_NORMALISATION_UNDEF) normalisation = ss->tm[i]->spec->norm; // We expect all bspec norms to be the same. else QPMS_ENSURE(normalisation == ss->tm[j]->spec->norm, "Normalisation convention must be the same for all T-matrices." " %d != %d\n", normalisation, ss->tm[j]->spec->norm); } // Copy particles, remapping the t-matrix indices for (qpms_ss_pi_t i = 0; i < orig->p_count; ++(i)) { ss->p[i] = orig->p[i]; ss->p[i].tmatrix_id = tm_dupl_remap[ss->p[i].tmatrix_id]; } ss->p_count = orig->p_count; // allocate t-matrix symmetry map ss->tm_sym_map = malloc(sizeof(qpms_ss_tmi_t) * sym->order * sym->order * ss->tm_count); // Extend the T-matrices list by the symmetry operations for (qpms_ss_tmi_t tmi = 0; tmi < ss->tm_count; ++tmi) for (qpms_gmi_t gmi = 0; gmi < sym->order; ++gmi){ const size_t d = ss->tm[tmi]->spec->n; complex double M[d][d]; // transformation matrix qpms_irot3_uvswfi_dense(M[0], ss->tm[tmi]->spec, sym->rep3d[gmi]); qpms_tmatrix_t *transformed = qpms_tmatrix_apply_symop(ss->tm[tmi], M[0]); qpms_ss_tmi_t tmj; for (tmj = 0; tmj < ss->tm_count; ++tmj) if (qpms_tmatrix_isclose(transformed, ss->tm[tmj], QPMS_SCATSYS_TMATRIX_RTOL, QPMS_SCATSYS_TMATRIX_ATOL)) break; if (tmj < ss->tm_count) { // HIT, transformed T-matrix already exists qpms_tmatrix_free(transformed); } else { // MISS, save the matrix and increment the count ss->tm[ss->tm_count] = transformed; ++(ss->tm_count); } ss->tm_sym_map[gmi + tmi * sym->order] = tmj; // In any case, tmj now indexes the correct transformed matrix } // Possibly free some space using the new ss->tm_count instead of (old) ss->tm_count*sym->order ss->tm_sym_map = realloc(ss->tm_sym_map, sizeof(qpms_ss_tmi_t) * sym->order * ss->tm_count); // tm could be realloc'd as well, but those are just pointers, not likely many. // allocate particle symmetry map ss->p_sym_map = malloc(sizeof(qpms_ss_pi_t) * sym->order * sym->order * ss->p_count); // allocate orbit type array (TODO realloc later if too long) ss->orbit_type_count = 0; ss->orbit_types = calloc(ss->p_count, sizeof(qpms_ss_orbit_type_t)); ss->otspace_end = ss->otspace = malloc( // reallocate later (sizeof(qpms_ss_orbit_pi_t) * sym->order * sym->order + sizeof(qpms_ss_tmi_t) * sym->order + 3*sizeof(size_t) * sym->nirreps + sizeof(complex double) * SQ(sym->order * ss->max_bspecn)) * ss->p_count ); // Workspace for the orbit type determination qpms_ss_orbit_type_t ot_current; qpms_ss_orbit_pi_t ot_current_action[sym->order * sym->order]; qpms_ss_tmi_t ot_current_tmatrices[sym->order]; qpms_ss_pi_t current_orbit[sym->order]; ot_current.action = ot_current_action; ot_current.tmatrices = ot_current_tmatrices; // Extend the particle list by the symmetry operations, check that particles mapped by symmetry ops on themselves // have the correct symmetry // TODO this could be sped up to O(npart * log(npart)); let's see later whether needed. for (qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi) { const bool new_orbit = (ss->p_orbitinfo[pi].t == QPMS_SS_P_ORBITINFO_UNDEF); // TODO build the orbit!!! if (new_orbit){ current_orbit[0] = pi; ot_current.size = 1; ot_current.tmatrices[0] = ss->p[pi].tmatrix_id; #ifdef DUMP_PARTICLE_POSITIONS cart3_t pos = ss->p[pi].pos; fprintf(stderr, "An orbit [%.4g, %.4g, %.4g] => ", pos.x, pos.y, pos.z); #endif } for (qpms_gmi_t gmi = 0; gmi < sym->order; ++gmi) { cart3_t newpoint = qpms_irot3_apply_cart3(sym->rep3d[gmi], ss->p[pi].pos); qpms_ss_tmi_t new_tmi = ss->tm_sym_map[gmi + ss->p[pi].tmatrix_id * sym->order]; // transformed t-matrix index qpms_ss_pi_t pj; for (pj = 0; pj < ss->p_count; ++pj) if (cart3_isclose(newpoint, ss->p[pj].pos, 0, ss->lenscale * QPMS_SCATSYS_LEN_RTOL)) { if (new_tmi != ss->p[pj].tmatrix_id) qpms_pr_error("The %d. particle with coords (%lg, %lg, %lg) " "is mapped to %d. another (or itself) with cords (%lg, %lg, %lg) " "without having the required symmetry", (int)pi, ss->p[pi].pos.x, ss->p[pi].pos.y, ss->p[pi].pos.z, (int)pj, ss->p[pj].pos.x, ss->p[pj].pos.y, ss->p[pj].pos.z); break; } if (pj < ss->p_count) { // HIT, the particle is transformed to an "existing" one. ; } else { // MISS, the symmetry transforms the particle to a new location, so add it. qpms_particle_tid_t newparticle = {newpoint, new_tmi}; ss->p[ss->p_count] = newparticle; ++(ss->p_count); #ifdef DUMP_PARTICLE_POSITIONS if(new_orbit) fprintf(stderr, "[%.4g, %.4g, %.4g] ", newpoint.x, newpoint.y, newpoint.z); #endif } ss->p_sym_map[gmi + pi * sym->order] = pj; if (new_orbit) { // Now check whether the particle (result of the symmetry op) is already in the current orbit qpms_ss_orbit_pi_t opj; for (opj = 0; opj < ot_current.size; ++opj) if (current_orbit[opj] == pj) break; // HIT, pj already on current orbit if (opj == ot_current.size) { // MISS, pj is new on the orbit, extend the size and set the T-matrix id current_orbit[opj] = pj; ++ot_current.size; ot_current.tmatrices[opj] = ss->p[pj].tmatrix_id; } ot_current.action[gmi] = opj; } } if (new_orbit) { // Now compare if the new orbit corresponds to some of the existing types. #ifdef DUMP_PARTICLE_POSITIONS fputc('\n', stderr); #endif qpms_ss_oti_t oti; for(oti = 0; oti < ss->orbit_type_count; ++oti) if (orbit_types_equal(&ot_current, &(ss->orbit_types[oti]))) break; // HIT, orbit type already exists assert(0 == sym->order % ot_current.size); if (oti == ss->orbit_type_count) // MISS, add the new orbit type add_orbit_type(ss, &ot_current); // Walk through the orbit again and set up the orbit info of the particles for (qpms_ss_orbit_pi_t opi = 0; opi < ot_current.size; ++opi) { const qpms_ss_pi_t pi_opi = current_orbit[opi]; ss->p_orbitinfo[pi_opi].t = oti; ss->p_orbitinfo[pi_opi].p = opi; ss->p_orbitinfo[pi_opi].osn = ss->orbit_types[oti].instance_count; } ss->orbit_types[oti].instance_count++; } } // Possibly free some space using the new ss->p_count instead of (old) ss->p_count*sym->order ss->p_sym_map = realloc(ss->p_sym_map, sizeof(qpms_ss_pi_t) * sym->order * ss->p_count); ss->p = realloc(ss->p, sizeof(qpms_particle_tid_t) * ss->p_count); ss->p_orbitinfo = realloc(ss->p_orbitinfo, sizeof(qpms_ss_particle_orbitinfo_t)*ss->p_count); ss->p_capacity = ss->p_count; { // Reallocate the orbit type data space and update the pointers if needed. size_t otspace_sz = ss->otspace_end - ss->otspace; char *old_otspace = ss->otspace; ss->otspace = realloc(ss->otspace, otspace_sz); ptrdiff_t shift = ss->otspace - old_otspace; if(shift) { for (size_t oi = 0; oi < ss->orbit_type_count; ++oi) { ss->orbit_types[oi].action = (void *)(((char *) (ss->orbit_types[oi].action)) + shift); ss->orbit_types[oi].tmatrices = (void *)(((char *) (ss->orbit_types[oi].tmatrices)) + shift); ss->orbit_types[oi].irbase_sizes = (void *)(((char *) (ss->orbit_types[oi].irbase_sizes)) + shift); ss->orbit_types[oi].irbase_cumsizes = (void *)(((char *) (ss->orbit_types[oi].irbase_cumsizes)) + shift); ss->orbit_types[oi].irbase_offsets = (void *)(((char *) (ss->orbit_types[oi].irbase_offsets)) + shift); ss->orbit_types[oi].irbases = (void *)(((char *) (ss->orbit_types[oi].irbases)) + shift); } ss->otspace_end += shift; } } // Set ss->fecv_size and ss->fecv_pstarts ss->fecv_size = 0; ss->fecv_pstarts = malloc(ss->p_count * sizeof(size_t)); for (qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi) { ss->fecv_pstarts[pi] = ss->fecv_size; ss->fecv_size += ss->tm[ss->p[pi].tmatrix_id]->spec->n; // That's a lot of dereferencing! } ss->saecv_sizes = malloc(sizeof(size_t) * sym->nirreps); if (!ss->saecv_sizes) abort(); ss->saecv_ot_offsets = malloc(sizeof(size_t) * sym->nirreps * ss->orbit_type_count); if (!ss->saecv_ot_offsets) abort(); for(qpms_iri_t iri = 0; iri < sym->nirreps; ++iri) { ss->saecv_sizes[iri] = 0; for(qpms_ss_oti_t oti = 0; oti < ss->orbit_type_count; ++oti) { ss->saecv_ot_offsets[iri * ss->orbit_type_count + oti] = ss->saecv_sizes[iri]; const qpms_ss_orbit_type_t *ot = &(ss->orbit_types[oti]); ss->saecv_sizes[iri] += ot->instance_count * ot->irbase_sizes[iri]; } } qpms_ss_pi_t p_ot_cumsum = 0; for (qpms_ss_oti_t oti = 0; oti < ss->orbit_type_count; ++oti) { qpms_ss_orbit_type_t *ot = ss->orbit_types + oti; ot->p_offset = p_ot_cumsum; p_ot_cumsum += ot->size * ot->instance_count; } // Set ss->p_by_orbit[] QPMS_CRASHING_MALLOC(ss->p_by_orbit, sizeof(qpms_ss_pi_t) * ss->p_count); for (qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi) { const qpms_ss_particle_orbitinfo_t *oi = ss->p_orbitinfo + pi; const qpms_ss_oti_t oti = oi->t; const qpms_ss_orbit_type_t *ot = ss->orbit_types + oti; ss->p_by_orbit[ot->p_offset + ot->size * oi->osn + oi->p] = pi; } ss->c = qpms_trans_calculator_init(lMax, normalisation); return ss; } void qpms_scatsys_free(qpms_scatsys_t *ss) { if(ss) { free(ss->tm); free(ss->p); free(ss->fecv_pstarts); free(ss->tm_sym_map); free(ss->p_sym_map); free(ss->otspace); free(ss->p_orbitinfo); free(ss->orbit_types); free(ss->saecv_sizes); free(ss->p_by_orbit); qpms_trans_calculator_free(ss->c); } free(ss); } // (copypasta from symmetries.c) // TODO at some point, maybe support also other norms. // (perhaps just use qpms_normalisation_t_factor() at the right places) static inline void check_norm_compat(const qpms_vswf_set_spec_t *s) { switch (s->norm & QPMS_NORMALISATION_NORM_BITS) { case QPMS_NORMALISATION_NORM_POWER: break; case QPMS_NORMALISATION_NORM_SPHARM: break; default: abort(); // Only SPHARM and POWER norms are supported right now. } } complex double *qpms_orbit_action_matrix(complex double *target, const qpms_ss_orbit_type_t *ot, const qpms_vswf_set_spec_t *bspec, const qpms_finite_group_t *sym, const qpms_gmi_t g) { assert(sym); assert(g < sym->order); assert(sym->rep3d); assert(ot); assert(ot->size > 0); // check_norm_compat(bspec); not needed here, the qpms_irot3_uvswfi_dense should complain if necessary const size_t n = bspec->n; const qpms_gmi_t N = ot->size; if (target == NULL) target = malloc(n*n*N*N*sizeof(complex double)); if (target == NULL) abort(); memset(target, 0, n*n*N*N*sizeof(complex double)); complex double tmp[n][n]; // this is the 'per-particle' action qpms_irot3_uvswfi_dense(tmp[0], bspec, sym->rep3d[g]); for(qpms_gmi_t Col = 0; Col < ot->size; ++Col) { // Row is the 'destination' of the symmetry operation, Col is the 'source' const qpms_gmi_t Row = ot->action[sym->order * Col + g]; for(size_t row = 0; row < bspec->n; ++row) for(size_t col = 0; col < bspec->n; ++col) target[n*n*N*Row + n*Col + n*N*row + col] = conj(tmp[row][col]); //CHECKCONJ } #ifdef DUMP_ACTIONMATRIX fprintf(stderr,"%d: %s\n", (int) g, (sym->permrep && sym->permrep[g])? sym->permrep[g] : ""); for (size_t Row = 0; Row < ot->size; ++Row) { fprintf(stderr, "--------------------------\n"); for (size_t row = 0; row < bspec->n; ++row) { for (size_t Col = 0; Col < ot->size; ++Col) { fprintf(stderr, "| "); for (size_t col = 0; col < bspec->n; ++col) fprintf(stderr, "%+2.3f%+2.3fj ", creal(target[n*n*N*Row + n*Col + n*N*row + col]),cimag(target[n*n*N*Row + n*Col + n*N*row + col])); } fprintf(stderr, "|\n"); } } fprintf(stderr, "-------------------------------\n\n"); #endif return target; } complex double *qpms_orbit_irrep_projector_matrix(complex double *target, const qpms_ss_orbit_type_t *ot, const qpms_vswf_set_spec_t *bspec, const qpms_finite_group_t *sym, const qpms_iri_t iri) { assert(sym); assert(sym->rep3d); assert(ot); assert(ot->size > 0); assert(iri < sym->nirreps); assert(sym->irreps); // check_norm_compat(bspec); // probably not needed here, let the called functions complain if necessary, but CHEKME const size_t n = bspec->n; const qpms_gmi_t N = ot->size; if (target == NULL) target = malloc(n*n*N*N*sizeof(complex double)); if (target == NULL) abort(); memset(target, 0, n*n*N*N*sizeof(complex double)); // Workspace for the orbit group action matrices complex double *tmp = malloc(n*n*N*N*sizeof(complex double)); const int d = sym->irreps[iri].dim; double prefac = d / (double) sym->order; for(int partner = 0; partner < d; ++partner) { for(qpms_gmi_t g = 0; g < sym->order; ++g) { // We use the diagonal elements of D_g complex double D_g_conj = sym->irreps[iri].m[g*d*d + partner*d + partner]; #ifdef DUMP_ACTIONMATRIX fprintf(stderr,"(factor %+g%+gj) ", creal(D_g_conj), cimag(D_g_conj)); #endif qpms_orbit_action_matrix(tmp, ot, bspec, sym, g); // TODO kahan sum? for(size_t i = 0; i < n*n*N*N; ++i) target[i] += prefac * D_g_conj * tmp[i]; } } free(tmp); #ifdef DUMP_PROJECTORMATRIX fprintf(stderr,"Projector %d (%s):\n", (int) iri, sym->irreps[iri].name?sym->irreps[iri].name:""); for (size_t Row = 0; Row < ot->size; ++Row) { fprintf(stderr, "--------------------------\n"); for (size_t row = 0; row < bspec->n; ++row) { for (size_t Col = 0; Col < ot->size; ++Col) { fprintf(stderr, "| "); for (size_t col = 0; col < bspec->n; ++col) fprintf(stderr, "%+2.3f%+2.3fj ", creal(target[n*n*N*Row + n*Col + n*N*row + col]),cimag(target[n*n*N*Row + n*Col + n*N*row + col])); } fprintf(stderr, "|\n"); } } fprintf(stderr, "-------------------------------\n\n"); #endif return target; } #define SVD_ATOL 1e-8 complex double *qpms_orbit_irrep_basis(size_t *basis_size, complex double *target, const qpms_ss_orbit_type_t *ot, const qpms_vswf_set_spec_t *bspec, const qpms_finite_group_t *sym, const qpms_iri_t iri) { assert(sym); assert(sym->rep3d); assert(ot); assert(ot->size > 0); assert(iri < sym->nirreps); assert(sym->irreps); check_norm_compat(bspec); // Here I'm not sure; CHECKME const size_t n = bspec->n; const qpms_gmi_t N = ot->size; const bool newtarget = (target == NULL); if (newtarget) QPMS_CRASHING_MALLOC(target,n*n*N*N*sizeof(complex double)); if (target == NULL) abort(); memset(target, 0, n*n*N*N*sizeof(complex double)); // Get the projector (also workspace for right sg. vect.) complex double *projector = qpms_orbit_irrep_projector_matrix(NULL, ot, bspec, sym, iri); if(!projector) abort(); // Workspace for the right singular vectors. complex double *V_H = malloc(n*n*N*N*sizeof(complex double)); if(!V_H) abort(); // THIS SHOULD NOT BE NECESSARY complex double *U = malloc(n*n*N*N*sizeof(complex double)); if(!U) abort(); double *s = malloc(n*N*sizeof(double)); if(!s) abort(); int info = LAPACKE_zgesdd(LAPACK_ROW_MAJOR, 'A', // jobz; overwrite projector with left sg.vec. and write right into V_H n*N /* m */, n*N /* n */, projector /* a */, n*N /* lda */, s /* s */, U /* u */, n*N /* ldu, irrelev. */, V_H /* vt */, n*N /* ldvt */); if (info) qpms_pr_error_at_flf(__FILE__, __LINE__, __func__, "Something went wrong with the SVD."); size_t bs; for(bs = 0; bs < n*N; ++bs) { #if 0 qpms_pr_debug_at_flf(__FILE__, __LINE__, __func__, "%d. irrep, %zd. SV: %.16lf", (int) iri, bs, s[bs]); #endif if(s[bs] > 1 + SVD_ATOL) qpms_pr_error_at_flf(__FILE__, __LINE__, __func__, "%zd. SV too large: %.16lf", bs, s[bs]); if(s[bs] > SVD_ATOL && fabs(1-s[bs]) > SVD_ATOL) qpms_pr_error_at_flf(__FILE__, __LINE__, __func__, "%zd. SV in the 'wrong' interval: %.16lf", bs, s[bs]); if(s[bs] < SVD_ATOL) break; } memcpy(target, V_H, bs*N*n*sizeof(complex double)); if(newtarget) QPMS_CRASHING_REALLOC(target, bs*N*n*sizeof(complex double)); if(basis_size) *basis_size = bs; free(U); free(V_H); free(projector); return target; } complex double *qpms_scatsys_irrep_transform_matrix(complex double *U, const qpms_scatsys_t *ss, qpms_iri_t iri) { const size_t packedlen = ss->saecv_sizes[iri]; const size_t full_len = ss->fecv_size; if (U == NULL) QPMS_CRASHING_MALLOC(U,full_len * packedlen * sizeof(complex double)); memset(U, 0, full_len * packedlen * sizeof(complex double)); size_t fullvec_offset = 0; for(qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi) { const qpms_ss_oti_t oti = ss->p_orbitinfo[pi].t; const qpms_ss_orbit_type_t *const ot = ss->orbit_types + oti; const qpms_ss_osn_t osn = ss->p_orbitinfo[pi].osn; const qpms_ss_orbit_pi_t opi = ss->p_orbitinfo[pi].p; // This is where the particle's orbit starts in the "packed" vector: const size_t packed_orbit_offset = ss->saecv_ot_offsets[iri*ss->orbit_type_count + oti] + osn * ot->irbase_sizes[iri]; // Orbit coeff vector's full size: const size_t orbit_fullsize = ot->size * ot->bspecn; const size_t orbit_packedsize = ot->irbase_sizes[iri]; // This is the orbit-level matrix projecting the whole orbit onto the irrep. const complex double *om = ot->irbases + ot->irbase_offsets[iri]; for (size_t prow = 0; prow < orbit_packedsize; ++prow) for (size_t pcol = 0; pcol < ot->bspecn; ++pcol) U[full_len * (packed_orbit_offset + prow) + (fullvec_offset + pcol)] = om[orbit_fullsize * prow + (opi * ot->bspecn + pcol)]; fullvec_offset += ot->bspecn; } return U; } complex double *qpms_scatsys_irrep_pack_matrix_stupid(complex double *target_packed, const complex double *orig_full, const qpms_scatsys_t *ss, qpms_iri_t iri){ const size_t packedlen = ss->saecv_sizes[iri]; if (!packedlen) // THIS IS A BIT PROBLEMATIC, TODO how to deal with empty irreps? return target_packed; const size_t full_len = ss->fecv_size; if (target_packed == NULL) target_packed = malloc(SQ(packedlen)*sizeof(complex double)); if (target_packed == NULL) abort(); memset(target_packed, 0, SQ(packedlen)*sizeof(complex double)); // Workspace for the intermediate matrix complex double *tmp; QPMS_CRASHING_MALLOC(tmp, full_len * packedlen * sizeof(complex double)); complex double *U = qpms_scatsys_irrep_transform_matrix(NULL, ss, iri); const complex double one = 1, zero = 0; // tmp = F U* cblas_zgemm( CblasRowMajor, CblasNoTrans, CblasConjTrans, full_len /*M*/, packedlen /*N*/, full_len /*K*/, &one /*alpha*/, orig_full/*A*/, full_len/*ldA*/, U /*B*/, full_len/*ldB*/, &zero /*beta*/, tmp /*C*/, packedlen /*LDC*/); // target = U tmp cblas_zgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, packedlen /*M*/, packedlen /*N*/, full_len /*K*/, &one /*alpha*/, U/*A*/, full_len/*ldA*/, tmp /*B*/, packedlen /*ldB*/, &zero /*beta*/, target_packed /*C*/, packedlen /*ldC*/); free(tmp); free(U); return target_packed; } /// Transforms a big "packed" matrix into the full basis (trivial implementation). complex double *qpms_scatsys_irrep_unpack_matrix_stupid(complex double *target_full, const complex double *orig_packed, const qpms_scatsys_t *ss, qpms_iri_t iri, bool add){ const size_t packedlen = ss->saecv_sizes[iri]; const size_t full_len = ss->fecv_size; if (target_full == NULL) target_full = malloc(SQ(full_len)*sizeof(complex double)); if (target_full == NULL) abort(); if(!add) memset(target_full, 0, SQ(full_len)*sizeof(complex double)); if(!packedlen) return target_full; // Empty irrep, do nothing. // Workspace for the intermediate matrix result complex double *tmp; QPMS_CRASHING_MALLOC(tmp, full_len * packedlen * sizeof(complex double)); complex double *U = qpms_scatsys_irrep_transform_matrix(NULL, ss, iri); const complex double one = 1, zero = 0; // tmp = P U cblas_zgemm( CblasRowMajor, CblasNoTrans, CblasNoTrans, packedlen /*M*/, full_len /*N*/, packedlen /*K*/, &one /*alpha*/, orig_packed/*A*/, packedlen/*ldA*/, U /*B*/, full_len/*ldB*/, &zero /*beta*/, tmp /*C*/, full_len /*LDC*/); // target += U* tmp cblas_zgemm(CblasRowMajor, CblasConjTrans, CblasNoTrans, full_len /*M*/, full_len /*N*/, packedlen /*K*/, &one /*alpha*/, U/*A*/, full_len/*ldA*/, tmp /*B*/, full_len /*ldB*/, &one /*beta*/, target_full /*C*/, full_len /*ldC*/); free(tmp); free(U); return target_full; } complex double *qpms_scatsys_irrep_pack_matrix(complex double *target_packed, const complex double *orig_full, const qpms_scatsys_t *ss, qpms_iri_t iri){ const size_t packedlen = ss->saecv_sizes[iri]; if (!packedlen) // THIS IS A BIT PROBLEMATIC, TODO how to deal with empty irreps? return target_packed; const size_t full_len = ss->fecv_size; if (target_packed == NULL) target_packed = malloc(SQ(packedlen)*sizeof(complex double)); if (target_packed == NULL) abort(); memset(target_packed, 0, SQ(packedlen)*sizeof(complex double)); // Workspace for the intermediate particle-orbit matrix result complex double *tmp = malloc(sizeof(complex double) * SQ(ss->max_bspecn) * ss->sym->order); if (!tmp) abort(); const complex double one = 1, zero = 0; size_t fullvec_offsetR = 0; for(qpms_ss_pi_t piR = 0; piR < ss->p_count; ++piR) { //Row loop const qpms_ss_oti_t otiR = ss->p_orbitinfo[piR].t; const qpms_ss_orbit_type_t *const otR = ss->orbit_types + otiR; const qpms_ss_osn_t osnR = ss->p_orbitinfo[piR].osn; const qpms_ss_orbit_pi_t opiR = ss->p_orbitinfo[piR].p; // This is where the particle's orbit starts in the "packed" vector: const size_t packed_orbit_offsetR = ss->saecv_ot_offsets[iri*ss->orbit_type_count + otiR] + osnR * otR->irbase_sizes[iri]; // Orbit coeff vector's full size: const size_t orbit_fullsizeR = otR->size * otR->bspecn; const size_t particle_fullsizeR = otR->bspecn; const size_t orbit_packedsizeR = otR->irbase_sizes[iri]; // This is the orbit-level matrix projecting the whole orbit onto the irrep. const complex double *omR = otR->irbases + otR->irbase_offsets[iri]; size_t fullvec_offsetC = 0; if(orbit_packedsizeR) { // avoid zgemm crash on empty irrep for(qpms_ss_pi_t piC = 0; piC < ss->p_count; ++piC) { //Column loop const qpms_ss_oti_t otiC = ss->p_orbitinfo[piC].t; const qpms_ss_orbit_type_t *const otC = ss->orbit_types + otiC; const qpms_ss_osn_t osnC = ss->p_orbitinfo[piC].osn; const qpms_ss_orbit_pi_t opiC = ss->p_orbitinfo[piC].p; // This is where the particle's orbit starts in the "packed" vector: const size_t packed_orbit_offsetC = ss->saecv_ot_offsets[iri*ss->orbit_type_count + otiC] + osnC * otC->irbase_sizes[iri]; // Orbit coeff vector's full size: const size_t orbit_fullsizeC = otC->size * otC->bspecn; const size_t particle_fullsizeC = otC->bspecn; const size_t orbit_packedsizeC = otC->irbase_sizes[iri]; // This is the orbit-level matrix projecting the whole orbit onto the irrep. const complex double *omC = otC->irbases + otC->irbase_offsets[iri]; if(orbit_packedsizeC) { // avoid zgemm crash on empty irrep // tmp[oiR|piR,piC] = ∑_K M[piR,K] U*[K,piC] cblas_zgemm(CblasRowMajor, CblasNoTrans, CblasConjTrans, particle_fullsizeR /*M*/, orbit_packedsizeC /*N*/, particle_fullsizeC /*K*/, &one /*alpha*/, orig_full + full_len*fullvec_offsetR + fullvec_offsetC/*A*/, full_len/*ldA*/, omC + opiC*particle_fullsizeC /*B*/, orbit_fullsizeC/*ldB*/, &zero /*beta*/, tmp /*C*/, orbit_packedsizeC /*LDC*/); // target[oiR|piR,oiC|piC] += U[...] tmp[...] cblas_zgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, orbit_packedsizeR /*M*/, orbit_packedsizeC /*N*/, particle_fullsizeR /*K*/, &one /*alpha*/, omR + opiR*particle_fullsizeR/*A*/, orbit_fullsizeR/*ldA*/, tmp /*B*/, orbit_packedsizeC /*ldB*/, &one /*beta*/, target_packed + packedlen*packed_orbit_offsetR + packed_orbit_offsetC /*C*/, packedlen /*ldC*/); } fullvec_offsetC += otC->bspecn; } } fullvec_offsetR += otR->bspecn; } free(tmp); return target_packed; } /// Transforms a big "packed" matrix into the full basis. /** TODO doc */ complex double *qpms_scatsys_irrep_unpack_matrix(complex double *target_full, const complex double *orig_packed, const qpms_scatsys_t *ss, qpms_iri_t iri, bool add){ const size_t packedlen = ss->saecv_sizes[iri]; const size_t full_len = ss->fecv_size; if (target_full == NULL) target_full = malloc(SQ(full_len)*sizeof(complex double)); if (target_full == NULL) abort(); if(!add) memset(target_full, 0, SQ(full_len)*sizeof(complex double)); if(!packedlen) return target_full; // Empty irrep, do nothing. // Workspace for the intermediate particle-orbit matrix result complex double *tmp = malloc(sizeof(complex double) * SQ(ss->max_bspecn) * ss->sym->order); if (!tmp) abort(); const complex double one = 1, zero = 0; size_t fullvec_offsetR = 0; for(qpms_ss_pi_t piR = 0; piR < ss->p_count; ++piR) { //Row loop const qpms_ss_oti_t otiR = ss->p_orbitinfo[piR].t; const qpms_ss_orbit_type_t *const otR = ss->orbit_types + otiR; const qpms_ss_osn_t osnR = ss->p_orbitinfo[piR].osn; const qpms_ss_orbit_pi_t opiR = ss->p_orbitinfo[piR].p; // This is where the particle's orbit starts in the "packed" vector: const size_t packed_orbit_offsetR = ss->saecv_ot_offsets[iri*ss->orbit_type_count + otiR] + osnR * otR->irbase_sizes[iri]; // Orbit coeff vector's full size: const size_t orbit_fullsizeR = otR->size * otR->bspecn; const size_t particle_fullsizeR = otR->bspecn; const size_t orbit_packedsizeR = otR->irbase_sizes[iri]; // This is the orbit-level matrix projecting the whole orbit onto the irrep. const complex double *omR = otR->irbases + otR->irbase_offsets[iri]; size_t fullvec_offsetC = 0; if (orbit_packedsizeR) // avoid crash on empty irrep for(qpms_ss_pi_t piC = 0; piC < ss->p_count; ++piC) { //Column loop const qpms_ss_oti_t otiC = ss->p_orbitinfo[piC].t; const qpms_ss_orbit_type_t *const otC = ss->orbit_types + otiC; const qpms_ss_osn_t osnC = ss->p_orbitinfo[piC].osn; const qpms_ss_orbit_pi_t opiC = ss->p_orbitinfo[piC].p; // This is where the particle's orbit starts in the "packed" vector: const size_t packed_orbit_offsetC = ss->saecv_ot_offsets[iri*ss->orbit_type_count + otiC] + osnC * otC->irbase_sizes[iri]; // Orbit coeff vector's full size: const size_t orbit_fullsizeC = otC->size * otC->bspecn; const size_t particle_fullsizeC = otC->bspecn; const size_t orbit_packedsizeC = otC->irbase_sizes[iri]; // This is the orbit-level matrix projecting the whole orbit onto the irrep. const complex double *omC = otC->irbases + otC->irbase_offsets[iri]; if (orbit_packedsizeC) { // avoid crash on empty irrep // tmp = P U // tmp[oiR|piR,piC] = ∑_K M[piR,K] U[K,piC] cblas_zgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, orbit_packedsizeR /*M*/, particle_fullsizeC /*N*/, orbit_packedsizeC /*K*/, &one /*alpha*/, orig_packed + packedlen*packed_orbit_offsetR + packed_orbit_offsetC/*A*/, packedlen/*ldA*/, omC + opiC*particle_fullsizeC /*B*/, orbit_fullsizeC/*ldB*/, &zero /*beta*/, tmp /*C*/, particle_fullsizeC /*LDC*/); // target[oiR|piR,oiC|piC] += U*[...] tmp[...] cblas_zgemm(CblasRowMajor, CblasConjTrans, CblasNoTrans, particle_fullsizeR /*M*/, particle_fullsizeC /*N*/, orbit_packedsizeR /*K*/, &one /*alpha*/, omR + opiR*particle_fullsizeR/*A*/, orbit_fullsizeR/*ldA*/, tmp /*B*/, particle_fullsizeC /*ldB*/, &one /*beta*/, target_full + full_len*fullvec_offsetR + fullvec_offsetC /*C*/, full_len /*ldC*/); } fullvec_offsetC += otC->bspecn; } fullvec_offsetR += otR->bspecn; } free(tmp); return target_full; } /// Projects a "big" vector onto an irrep. /** TODO doc */ complex double *qpms_scatsys_irrep_pack_vector(complex double *target_packed, const complex double *orig_full, const qpms_scatsys_t *ss, const qpms_iri_t iri) { const size_t packedlen = ss->saecv_sizes[iri]; if (!packedlen) return target_packed; // Empty irrep if (target_packed == NULL) target_packed = malloc(packedlen*sizeof(complex double)); if (target_packed == NULL) abort(); memset(target_packed, 0, packedlen*sizeof(complex double)); const complex double one = 1; size_t fullvec_offset = 0; for(qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi) { const qpms_ss_oti_t oti = ss->p_orbitinfo[pi].t; const qpms_ss_orbit_type_t *const ot = ss->orbit_types + oti; const qpms_ss_osn_t osn = ss->p_orbitinfo[pi].osn; const qpms_ss_orbit_pi_t opi = ss->p_orbitinfo[pi].p; // This is where the particle's orbit starts in the "packed" vector: const size_t packed_orbit_offset = ss->saecv_ot_offsets[iri*ss->orbit_type_count + oti] + osn * ot->irbase_sizes[iri]; // Orbit coeff vector's full size: const size_t orbit_fullsize = ot->size * ot->bspecn; const size_t particle_fullsize = ot->bspecn; const size_t orbit_packedsize = ot->irbase_sizes[iri]; // This is the orbit-level matrix projecting the whole orbit onto the irrep. const complex double *om = ot->irbases + ot->irbase_offsets[iri]; if (orbit_packedsize) // avoid crash on empty irrep cblas_zgemv(CblasRowMajor/*order*/, CblasNoTrans/*transA*/, orbit_packedsize/*M*/, particle_fullsize/*N*/, &one/*alpha*/, om + opi*particle_fullsize/*A*/, orbit_fullsize/*lda*/, orig_full+fullvec_offset/*X*/, 1/*incX*/, &one/*beta*/, target_packed+packed_orbit_offset/*Y*/, 1/*incY*/); fullvec_offset += ot->bspecn; } return target_packed; } /// Transforms a big "packed" vector into the full basis. /** TODO doc */ complex double *qpms_scatsys_irrep_unpack_vector(complex double *target_full, const complex double *orig_packed, const qpms_scatsys_t *ss, const qpms_iri_t iri, bool add) { const size_t full_len = ss->fecv_size; if (target_full == NULL) target_full = malloc(full_len*sizeof(complex double)); if (target_full == NULL) abort(); if (!add) memset(target_full, 0, full_len*sizeof(complex double)); const complex double one = 1; const size_t packedlen = ss->saecv_sizes[iri]; if (!packedlen) return target_full; // Completely empty irrep size_t fullvec_offset = 0; for(qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi) { const qpms_ss_oti_t oti = ss->p_orbitinfo[pi].t; const qpms_ss_orbit_type_t *const ot = ss->orbit_types + oti; const qpms_ss_osn_t osn = ss->p_orbitinfo[pi].osn; const qpms_ss_orbit_pi_t opi = ss->p_orbitinfo[pi].p; // This is where the particle's orbit starts in the "packed" vector: const size_t packed_orbit_offset = ss->saecv_ot_offsets[iri*ss->orbit_type_count + oti] + osn * ot->irbase_sizes[iri]; // Orbit coeff vector's full size: const size_t orbit_fullsize = ot->size * ot->bspecn; const size_t particle_fullsize = ot->bspecn; const size_t orbit_packedsize = ot->irbase_sizes[iri]; // This is the orbit-level matrix projecting the whole orbit onto the irrep. const complex double *om = ot->irbases + ot->irbase_offsets[iri]; if (orbit_packedsize) // empty irrep, avoid zgemv crashing. cblas_zgemv(CblasRowMajor/*order*/, CblasConjTrans/*transA*/, orbit_packedsize/*M*/, particle_fullsize/*N*/, &one/*alpha*/, om + opi*particle_fullsize/*A*/, orbit_fullsize/*lda*/, orig_packed+packed_orbit_offset /*X*/, 1/*incX*/, &one/*beta*/, target_full+fullvec_offset/*Y*/, 1/*incY*/); fullvec_offset += ot->bspecn; } return target_full; } complex double *qpms_scatsys_build_translation_matrix_full( /// Target memory with capacity for ss->fecv_size**2 elements. If NULL, new will be allocated. complex double *target, const qpms_scatsys_t *ss, double k ///< Wave number to use in the translation matrix. ) { return qpms_scatsys_build_translation_matrix_e_full( target, ss, k, QPMS_HANKEL_PLUS); } complex double *qpms_scatsys_build_translation_matrix_e_full( /// Target memory with capacity for ss->fecv_size**2 elements. If NULL, new will be allocated. complex double *target, const qpms_scatsys_t *ss, double k, ///< Wave number to use in the translation matrix. qpms_bessel_t J ///< Bessel function type. ) { const size_t full_len = ss->fecv_size; if(!target) QPMS_CRASHING_MALLOC(target, SQ(full_len) * sizeof(complex double)); memset(target, 0, SQ(full_len) * sizeof(complex double)); //unnecessary? { // Non-diagonal part; M[piR, piC] = T[piR] S(piR<-piC) size_t fullvec_offsetR = 0; for(qpms_ss_pi_t piR = 0; piR < ss->p_count; ++piR) { const qpms_vswf_set_spec_t *bspecR = ss->tm[ss->p[piR].tmatrix_id]->spec; const cart3_t posR = ss->p[piR].pos; size_t fullvec_offsetC = 0; for(qpms_ss_pi_t piC = 0; piC < ss->p_count; ++piC) { const qpms_vswf_set_spec_t *bspecC = ss->tm[ss->p[piC].tmatrix_id]->spec; if(piC != piR) { // The diagonal will be dealt with later. const cart3_t posC = ss->p[piC].pos; QPMS_ENSURE_SUCCESS(qpms_trans_calculator_get_trans_array_lc3p(ss->c, target + fullvec_offsetR*full_len + fullvec_offsetC, bspecR, full_len, bspecC, 1, k, posR, posC, J)); } fullvec_offsetC += bspecC->n; } assert(fullvec_offsetC = full_len); fullvec_offsetR += bspecR->n; } assert(fullvec_offsetR == full_len); } return target; } complex double *qpms_scatsys_build_modeproblem_matrix_full( /// Target memory with capacity for ss->fecv_size**2 elements. If NULL, new will be allocated. complex double *target, const qpms_scatsys_t *ss, double k ///< Wave number to use in the translation matrix. ) { const size_t full_len = ss->fecv_size; if(!target) QPMS_CRASHING_MALLOC(target, SQ(full_len) * sizeof(complex double)); complex double *tmp; QPMS_CRASHING_MALLOC(tmp, SQ(ss->max_bspecn) * sizeof(complex double)); memset(target, 0, SQ(full_len) * sizeof(complex double)); //unnecessary? const complex double zero = 0, minusone = -1; { // Non-diagonal part; M[piR, piC] = -T[piR] S(piR<-piC) size_t fullvec_offsetR = 0; for(qpms_ss_pi_t piR = 0; piR < ss->p_count; ++piR) { const qpms_vswf_set_spec_t *bspecR = ss->tm[ss->p[piR].tmatrix_id]->spec; const cart3_t posR = ss->p[piR].pos; size_t fullvec_offsetC = 0; // dest particle T-matrix const complex double *tmmR = ss->tm[ss->p[piR].tmatrix_id]->m; for(qpms_ss_pi_t piC = 0; piC < ss->p_count; ++piC) { const qpms_vswf_set_spec_t *bspecC = ss->tm[ss->p[piC].tmatrix_id]->spec; if(piC != piR) { // The diagonal will be dealt with later. const cart3_t posC = ss->p[piC].pos; QPMS_ENSURE_SUCCESS(qpms_trans_calculator_get_trans_array_lc3p(ss->c, tmp, // tmp is S(piR<-piC) bspecR, bspecC->n, bspecC, 1, k, posR, posC, QPMS_HANKEL_PLUS)); cblas_zgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, bspecR->n /*m*/, bspecC->n /*n*/, bspecR->n /*k*/, &minusone/*alpha*/, tmmR/*a*/, bspecR->n/*lda*/, tmp/*b*/, bspecC->n/*ldb*/, &zero/*beta*/, target + fullvec_offsetR*full_len + fullvec_offsetC /*c*/, full_len /*ldc*/); } fullvec_offsetC += bspecC->n; } fullvec_offsetR += bspecR->n; } } // diagonal part M[pi,pi] = +1 for (size_t i = 0; i < full_len; ++i) target[full_len * i + i] = +1; free(tmp); return target; } complex double *qpms_scatsys_build_modeproblem_matrix_irrep_packed( /// Target memory with capacity for ss->saecv_sizes[iri]**2 elements. If NULL, new will be allocated. complex double *target_packed, const qpms_scatsys_t *ss, qpms_iri_t iri, double k ///< Wave number to use in the translation matrix. ) { const size_t packedlen = ss->saecv_sizes[iri]; if (!packedlen) // THIS IS A BIT PROBLEMATIC, TODO how to deal with empty irreps? return target_packed; if (target_packed == NULL) target_packed = malloc(SQ(packedlen)*sizeof(complex double)); if (target_packed == NULL) abort(); memset(target_packed, 0, SQ(packedlen)*sizeof(complex double)); // some of the following workspaces are probably redundant; TODO optimize later. // workspaces for the uncompressed particle<-particle tranlation matrix block // and the result of multiplying with a T-matrix (times -1) complex double *Sblock, *TSblock; QPMS_CRASHING_MALLOC(Sblock, sizeof(complex double)*SQ(ss->max_bspecn)); QPMS_CRASHING_MALLOC(TSblock, sizeof(complex double)*SQ(ss->max_bspecn)); // Workspace for the intermediate particle-orbit matrix result complex double *tmp; QPMS_CRASHING_MALLOC(tmp, sizeof(complex double) * SQ(ss->max_bspecn) * ss->sym->order); const complex double one = 1, zero = 0, minusone = -1; for(qpms_ss_pi_t piR = 0; piR < ss->p_count; ++piR) { //Row loop const qpms_ss_oti_t otiR = ss->p_orbitinfo[piR].t; const qpms_ss_orbit_type_t *const otR = ss->orbit_types + otiR; const qpms_ss_osn_t osnR = ss->p_orbitinfo[piR].osn; const qpms_ss_orbit_pi_t opiR = ss->p_orbitinfo[piR].p; // This is where the particle's orbit starts in the "packed" vector: const size_t packed_orbit_offsetR = ss->saecv_ot_offsets[iri*ss->orbit_type_count + otiR] + osnR * otR->irbase_sizes[iri]; const qpms_vswf_set_spec_t *bspecR = ss->tm[ss->p[piR].tmatrix_id]->spec; // Orbit coeff vector's full size: const size_t orbit_fullsizeR = otR->size * otR->bspecn; const size_t particle_fullsizeR = otR->bspecn; // == bspecR->n const size_t orbit_packedsizeR = otR->irbase_sizes[iri]; // This is the orbit-level matrix projecting the whole orbit onto the irrep. const complex double *omR = otR->irbases + otR->irbase_offsets[iri]; const cart3_t posR = ss->p[piR].pos; if(orbit_packedsizeR) { // avoid zgemm crash on empty irrep // dest particle T-matrix const complex double *tmmR = ss->tm[ss->p[piR].tmatrix_id]->m; for(qpms_ss_pi_t piC = 0; piC < ss->p_count; ++piC) { //Column loop const qpms_ss_oti_t otiC = ss->p_orbitinfo[piC].t; const qpms_ss_orbit_type_t *const otC = ss->orbit_types + otiC; const qpms_ss_osn_t osnC = ss->p_orbitinfo[piC].osn; const qpms_ss_orbit_pi_t opiC = ss->p_orbitinfo[piC].p; // This is where the particle's orbit starts in the "packed" vector: const size_t packed_orbit_offsetC = ss->saecv_ot_offsets[iri*ss->orbit_type_count + otiC] + osnC * otC->irbase_sizes[iri]; const qpms_vswf_set_spec_t *bspecC = ss->tm[ss->p[piC].tmatrix_id]->spec; // Orbit coeff vector's full size: const size_t orbit_fullsizeC = otC->size * otC->bspecn; const size_t particle_fullsizeC = otC->bspecn; // == bspecC->n const size_t orbit_packedsizeC = otC->irbase_sizes[iri]; // This is the orbit-level matrix projecting the whole orbit onto the irrep. const complex double *omC = otC->irbases + otC->irbase_offsets[iri]; if(orbit_packedsizeC) { // avoid zgemm crash on empty irrep if(piC != piR) { // non-diagonal, calculate TS const cart3_t posC = ss->p[piC].pos; QPMS_ENSURE_SUCCESS(qpms_trans_calculator_get_trans_array_lc3p(ss->c, Sblock, // Sblock is S(piR->piC) bspecR, bspecC->n, bspecC, 1, k, posR, posC, QPMS_HANKEL_PLUS)); cblas_zgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, bspecR->n /*m*/, bspecC->n /*n*/, bspecR->n /*k*/, &minusone/*alpha*/, tmmR/*a*/, bspecR->n/*lda*/, Sblock/*b*/, bspecC->n/*ldb*/, &zero/*beta*/, TSblock /*c*/, bspecC->n /*ldc*/); } else { // diagonal, fill with diagonal +1 for (size_t row = 0; row < bspecR->n; ++row) for (size_t col = 0; col < bspecC->n; ++col) TSblock[row * bspecC->n + col] = (row == col)? +1 : 0; } // tmp[oiR|piR,piC] = ∑_K M[piR,K] U*[K,piC] cblas_zgemm(CblasRowMajor, CblasNoTrans, CblasConjTrans, particle_fullsizeR /*M*/, orbit_packedsizeC /*N*/, particle_fullsizeC /*K*/, &one /*alpha*/, TSblock/*A*/, particle_fullsizeC/*ldA*/, omC + opiC*particle_fullsizeC /*B*/, orbit_fullsizeC/*ldB*/, &zero /*beta*/, tmp /*C*/, orbit_packedsizeC /*LDC*/); // target[oiR|piR,oiC|piC] += U[...] tmp[...] cblas_zgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, orbit_packedsizeR /*M*/, orbit_packedsizeC /*N*/, particle_fullsizeR /*K*/, &one /*alpha*/, omR + opiR*particle_fullsizeR/*A*/, orbit_fullsizeR/*ldA*/, tmp /*B*/, orbit_packedsizeC /*ldB*/, &one /*beta*/, target_packed + packedlen*packed_orbit_offsetR + packed_orbit_offsetC /*C*/, packedlen /*ldC*/); } } } } free(tmp); free(Sblock); free(TSblock); return target_packed; } complex double *qpms_scatsys_build_modeproblem_matrix_irrep_packed_orbitorderR( /// Target memory with capacity for ss->saecv_sizes[iri]**2 elements. If NULL, new will be allocated. complex double *target_packed, const qpms_scatsys_t *ss, qpms_iri_t iri, double k ///< Wave number to use in the translation matrix. ) { const size_t packedlen = ss->saecv_sizes[iri]; if (!packedlen) // THIS IS A BIT PROBLEMATIC, TODO how to deal with empty irreps? return target_packed; if (target_packed == NULL) target_packed = malloc(SQ(packedlen)*sizeof(complex double)); if (target_packed == NULL) abort(); memset(target_packed, 0, SQ(packedlen)*sizeof(complex double)); // some of the following workspaces are probably redundant; TODO optimize later. // workspaces for the uncompressed particle<-particle tranlation matrix block // and the result of multiplying with a T-matrix (times -1) complex double *Sblock, *TSblock; QPMS_CRASHING_MALLOC(Sblock, sizeof(complex double)*SQ(ss->max_bspecn)); QPMS_CRASHING_MALLOC(TSblock, sizeof(complex double)*SQ(ss->max_bspecn)); // Workspace for the intermediate particle-orbit matrix result complex double *tmp; QPMS_CRASHING_MALLOC(tmp, sizeof(complex double) * SQ(ss->max_bspecn) * ss->sym->order); const complex double one = 1, zero = 0, minusone = -1; for(qpms_ss_pi_t opistartR = 0; opistartR < ss->p_count; opistartR += ss->orbit_types[ss->p_orbitinfo[ss->p_by_orbit[opistartR]].t].size //orbit_p_countR; might write a while() instead ) { const qpms_ss_pi_t orbitstartpiR = ss->p_by_orbit[opistartR]; const qpms_ss_oti_t otiR = ss->p_orbitinfo[orbitstartpiR].t; const qpms_ss_osn_t osnR = ss->p_orbitinfo[orbitstartpiR].osn; const qpms_ss_orbit_type_t *const otR = ss->orbit_types + otiR; const qpms_ss_orbit_pi_t orbit_p_countR = otR->size; const size_t orbit_packedsizeR = otR->irbase_sizes[iri]; if(orbit_packedsizeR) { // avoid zgemm crash on empty irrep const size_t particle_fullsizeR = otR->bspecn; // == bspecR->n const qpms_vswf_set_spec_t *bspecR = ss->tm[ss->p[orbitstartpiR].tmatrix_id]->spec; // This is the orbit-level matrix projecting the whole orbit onto the irrep. const complex double *omR = otR->irbases + otR->irbase_offsets[iri]; // Orbit coeff vector's full size: const size_t orbit_fullsizeR = otR->size * otR->bspecn; // This is where the orbit starts in the "packed" vector: const size_t packed_orbit_offsetR = ss->saecv_ot_offsets[iri*ss->orbit_type_count + otiR] + osnR * otR->irbase_sizes[iri]; for(qpms_ss_orbit_pi_t opiR = 0; opiR < orbit_p_countR; ++opiR) { qpms_ss_pi_t piR = ss->p_by_orbit[opistartR + opiR]; assert(opiR == ss->p_orbitinfo[piR].p); assert(otiR == ss->p_orbitinfo[piR].t); assert(ss->p_orbitinfo[piR].osn == osnR); const cart3_t posR = ss->p[piR].pos; // dest particle T-matrix const complex double *tmmR = ss->tm[ss->p[piR].tmatrix_id]->m; for(qpms_ss_pi_t piC = 0; piC < ss->p_count; ++piC) { //Column loop const qpms_ss_oti_t otiC = ss->p_orbitinfo[piC].t; const qpms_ss_orbit_type_t *const otC = ss->orbit_types + otiC; const qpms_ss_osn_t osnC = ss->p_orbitinfo[piC].osn; const qpms_ss_orbit_pi_t opiC = ss->p_orbitinfo[piC].p; // This is where the particle's orbit starts in the "packed" vector: const size_t packed_orbit_offsetC = ss->saecv_ot_offsets[iri*ss->orbit_type_count + otiC] + osnC * otC->irbase_sizes[iri]; const qpms_vswf_set_spec_t *bspecC = ss->tm[ss->p[piC].tmatrix_id]->spec; // Orbit coeff vector's full size: const size_t orbit_fullsizeC = otC->size * otC->bspecn; const size_t particle_fullsizeC = otC->bspecn; // == bspecC->n const size_t orbit_packedsizeC = otC->irbase_sizes[iri]; // This is the orbit-level matrix projecting the whole orbit onto the irrep. const complex double *omC = otC->irbases + otC->irbase_offsets[iri]; if(orbit_packedsizeC) { // avoid zgemm crash on empty irrep if(piC != piR) { // non-diagonal, calculate TS const cart3_t posC = ss->p[piC].pos; QPMS_ENSURE_SUCCESS(qpms_trans_calculator_get_trans_array_lc3p(ss->c, Sblock, // Sblock is S(piR->piC) bspecR, bspecC->n, bspecC, 1, k, posR, posC, QPMS_HANKEL_PLUS)); cblas_zgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, bspecR->n /*m*/, bspecC->n /*n*/, bspecR->n /*k*/, &minusone/*alpha*/, tmmR/*a*/, bspecR->n/*lda*/, Sblock/*b*/, bspecC->n/*ldb*/, &zero/*beta*/, TSblock /*c*/, bspecC->n /*ldc*/); } else { // diagonal, fill with diagonal +1 for (size_t row = 0; row < bspecR->n; ++row) for (size_t col = 0; col < bspecC->n; ++col) TSblock[row * bspecC->n + col] = (row == col)? +1 : 0; } // tmp[oiR|piR,piC] = ∑_K M[piR,K] U*[K,piC] cblas_zgemm(CblasRowMajor, CblasNoTrans, CblasConjTrans, particle_fullsizeR /*M*/, orbit_packedsizeC /*N*/, particle_fullsizeC /*K*/, &one /*alpha*/, TSblock/*A*/, particle_fullsizeC/*ldA*/, omC + opiC*particle_fullsizeC /*B*/, orbit_fullsizeC/*ldB*/, &zero /*beta*/, tmp /*C*/, orbit_packedsizeC /*LDC*/); // target[oiR|piR,oiC|piC] += U[...] tmp[...] cblas_zgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, orbit_packedsizeR /*M*/, orbit_packedsizeC /*N*/, particle_fullsizeR /*K*/, &one /*alpha*/, omR + opiR*particle_fullsizeR/*A*/, orbit_fullsizeR/*ldA*/, tmp /*B*/, orbit_packedsizeC /*ldB*/, &one /*beta*/, target_packed + packedlen*packed_orbit_offsetR + packed_orbit_offsetC /*C*/, packedlen /*ldC*/); } } } } } free(tmp); free(Sblock); free(TSblock); return target_packed; } struct qpms_scatsys_build_modeproblem_matrix_irrep_packed_parallelR_thread_arg{ const qpms_scatsys_t *ss; qpms_ss_pi_t *opistartR_ptr; pthread_mutex_t *opistartR_mutex; qpms_iri_t iri; complex double *target_packed; double k; }; static void *qpms_scatsys_build_modeproblem_matrix_irrep_packed_parallelR_thread(void *arg) { const struct qpms_scatsys_build_modeproblem_matrix_irrep_packed_parallelR_thread_arg *a = arg; const qpms_scatsys_t *ss = a->ss; const qpms_iri_t iri = a->iri; const size_t packedlen = ss->saecv_sizes[iri]; // some of the following workspaces are probably redundant; TODO optimize later. // workspaces for the uncompressed particle<-particle tranlation matrix block // and the result of multiplying with a T-matrix (times -1) complex double *Sblock, *TSblock; QPMS_CRASHING_MALLOC(Sblock, sizeof(complex double)*SQ(ss->max_bspecn)); QPMS_CRASHING_MALLOC(TSblock, sizeof(complex double)*SQ(ss->max_bspecn)); // Workspace for the intermediate particle-orbit matrix result complex double *tmp; QPMS_CRASHING_MALLOC(tmp, sizeof(complex double) * SQ(ss->max_bspecn) * ss->sym->order); const complex double one = 1, zero = 0, minusone = -1; while(1) { // In the beginning, pick a target (row) orbit for this thread QPMS_ENSURE_SUCCESS(pthread_mutex_lock(a->opistartR_mutex)); if(*(a->opistartR_ptr) >= ss->p_count) {// Everything is already done, end QPMS_ENSURE_SUCCESS(pthread_mutex_unlock(a->opistartR_mutex)); break; } const qpms_ss_pi_t opistartR = *(a->opistartR_ptr); // Now increment it for another thread: *(a->opistartR_ptr) += ss->orbit_types[ss->p_orbitinfo[ss->p_by_orbit[opistartR]].t].size; QPMS_ENSURE_SUCCESS(pthread_mutex_unlock(a->opistartR_mutex)); // Orbit picked (defined by opistartR), do the work. const qpms_ss_pi_t orbitstartpiR = ss->p_by_orbit[opistartR]; const qpms_ss_oti_t otiR = ss->p_orbitinfo[orbitstartpiR].t; const qpms_ss_osn_t osnR = ss->p_orbitinfo[orbitstartpiR].osn; const qpms_ss_orbit_type_t *const otR = ss->orbit_types + otiR; const qpms_ss_orbit_pi_t orbit_p_countR = otR->size; const size_t orbit_packedsizeR = otR->irbase_sizes[iri]; if(orbit_packedsizeR) { // avoid zgemm crash on empty irrep const size_t particle_fullsizeR = otR->bspecn; // == bspecR->n const qpms_vswf_set_spec_t *bspecR = ss->tm[ss->p[orbitstartpiR].tmatrix_id]->spec; // This is the orbit-level matrix projecting the whole orbit onto the irrep. const complex double *omR = otR->irbases + otR->irbase_offsets[iri]; // Orbit coeff vector's full size: const size_t orbit_fullsizeR = otR->size * otR->bspecn; // This is where the orbit starts in the "packed" vector: const size_t packed_orbit_offsetR = ss->saecv_ot_offsets[iri*ss->orbit_type_count + otiR] + osnR * otR->irbase_sizes[iri]; for(qpms_ss_orbit_pi_t opiR = 0; opiR < orbit_p_countR; ++opiR) { qpms_ss_pi_t piR = ss->p_by_orbit[opistartR + opiR]; assert(opiR == ss->p_orbitinfo[piR].p); assert(otiR == ss->p_orbitinfo[piR].t); assert(ss->p_orbitinfo[piR].osn == osnR); const cart3_t posR = ss->p[piR].pos; // dest particle T-matrix const complex double *tmmR = ss->tm[ss->p[piR].tmatrix_id]->m; for(qpms_ss_pi_t piC = 0; piC < ss->p_count; ++piC) { //Column loop const qpms_ss_oti_t otiC = ss->p_orbitinfo[piC].t; const qpms_ss_orbit_type_t *const otC = ss->orbit_types + otiC; const qpms_ss_osn_t osnC = ss->p_orbitinfo[piC].osn; const qpms_ss_orbit_pi_t opiC = ss->p_orbitinfo[piC].p; // This is where the particle's orbit starts in the "packed" vector: const size_t packed_orbit_offsetC = ss->saecv_ot_offsets[iri*ss->orbit_type_count + otiC] + osnC * otC->irbase_sizes[iri]; const qpms_vswf_set_spec_t *bspecC = ss->tm[ss->p[piC].tmatrix_id]->spec; // Orbit coeff vector's full size: const size_t orbit_fullsizeC = otC->size * otC->bspecn; const size_t particle_fullsizeC = otC->bspecn; // == bspecC->n const size_t orbit_packedsizeC = otC->irbase_sizes[iri]; // This is the orbit-level matrix projecting the whole orbit onto the irrep. const complex double *omC = otC->irbases + otC->irbase_offsets[iri]; if(orbit_packedsizeC) { // avoid zgemm crash on empty irrep if(piC != piR) { // non-diagonal, calculate TS const cart3_t posC = ss->p[piC].pos; QPMS_ENSURE_SUCCESS(qpms_trans_calculator_get_trans_array_lc3p(ss->c, Sblock, // Sblock is S(piR->piC) bspecR, bspecC->n, bspecC, 1, a->k, posR, posC, QPMS_HANKEL_PLUS)); SERIAL_ZGEMM(CblasRowMajor, CblasNoTrans, CblasNoTrans, bspecR->n /*m*/, bspecC->n /*n*/, bspecR->n /*k*/, &minusone/*alpha*/, tmmR/*a*/, bspecR->n/*lda*/, Sblock/*b*/, bspecC->n/*ldb*/, &zero/*beta*/, TSblock /*c*/, bspecC->n /*ldc*/); } else { // diagonal, fill with diagonal +1 for (size_t row = 0; row < bspecR->n; ++row) for (size_t col = 0; col < bspecC->n; ++col) TSblock[row * bspecC->n + col] = (row == col)? +1 : 0; } // tmp[oiR|piR,piC] = ∑_K M[piR,K] U*[K,piC] SERIAL_ZGEMM(CblasRowMajor, CblasNoTrans, CblasConjTrans, particle_fullsizeR /*M*/, orbit_packedsizeC /*N*/, particle_fullsizeC /*K*/, &one /*alpha*/, TSblock/*A*/, particle_fullsizeC/*ldA*/, omC + opiC*particle_fullsizeC /*B*/, orbit_fullsizeC/*ldB*/, &zero /*beta*/, tmp /*C*/, orbit_packedsizeC /*LDC*/); // target[oiR|piR,oiC|piC] += U[...] tmp[...] SERIAL_ZGEMM(CblasRowMajor, CblasNoTrans, CblasNoTrans, orbit_packedsizeR /*M*/, orbit_packedsizeC /*N*/, particle_fullsizeR /*K*/, &one /*alpha*/, omR + opiR*particle_fullsizeR/*A*/, orbit_fullsizeR/*ldA*/, tmp /*B*/, orbit_packedsizeC /*ldB*/, &one /*beta*/, a->target_packed + packedlen*packed_orbit_offsetR + packed_orbit_offsetC /*C*/, packedlen /*ldC*/); } } } } } free(tmp); free(Sblock); free(TSblock); return NULL; } // this differs from the ...build_modeproblem_matrix... only by the `J` // maybe I should use this one there as well to save lines... TODO struct qpms_scatsys_build_translation_matrix_e_irrep_packed_parallelR_thread_arg{ const qpms_scatsys_t *ss; qpms_ss_pi_t *opistartR_ptr; pthread_mutex_t *opistartR_mutex; qpms_iri_t iri; complex double *target_packed; double k; qpms_bessel_t J; }; static void *qpms_scatsys_build_translation_matrix_e_irrep_packed_parallelR_thread(void *arg) { const struct qpms_scatsys_build_translation_matrix_e_irrep_packed_parallelR_thread_arg *a = arg; const qpms_scatsys_t *ss = a->ss; const qpms_iri_t iri = a->iri; const size_t packedlen = ss->saecv_sizes[iri]; const qpms_bessel_t J = a->J; // some of the following workspaces are probably redundant; TODO optimize later. // workspace for the uncompressed particle<-particle tranlation matrix block complex double *Sblock; QPMS_CRASHING_MALLOC(Sblock, sizeof(complex double)*SQ(ss->max_bspecn)); // Workspace for the intermediate particle-orbit matrix result complex double *tmp; QPMS_CRASHING_MALLOC(tmp, sizeof(complex double) * SQ(ss->max_bspecn) * ss->sym->order); const complex double one = 1, zero = 0; while(1) { // In the beginning, pick a target (row) orbit for this thread QPMS_ENSURE_SUCCESS(pthread_mutex_lock(a->opistartR_mutex)); if(*(a->opistartR_ptr) >= ss->p_count) {// Everything is already done, end QPMS_ENSURE_SUCCESS(pthread_mutex_unlock(a->opistartR_mutex)); break; } const qpms_ss_pi_t opistartR = *(a->opistartR_ptr); // Now increment it for another thread: *(a->opistartR_ptr) += ss->orbit_types[ss->p_orbitinfo[ss->p_by_orbit[opistartR]].t].size; QPMS_ENSURE_SUCCESS(pthread_mutex_unlock(a->opistartR_mutex)); // Orbit picked (defined by opistartR), do the work. const qpms_ss_pi_t orbitstartpiR = ss->p_by_orbit[opistartR]; const qpms_ss_oti_t otiR = ss->p_orbitinfo[orbitstartpiR].t; const qpms_ss_osn_t osnR = ss->p_orbitinfo[orbitstartpiR].osn; const qpms_ss_orbit_type_t *const otR = ss->orbit_types + otiR; const qpms_ss_orbit_pi_t orbit_p_countR = otR->size; const size_t orbit_packedsizeR = otR->irbase_sizes[iri]; if(orbit_packedsizeR) { // avoid zgemm crash on empty irrep const size_t particle_fullsizeR = otR->bspecn; // == bspecR->n const qpms_vswf_set_spec_t *bspecR = ss->tm[ss->p[orbitstartpiR].tmatrix_id]->spec; // This is the orbit-level matrix projecting the whole orbit onto the irrep. const complex double *omR = otR->irbases + otR->irbase_offsets[iri]; // Orbit coeff vector's full size: const size_t orbit_fullsizeR = otR->size * otR->bspecn; // This is where the orbit starts in the "packed" vector: const size_t packed_orbit_offsetR = ss->saecv_ot_offsets[iri*ss->orbit_type_count + otiR] + osnR * otR->irbase_sizes[iri]; for(qpms_ss_orbit_pi_t opiR = 0; opiR < orbit_p_countR; ++opiR) { qpms_ss_pi_t piR = ss->p_by_orbit[opistartR + opiR]; assert(opiR == ss->p_orbitinfo[piR].p); assert(otiR == ss->p_orbitinfo[piR].t); assert(ss->p_orbitinfo[piR].osn == osnR); const cart3_t posR = ss->p[piR].pos; for(qpms_ss_pi_t piC = 0; piC < ss->p_count; ++piC) { //Column loop const qpms_ss_oti_t otiC = ss->p_orbitinfo[piC].t; const qpms_ss_orbit_type_t *const otC = ss->orbit_types + otiC; const qpms_ss_osn_t osnC = ss->p_orbitinfo[piC].osn; const qpms_ss_orbit_pi_t opiC = ss->p_orbitinfo[piC].p; // This is where the particle's orbit starts in the "packed" vector: const size_t packed_orbit_offsetC = ss->saecv_ot_offsets[iri*ss->orbit_type_count + otiC] + osnC * otC->irbase_sizes[iri]; const qpms_vswf_set_spec_t *bspecC = ss->tm[ss->p[piC].tmatrix_id]->spec; // Orbit coeff vector's full size: const size_t orbit_fullsizeC = otC->size * otC->bspecn; const size_t particle_fullsizeC = otC->bspecn; // == bspecC->n const size_t orbit_packedsizeC = otC->irbase_sizes[iri]; // This is the orbit-level matrix projecting the whole orbit onto the irrep. const complex double *omC = otC->irbases + otC->irbase_offsets[iri]; if(orbit_packedsizeC) { // avoid zgemm crash on empty irrep // THIS IS THE MAIN PART DIFFERENT FROM ...modeproblem...() TODO unify // somehow to save lines if(piC != piR) { // non-diagonal, calculate S const cart3_t posC = ss->p[piC].pos; QPMS_ENSURE_SUCCESS(qpms_trans_calculator_get_trans_array_lc3p(ss->c, Sblock, // Sblock is S(piR->piC) bspecR, bspecC->n, bspecC, 1, a->k, posR, posC, J)); } else { // diagonal, fill with zeros; TODO does this make sense? // would unit matrix be better? or unit only for QPMS_BESSEL_REGULAR? for (size_t row = 0; row < bspecR->n; ++row) for (size_t col = 0; col < bspecC->n; ++col) Sblock[row * bspecC->n + col] = 0; //(row == col)? 1 : 0; } // tmp[oiR|piR,piC] = ∑_K M[piR,K] U*[K,piC] SERIAL_ZGEMM(CblasRowMajor, CblasNoTrans, CblasConjTrans, particle_fullsizeR /*M*/, orbit_packedsizeC /*N*/, particle_fullsizeC /*K*/, &one /*alpha*/, Sblock/*A*/, particle_fullsizeC/*ldA*/, omC + opiC*particle_fullsizeC /*B*/, orbit_fullsizeC/*ldB*/, &zero /*beta*/, tmp /*C*/, orbit_packedsizeC /*LDC*/); // target[oiR|piR,oiC|piC] += U[...] tmp[...] SERIAL_ZGEMM(CblasRowMajor, CblasNoTrans, CblasNoTrans, orbit_packedsizeR /*M*/, orbit_packedsizeC /*N*/, particle_fullsizeR /*K*/, &one /*alpha*/, omR + opiR*particle_fullsizeR/*A*/, orbit_fullsizeR/*ldA*/, tmp /*B*/, orbit_packedsizeC /*ldB*/, &one /*beta*/, a->target_packed + packedlen*packed_orbit_offsetR + packed_orbit_offsetC /*C*/, packedlen /*ldC*/); } } } } } free(tmp); free(Sblock); return NULL; } // Almost the same as ...build_modeproblem_matrix_...parallelR // --> TODO write this in a more generic way to save LoC. complex double *qpms_scatsys_build_translation_matrix_e_irrep_packed( /// Target memory with capacity for ss->fecv_size**2 elements. If NULL, new will be allocated. complex double *target_packed, const qpms_scatsys_t *ss, qpms_iri_t iri, double k, ///< Wave number to use in the translation matrix. qpms_bessel_t J ) { QPMS_UNTESTED; const size_t packedlen = ss->saecv_sizes[iri]; if (!packedlen) // THIS IS A BIT PROBLEMATIC, TODO how to deal with empty irreps? return target_packed; if (target_packed == NULL) target_packed = malloc(SQ(packedlen)*sizeof(complex double)); if (target_packed == NULL) abort(); memset(target_packed, 0, SQ(packedlen)*sizeof(complex double)); qpms_ss_pi_t opistartR = 0; pthread_mutex_t opistartR_mutex; QPMS_ENSURE_SUCCESS(pthread_mutex_init(&opistartR_mutex, NULL)); const struct qpms_scatsys_build_translation_matrix_e_irrep_packed_parallelR_thread_arg arg = {ss, &opistartR, &opistartR_mutex, iri, target_packed, k, J}; // FIXME THIS IS NOT PORTABLE: long nthreads; if (qpms_scatsystem_nthreads_override > 0) { nthreads = qpms_scatsystem_nthreads_override; QPMS_DEBUG(QPMS_DBGMSG_THREADS, "Using overriding value of %ld thread(s).", nthreads); } else { nthreads = sysconf(_SC_NPROCESSORS_ONLN); if (nthreads < 1) { QPMS_DEBUG(QPMS_DBGMSG_THREADS, "_SC_NPROCESSORS_ONLN returned %ld, using %ld thread(s) instead.", nthreads, qpms_scatsystem_nthreads_default); nthreads = qpms_scatsystem_nthreads_default; } else { QPMS_DEBUG(QPMS_DBGMSG_THREADS, "_SC_NRPOCESSORS_ONLN returned %ld.", nthreads); } } pthread_t thread_ids[nthreads]; for(long thi = 0; thi < nthreads; ++thi) QPMS_ENSURE_SUCCESS(pthread_create(thread_ids + thi, NULL, qpms_scatsys_build_translation_matrix_e_irrep_packed_parallelR_thread, (void *) &arg)); for(long thi = 0; thi < nthreads; ++thi) { void *retval; QPMS_ENSURE_SUCCESS(pthread_join(thread_ids[thi], &retval)); } QPMS_ENSURE_SUCCESS(pthread_mutex_destroy(&opistartR_mutex)); return target_packed; } complex double *qpms_scatsys_build_modeproblem_matrix_irrep_packed_parallelR( /// Target memory with capacity for ss->saecv_sizes[iri]**2 elements. If NULL, new will be allocated. complex double *target_packed, const qpms_scatsys_t *ss, qpms_iri_t iri, double k ///< Wave number to use in the translation matrix. ) { const size_t packedlen = ss->saecv_sizes[iri]; if (!packedlen) // THIS IS A BIT PROBLEMATIC, TODO how to deal with empty irreps? return target_packed; if (target_packed == NULL) target_packed = malloc(SQ(packedlen)*sizeof(complex double)); if (target_packed == NULL) abort(); memset(target_packed, 0, SQ(packedlen)*sizeof(complex double)); qpms_ss_pi_t opistartR = 0; pthread_mutex_t opistartR_mutex; QPMS_ENSURE_SUCCESS(pthread_mutex_init(&opistartR_mutex, NULL)); const struct qpms_scatsys_build_modeproblem_matrix_irrep_packed_parallelR_thread_arg arg = {ss, &opistartR, &opistartR_mutex, iri, target_packed, k}; // FIXME THIS IS NOT PORTABLE: long nthreads; if (qpms_scatsystem_nthreads_override > 0) { nthreads = qpms_scatsystem_nthreads_override; QPMS_DEBUG(QPMS_DBGMSG_THREADS, "Using overriding value of %ld thread(s).", nthreads); } else { nthreads = sysconf(_SC_NPROCESSORS_ONLN); if (nthreads < 1) { QPMS_DEBUG(QPMS_DBGMSG_THREADS, "_SC_NPROCESSORS_ONLN returned %ld, using %ld thread(s) instead.", nthreads, qpms_scatsystem_nthreads_default); nthreads = qpms_scatsystem_nthreads_default; } else { QPMS_DEBUG(QPMS_DBGMSG_THREADS, "_SC_NRPOCESSORS_ONLN returned %ld.", nthreads); } } pthread_t thread_ids[nthreads]; for(long thi = 0; thi < nthreads; ++thi) QPMS_ENSURE_SUCCESS(pthread_create(thread_ids + thi, NULL, qpms_scatsys_build_modeproblem_matrix_irrep_packed_parallelR_thread, (void *) &arg)); for(long thi = 0; thi < nthreads; ++thi) { void *retval; QPMS_ENSURE_SUCCESS(pthread_join(thread_ids[thi], &retval)); } QPMS_ENSURE_SUCCESS(pthread_mutex_destroy(&opistartR_mutex)); return target_packed; } complex double *qpms_scatsys_incident_field_vector_full( complex double *target_full, const qpms_scatsys_t *ss, qpms_incfield_t f, const void *args, bool add ) { QPMS_UNTESTED; if (!target_full) QPMS_CRASHING_CALLOC(target_full, ss->fecv_size, sizeof(complex double)); for(qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi) { complex double *ptarget = target_full + ss->fecv_pstarts[pi]; const qpms_vswf_set_spec_t *bspec = qpms_ss_bspec_pi(ss, pi); const cart3_t pos = ss->p[pi].pos; QPMS_ENSURE_SUCCESS(f(ptarget, bspec, pos, args, add)); } return target_full; } #if 0 complex double *qpms_scatsys_incident_field_vector_irrep_packed( complex double *target_full, const qpms_scatsys_t *ss, const qpms_iri_t iri, qpms_incfield_t f, const void *args, bool add) { TODO; } #endif complex double *qpms_scatsys_apply_Tmatrices_full( complex double *target_full, const complex double *inc_full, const qpms_scatsys_t *ss) { QPMS_UNTESTED; if (!target_full) QPMS_CRASHING_CALLOC(target_full, ss->fecv_size, sizeof(complex double)); for(qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi) { complex double *ptarget = target_full + ss->fecv_pstarts[pi]; const complex double *psrc = inc_full + ss->fecv_pstarts[pi]; const qpms_vswf_set_spec_t *bspec = qpms_ss_bspec_pi(ss, pi); // TODO check whether T-matrix is non-virtual after virtual t-matrices are implemented. const qpms_tmatrix_t *T = ss->tm[ss->p[pi].tmatrix_id]; qpms_apply_tmatrix(ptarget, psrc, T); } return target_full; } ccart3_t qpms_scatsys_eval_E(const qpms_scatsys_t *ss, const complex double *cvf, const cart3_t where, const complex double k) { QPMS_UNTESTED; ccart3_t res = {0,0,0}; ccart3_t res_kc = {0,0,0}; // kahan sum compensation for (qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi) { const qpms_vswf_set_spec_t *bspec = qpms_ss_bspec_pi(ss, pi); const cart3_t particle_pos = ss->p[pi].pos; const complex double *particle_cv = cvf + ss->fecv_pstarts[pi]; const csph_t kr = sph_cscale(k, cart2sph( cart3_substract(where, particle_pos))); const csphvec_t E_sph = qpms_eval_uvswf(bspec, particle_cv, kr, QPMS_HANKEL_PLUS); const ccart3_t E_cart = csphvec2ccart_csph(E_sph, kr); ckahanadd(&(res.x), &(res_kc.x), E_cart.x); ckahanadd(&(res.y), &(res_kc.y), E_cart.y); ckahanadd(&(res.z), &(res_kc.z), E_cart.z); } return res; } #if 0 ccart3_t qpms_scatsys_eval_E_irrep(const qpms_scatsys_t *ss, qpms_iri_t iri, const complex double *cvr, cart3_t where) { TODO; } #endif void qpms_ss_LU_free(qpms_ss_LU lu) { free(lu.a); free(lu.ipiv); } qpms_ss_LU qpms_scatsys_modeproblem_matrix_full_factorise(complex double *mpmatrix_full, int *target_piv, const qpms_scatsys_t *ss) { QPMS_ENSURE(mpmatrix_full, "A non-NULL pointer to the pre-calculated mode matrix is required"); if (!target_piv) QPMS_CRASHING_MALLOC(target_piv, ss->fecv_size * sizeof(int)); QPMS_ENSURE_SUCCESS(LAPACKE_zgetrf(LAPACK_ROW_MAJOR, ss->fecv_size, ss->fecv_size, mpmatrix_full, ss->fecv_size, target_piv)); qpms_ss_LU lu; lu.a = mpmatrix_full; lu.ipiv = target_piv; lu.ss = ss; lu.full = true; lu.iri = -1; return lu; } qpms_ss_LU qpms_scatsys_modeproblem_matrix_irrep_packed_factorise(complex double *mpmatrix_packed, int *target_piv, const qpms_scatsys_t *ss, qpms_iri_t iri) { QPMS_ENSURE(mpmatrix_packed, "A non-NULL pointer to the pre-calculated mode matrix is required"); size_t n = ss->saecv_sizes[iri]; if (!target_piv) QPMS_CRASHING_MALLOC(target_piv, n * sizeof(int)); QPMS_ENSURE_SUCCESS(LAPACKE_zgetrf(LAPACK_ROW_MAJOR, n, n, mpmatrix_packed, n, target_piv)); qpms_ss_LU lu; lu.a = mpmatrix_packed; lu.ipiv = target_piv; lu.ss = ss; lu.full = false; lu.iri = iri; return lu; } qpms_ss_LU qpms_scatsys_build_modeproblem_matrix_full_LU( complex double *target, int *target_piv, const qpms_scatsys_t *ss, double k){ target = qpms_scatsys_build_modeproblem_matrix_full(target, ss, k); return qpms_scatsys_modeproblem_matrix_full_factorise(target, target_piv, ss); } qpms_ss_LU qpms_scatsys_build_modeproblem_matrix_irrep_packed_LU( complex double *target, int *target_piv, const qpms_scatsys_t *ss, qpms_iri_t iri, double k){ target = qpms_scatsys_build_modeproblem_matrix_irrep_packed(target, ss, iri, k); return qpms_scatsys_modeproblem_matrix_irrep_packed_factorise(target, target_piv, ss, iri); } complex double *qpms_scatsys_scatter_solve( complex double *f, const complex double *a_inc, qpms_ss_LU lu) { const size_t n = lu.full ? lu.ss->fecv_size : lu.ss->saecv_sizes[lu.iri]; if (!f) QPMS_CRASHING_MALLOC(f, n * sizeof(complex double)); memcpy(f, a_inc, n*sizeof(complex double)); // It will be rewritten by zgetrs QPMS_ENSURE_SUCCESS(LAPACKE_zgetrs(LAPACK_ROW_MAJOR, 'N' /*trans*/, n /*n*/, 1 /*nrhs number of right hand sides*/, lu.a /*a*/, n /*lda*/, lu.ipiv /*ipiv*/, f/*b*/, 1 /*ldb; CHECKME*/)); return f; }