Merge branch 'fixprojs'
Former-commit-id: 9e2357e6cc6844360b51a55a8af984dec82167a7
This commit is contained in:
Marek Nečada
commit
3f32b21730
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@ -700,7 +700,7 @@ cdef class BaseSpec:
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if 'norm' in kwargs.keys():
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self.s.norm = kwargs['norm']
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else:
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self.s.norm = QPMS_NORMALISATION_POWER
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self.s.norm = QPMS_NORMALISATION_POWER_CS
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# set the other metadata
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cdef qpms_l_t l
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self.s.lMax_L = -1
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@ -19,9 +19,9 @@ void qpms_pr_debug_at_flf(const char *filename, unsigned int linenum,
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//void qpms_error_at_line(const char *filename, unsigned int linenum,
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// const char *fmt, ...);
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#define QPMS_CRASHING_MALLOC(pointer, size) {(pointer) = malloc(size); if(!pointer) qpms_pr_debug_at_flf(__FILE__,__LINE__,__func__, "Allocation of %zd bytes for " #pointer " failed.", (size_t) (size));}
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#define QPMS_CRASHING_MALLOC(pointer, size) {(pointer) = malloc(size); if(!pointer && (size)) qpms_pr_debug_at_flf(__FILE__,__LINE__,__func__, "Allocation of %zd bytes for " #pointer " failed.", (size_t) (size));}
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#define QPMS_CRASHING_REALLOC(pointer, size) {(pointer) = realloc(pointer, size); if(!pointer) qpms_pr_debug_at_flf(__FILE__,__LINE__,__func__, "Rellocation of %zd bytes for " #pointer " failed.", (size_t) (size));}
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#define QPMS_CRASHING_REALLOC(pointer, size) {(pointer) = realloc(pointer, size); if(!pointer && (size)) qpms_pr_debug_at_flf(__FILE__,__LINE__,__func__, "Rellocation of %zd bytes for " #pointer " failed.", (size_t) (size));}
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#define QPMS_WTF qpms_pr_error_at_flf(__FILE__,__LINE__,__func__,"Unexpected error.")
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@ -561,6 +561,10 @@ qpms_scatsys_t *qpms_scatsys_apply_symmetry(const qpms_scatsys_t *orig, const qp
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current_orbit[0] = pi;
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ot_current.size = 1;
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ot_current.tmatrices[0] = ss->p[pi].tmatrix_id;
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#ifdef DUMP_PARTICLE_POSITIONS
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cart3_t pos = ss->p[pi].pos;
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fprintf(stderr, "An orbit [%.4g, %.4g, %.4g] => ", pos.x, pos.y, pos.z);
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#endif
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}
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for (qpms_gmi_t gmi = 0; gmi < sym->order; ++gmi) {
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@ -583,6 +587,10 @@ qpms_scatsys_t *qpms_scatsys_apply_symmetry(const qpms_scatsys_t *orig, const qp
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qpms_particle_tid_t newparticle = {newpoint, new_tmi};
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ss->p[ss->p_count] = newparticle;
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++(ss->p_count);
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#ifdef DUMP_PARTICLE_POSITIONS
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if(new_orbit)
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fprintf(stderr, "[%.4g, %.4g, %.4g] ", newpoint.x, newpoint.y, newpoint.z);
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#endif
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}
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ss->p_sym_map[gmi + pi * sym->order] = pj;
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@ -600,6 +608,9 @@ qpms_scatsys_t *qpms_scatsys_apply_symmetry(const qpms_scatsys_t *orig, const qp
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}
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}
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if (new_orbit) { // Now compare if the new orbit corresponds to some of the existing types.
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#ifdef DUMP_PARTICLE_POSITIONS
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fputc('\n', stderr);
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#endif
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qpms_ss_oti_t oti;
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for(oti = 0; oti < ss->orbit_type_count; ++oti)
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if (orbit_types_equal(&ot_current, &(ss->orbit_types[oti]))) break; // HIT, orbit type already exists
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@ -719,7 +730,7 @@ complex double *qpms_orbit_action_matrix(complex double *target,
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const qpms_gmi_t Row = ot->action[sym->order * Col + g];
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for(size_t row = 0; row < bspec->n; ++row)
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for(size_t col = 0; col < bspec->n; ++col)
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target[n*n*N*Row + n*Col + n*N*row + col] = tmp[row][col]; //CHECKCONJ
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target[n*n*N*Row + n*Col + n*N*row + col] = conj(tmp[row][col]); //CHECKCONJ
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}
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#ifdef DUMP_ACTIONMATRIX
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fprintf(stderr,"%d: %s\n",
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@ -855,6 +866,119 @@ complex double *qpms_orbit_irrep_basis(size_t *basis_size,
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return target;
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}
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complex double *qpms_scatsys_irrep_transform_matrix(complex double *U,
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const qpms_scatsys_t *ss, qpms_iri_t iri) {
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const size_t packedlen = ss->saecv_sizes[iri];
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const size_t full_len = ss->fecv_size;
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if (U == NULL)
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QPMS_CRASHING_MALLOC(U,full_len * packedlen * sizeof(complex double));
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memset(U, 0, full_len * packedlen * sizeof(complex double));
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size_t fullvec_offset = 0;
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for(qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi) {
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const qpms_ss_oti_t oti = ss->p_orbitinfo[pi].t;
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const qpms_ss_orbit_type_t *const ot = ss->orbit_types + oti;
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const qpms_ss_osn_t osn = ss->p_orbitinfo[pi].osn;
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const qpms_ss_orbit_pi_t opi = ss->p_orbitinfo[pi].p;
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// This is where the particle's orbit starts in the "packed" vector:
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const size_t packed_orbit_offset = ss->saecv_ot_offsets[iri*ss->orbit_type_count + oti]
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+ osn * ot->irbase_sizes[iri];
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// Orbit coeff vector's full size:
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const size_t orbit_fullsize = ot->size * ot->bspecn;
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const size_t particle_fullsize = ot->bspecn;
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const size_t orbit_packedsize = ot->irbase_sizes[iri];
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// This is the orbit-level matrix projecting the whole orbit onto the irrep.
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const complex double *om = ot->irbases + ot->irbase_offsets[iri];
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for (size_t prow = 0; prow < orbit_packedsize; ++prow)
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for (size_t pcol = 0; pcol < ot->bspecn; ++pcol)
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U[full_len * (packed_orbit_offset + prow) + (fullvec_offset + pcol)]
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= om[orbit_fullsize * prow + (opi * ot->bspecn + pcol)];
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fullvec_offset += ot->bspecn;
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}
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return U;
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}
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complex double *qpms_scatsys_irrep_pack_matrix_stupid(complex double *target_packed,
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const complex double *orig_full, const qpms_scatsys_t *ss,
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qpms_iri_t iri){
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const size_t packedlen = ss->saecv_sizes[iri];
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if (!packedlen) // THIS IS A BIT PROBLEMATIC, TODO how to deal with empty irreps?
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return target_packed;
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const size_t full_len = ss->fecv_size;
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if (target_packed == NULL)
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target_packed = malloc(SQ(packedlen)*sizeof(complex double));
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if (target_packed == NULL) abort();
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memset(target_packed, 0, SQ(packedlen)*sizeof(complex double));
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// Workspace for the intermediate matrix
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complex double *tmp;
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QPMS_CRASHING_MALLOC(tmp, full_len * packedlen * sizeof(complex double));
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complex double *U = qpms_scatsys_irrep_transform_matrix(NULL, ss, iri);
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const complex double one = 1, zero = 0;
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// tmp = F U*
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cblas_zgemm(
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CblasRowMajor, CblasNoTrans, CblasConjTrans,
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full_len /*M*/, packedlen /*N*/, full_len /*K*/,
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&one /*alpha*/, orig_full/*A*/, full_len/*ldA*/,
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U /*B*/, full_len/*ldB*/,
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&zero /*beta*/, tmp /*C*/, packedlen /*LDC*/);
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// target = U tmp
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cblas_zgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans,
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packedlen /*M*/, packedlen /*N*/, full_len /*K*/,
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&one /*alpha*/, U/*A*/, full_len/*ldA*/,
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tmp /*B*/, packedlen /*ldB*/, &zero /*beta*/,
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target_packed /*C*/, packedlen /*ldC*/);
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free(tmp);
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free(U);
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return target_packed;
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}
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/// Transforms a big "packed" matrix into the full basis (trivial implementation).
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complex double *qpms_scatsys_irrep_unpack_matrix_stupid(complex double *target_full,
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const complex double *orig_packed, const qpms_scatsys_t *ss,
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qpms_iri_t iri, bool add){
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const size_t packedlen = ss->saecv_sizes[iri];
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const size_t full_len = ss->fecv_size;
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if (target_full == NULL)
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target_full = malloc(SQ(full_len)*sizeof(complex double));
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if (target_full == NULL) abort();
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if(!add) memset(target_full, 0, SQ(full_len)*sizeof(complex double));
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if(!packedlen) return target_full; // Empty irrep, do nothing.
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// Workspace for the intermediate matrix result
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complex double *tmp;
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QPMS_CRASHING_MALLOC(tmp, full_len * packedlen * sizeof(complex double));
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complex double *U = qpms_scatsys_irrep_transform_matrix(NULL, ss, iri);
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const complex double one = 1, zero = 0;
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// tmp = P U
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cblas_zgemm(
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CblasRowMajor, CblasNoTrans, CblasNoTrans,
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packedlen /*M*/, full_len /*N*/, packedlen /*K*/,
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&one /*alpha*/, orig_packed/*A*/, packedlen/*ldA*/,
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U /*B*/, full_len/*ldB*/,
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&zero /*beta*/, tmp /*C*/, full_len /*LDC*/);
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// target += U* tmp
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cblas_zgemm(CblasRowMajor, CblasConjTrans, CblasNoTrans,
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full_len /*M*/, full_len /*N*/, packedlen /*K*/,
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&one /*alpha*/, U/*A*/, full_len/*ldA*/,
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tmp /*B*/, full_len /*ldB*/, &one /*beta*/,
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target_full /*C*/, full_len /*ldC*/);
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free(tmp);
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free(U);
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return target_full;
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}
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complex double *qpms_scatsys_irrep_pack_matrix(complex double *target_packed,
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const complex double *orig_full, const qpms_scatsys_t *ss,
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qpms_iri_t iri){
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@ -929,13 +1053,14 @@ complex double *qpms_scatsys_irrep_pack_matrix(complex double *target_packed,
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}
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fullvec_offsetC += otC->bspecn;
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}
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fullvec_offsetR += otR->bspecn;
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}
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fullvec_offsetR += otR->bspecn;
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}
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free(tmp);
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return target_packed;
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}
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/// Transforms a big "packed" matrix into the full basis.
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/** TODO doc */
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complex double *qpms_scatsys_irrep_unpack_matrix(complex double *target_full,
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@ -426,6 +426,26 @@ qpms_scatsys_t *qpms_scatsys_apply_symmetry(const qpms_scatsys_t *orig, const st
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/// Destroys the result of qpms_scatsys_apply_symmetry or qpms_scatsys_load.
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void qpms_scatsys_free(qpms_scatsys_t *s);
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/// Creates a "full" transformation matrix U that takes a full vector and projects it onto an symmetry adapted basis.
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/** Mostly as a reference and a debugging tool, as multiplicating these big matrices would be inefficient.
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*
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* TODO doc about shape etc.
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*/
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complex double *qpms_scatsys_irrep_transform_matrix(complex double *target_U,
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const qpms_scatsys_t *ss, qpms_iri_t iri);
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/// Projects a "big" matrix onto an irrep (slow reference implementation).
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/** TODO doc */
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complex double *qpms_scatsys_irrep_pack_matrix_stupid(complex double *target_packed,
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const complex double *orig_full, const qpms_scatsys_t *ss,
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qpms_iri_t iri);
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/// Transforms a big "packed" matrix into the full basis (slow reference implementation).
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/** TODO doc */
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complex double *qpms_scatsys_irrep_unpack_matrix_stupid(complex double *target_full,
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const complex double *orig_packed, const qpms_scatsys_t *ss,
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qpms_iri_t iri, bool add);
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/// Projects a "big" matrix onto an irrep.
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/** TODO doc */
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complex double *qpms_scatsys_irrep_pack_matrix(complex double *target_packed,
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@ -53,7 +53,7 @@ class SVWFPointGroupInfo: # only for point groups, coz in svwf_rep() I use I_tyt
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self.svwf_rep_gen_func = svwf_rep_gen_func
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self.irreps = dict()
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for irrepname, irrepgens in irrepgens_dict.items():
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is1d = isinstance(irrepgens[0], int)
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is1d = isinstance(irrepgens[0], (int,float,complex))
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irrepdim = 1 if is1d else irrepgens[0].shape[0]
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self.irreps[irrepname] = generate_grouprep(self.permgroup,
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1 if is1d else np.eye(irrepdim),
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@ -495,6 +495,24 @@ point_group_info = { # representation info of some useful point groups
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qpms.IRot3.identity(),
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)
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),
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'C2' : SVWFPointGroupInfo('C2',
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# permutation group generators
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(Permutation(0,1), # 180 deg rotation around z axis
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),
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# dictionary with irrep generators
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{
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# Bradley, Cracknell p. 57;
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'A': (1,),
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'B': (-1,),
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},
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# function that generates a tuple with svwf representation generators
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lambda lMax : (qpms.zrotN_tyty(2, lMax),),
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# quaternion rep generators
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rep3d_gens = (
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qpms.IRot3.zrotN(2),
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)
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),
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'C2v' : SVWFPointGroupInfo('C2v',
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# permutation group generators
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(Permutation(0,1, size=4)(2,3), # x -> - x mirror operation (i.e. yz mirror plane)
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@ -546,6 +564,24 @@ point_group_info = { # representation info of some useful point groups
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qpms.IRot3.zflip(),
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)
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),
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'C4' : SVWFPointGroupInfo('C4',
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# permutation group generators
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(Permutation(0,1,2,3, size=4),), #C4 rotation
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# dictionary with irrep generators
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{
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# Bradley, Cracknell p. 58
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'A': (1,),
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'B': (-1,),
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'1E': (-1j,),
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'2E': (1j,),
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},
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# function that generates a tuple with svwf representation generators
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lambda lMax : (qpms.zrotN_tyty(4, lMax), ),
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# quaternion rep generators
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rep3d_gens = (
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qpms.IRot3.zrotN(4),
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)
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),
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'C4v' : SVWFPointGroupInfo('C4v',
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# permutation group generators
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(Permutation(0,1,2,3, size=4), #C4 rotation
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@ -621,4 +657,41 @@ point_group_info = { # representation info of some useful point groups
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qpms.IRot3.zflip(),
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)
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),
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'x_and_z_flip': SVWFPointGroupInfo(
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'x_and_z_flip',
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(
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Permutation(0,1, size=4), # x -> -x mirror op
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Permutation(2,3, size=4), # z -> -z mirror op
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),
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{
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"P'": (1, 1),
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"R'": (-1, 1),
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"P''": (-1,-1),
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"R''": (1, -1),
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},
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lambda lMax : (qpms.xflip_tyty(lMax), qpms.zflip_tyty(lMax)),
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rep3d_gens = (
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qpms.IRot3.xflip(),
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qpms.IRot3.zflip(),
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)
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),
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'y_and_z_flip': SVWFPointGroupInfo(
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'y_and_z_flip',
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(
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Permutation(0,1, size=4), # y -> -y mirror op
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Permutation(2,3, size=4), # z -> -z mirror op
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),
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{
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"P'": (1, 1),
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"R'": (-1, 1),
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"P''": (-1,-1),
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"R''": (1, -1),
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},
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lambda lMax : (qpms.yflip_tyty(lMax), qpms.zflip_tyty(lMax)),
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rep3d_gens = (
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qpms.IRot3.yflip(),
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qpms.IRot3.zflip(),
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)
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),
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}
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|
|
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@ -33,9 +33,9 @@ qpms_errno_t qpms_read_scuff_tmatrix(
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if (!(freqs && n && tmdata))
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qpms_pr_error_at_flf(__FILE__, __LINE__, __func__,
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"freqs, n, and tmdata are mandatory arguments and must not be NULL.");
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if (bs->norm != QPMS_NORMALISATION_POWER) // CHECKME CORRECT?
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if (bs->norm != QPMS_NORMALISATION_POWER_CS) // CHECKME CORRECT?
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qpms_pr_error_at_flf(__FILE__, __LINE__, __func__,
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"Not implemented; only QPMS_NORMALISATION_POWER (CHECKME)"
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"Not implemented; only QPMS_NORMALISATION_POWER_CS (CHECKME)"
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" norm supported right now.");
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int n_alloc = 128; // First chunk to allocate
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*n = 0;
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|
|
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@ -229,8 +229,14 @@ complex double qpms_trans_single_A(qpms_normalisation_t norm,
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#elif defined AN3
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* ipow (nu - n)
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#endif
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#ifdef AM1
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* ipow(-m+mu)
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#endif //NNU
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#ifdef AM2
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* min1pow(-m+mu)
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#endif //NNU
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#ifdef AM3
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* ipow(m-mu)
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#endif //NNU
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;
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return presum * sum;
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@ -409,8 +415,14 @@ complex double qpms_trans_single_B(qpms_normalisation_t norm,
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#elif defined AN3
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* ipow (nu - n)
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#endif
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#ifdef AM1
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* ipow(-m+mu)
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#endif //NNU
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#ifdef AM2
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* min1pow(-m+mu)
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#endif //NNU
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#ifdef AM3
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* ipow(m-mu)
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#endif //NNU
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;
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|
|
@ -559,8 +571,14 @@ static void qpms_trans_calculator_multipliers_A_general(
|
|||
#elif defined AN3
|
||||
* ipow (nu - n)
|
||||
#endif
|
||||
#ifdef AM1
|
||||
* ipow(-m+mu)
|
||||
#endif //NNU
|
||||
#ifdef AM2
|
||||
* min1pow(-m+mu)
|
||||
#endif //NNU
|
||||
#ifdef AM3
|
||||
* ipow(m-mu)
|
||||
#endif //NNU
|
||||
;
|
||||
// FIXME I might not need complex here
|
||||
|
|
@ -615,9 +633,15 @@ void qpms_trans_calculator_multipliers_B_general(
|
|||
#elif defined BN3
|
||||
* ipow (nu - n)
|
||||
#endif
|
||||
#ifdef BM1
|
||||
* ipow(-m+mu)
|
||||
#endif
|
||||
#ifdef BM2
|
||||
* min1pow(-m+mu)
|
||||
#endif
|
||||
#ifdef BM3
|
||||
* ipow(m-mu)
|
||||
#endif
|
||||
#ifdef BF1
|
||||
* I
|
||||
#elif defined BF2
|
||||
|
|
|
|||
|
|
@ -152,8 +152,8 @@ static inline cart3_t qpms_quat_rot_cart3(qpms_quat_t q, const cart3_t v) {
|
|||
//const qpms_quat_t qc = qpms_quat_normalise(qpms_quat_pow(q, -1)); // implementation of _pow wrong!
|
||||
const qpms_quat_t qc = qpms_quat_conj(q);
|
||||
const qpms_quat_t vv = qpms_quat_from_cart3(v);
|
||||
return qpms_quat_to_cart3(qpms_quat_mult(qc,
|
||||
qpms_quat_mult(vv, q)));
|
||||
return qpms_quat_to_cart3(qpms_quat_mult(q,
|
||||
qpms_quat_mult(vv, qc)));
|
||||
}
|
||||
|
||||
/// Wigner D matrix element from a rotator quaternion for integer \a l.
|
||||
|
|
|
|||
5
setup.py
5
setup.py
|
|
@ -31,11 +31,14 @@ qpms_c = Extension('qpms_c',
|
|||
'qpms/error.c'],
|
||||
extra_compile_args=['-std=c99','-ggdb', '-O0',
|
||||
'-DQPMS_COMPILE_PYTHON_EXTENSIONS', # this is required
|
||||
#'-DAN2',
|
||||
#'-DBN2',
|
||||
#'-DQPMS_USE_OMP',
|
||||
'-DDISABLE_NDEBUG', # uncomment to enable assertions in the modules
|
||||
#'-fopenmp',
|
||||
],
|
||||
libraries=['gsl', 'lapacke', 'blas', 'gslcblas', #'omp'
|
||||
libraries=['gsl', 'lapacke', 'cblas_LINUX', 'blas_LINUX',
|
||||
'gslcblas', #'omp'
|
||||
# TODO resolve the problem with openblas (missing gotoblas symbol) and preferable use other blas library
|
||||
],
|
||||
runtime_library_dirs=os.environ['LD_LIBRARY_PATH'].split(':') if 'LD_LIBRARY_PATH' in os.environ else []
|
||||
|
|
|
|||
|
|
@ -0,0 +1,4 @@
|
|||
c99 -g -DDUMP_ORBIT_ACTION -DDUMP_PROJECTORMATRIX -DDUMP_ACTIONMATRIX -I.. sss1.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
|
||||
|
||||
|
||||
LD_LIBRARY_PATH=$HOME/repo/CBLAS/lib/ LDFLAGS=-L../CBLAS/lib/ python3 setup.py install --user
|
||||
|
|
@ -2,7 +2,8 @@
|
|||
from qpms.symmetries import point_group_info
|
||||
|
||||
codestring = "#include <qpms/groups.h>\n"
|
||||
for name, info in point_group_info.items():
|
||||
for name in sorted(point_group_info.keys()):
|
||||
info = point_group_info[name]
|
||||
codestring += 'const qpms_finite_group_t QPMS_FINITE_GROUP_%s = ' %name
|
||||
codestring += info.generate_c_source()
|
||||
codestring += ";\n\n"
|
||||
|
|
|
|||
|
|
@ -3,14 +3,18 @@
|
|||
|
||||
int main() {
|
||||
cart3_t v = {1, 2, 3};
|
||||
qpms_quat4d_t q4[4] = {
|
||||
qpms_quat4d_t q4[8] = {
|
||||
{1, 0, 0, 0},
|
||||
{0, 1, 0, 0},
|
||||
{0, 0, 1, 0},
|
||||
{0, 0, 0, 1},
|
||||
{-1, 0, 0, 0},
|
||||
{0, -1, 0, 0},
|
||||
{0, 0, -1, 0},
|
||||
{0, 0, 0, -1},
|
||||
};
|
||||
printf("original: (%g, %g, %g)\n", v.x, v.y, v.z);
|
||||
for(int i = 0; i < 4; ++i) {
|
||||
for(int i = 0; i < 8; ++i) {
|
||||
for (int det = -1; det < 2; det += 2) {
|
||||
const qpms_quat4d_t qr = q4[i];
|
||||
const qpms_quat_t qc = qpms_quat_2c_from_4d(qr);
|
||||
|
|
|
|||
|
|
@ -2,6 +2,8 @@ from qpms import Particle, CTMatrix, BaseSpec, FinitePointGroup, ScatteringSyste
|
|||
from qpms.symmetries import point_group_info
|
||||
import numpy as np
|
||||
|
||||
np.random.seed(444)
|
||||
|
||||
sym = FinitePointGroup(point_group_info['D3h'])
|
||||
bspec2 = BaseSpec(lMax=2)
|
||||
bspec1 = BaseSpec(lMax=1)
|
||||
|
|
|
|||
|
|
@ -35,20 +35,27 @@ int main()
|
|||
for(qpms_l_t l = 1; l <= 1; ++l)
|
||||
for (qpms_m_t m = -l; m <= l; ++m)
|
||||
qpms_vswf_set_spec_append(b1, qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, m, l));
|
||||
for(qpms_l_t l = 1; l <= 2; ++l)
|
||||
for(qpms_l_t l = 1; l <= 1; ++l)
|
||||
for (qpms_m_t m = -l; m <= l; ++m)
|
||||
qpms_vswf_set_spec_append(b2, qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, m, l));
|
||||
#endif
|
||||
qpms_tmatrix_t *t1 = qpms_tmatrix_init(b1);
|
||||
qpms_tmatrix_t *t2 = qpms_tmatrix_init(b2);
|
||||
|
||||
#if 0
|
||||
// Random diagonal T-matrices
|
||||
for(size_t i = 0; i < b1->n; ++i)
|
||||
t1->m[i + i*b1->n] = uniform_random(-1,1) + I*uniform_random(-1,1);
|
||||
for(size_t i = 0; i < b2->n; ++i)
|
||||
t2->m[i + i*b2->n] = uniform_random(-1,1) + I*uniform_random(-1,1);
|
||||
#else
|
||||
for(size_t i = 0; i < b1->n; ++i)
|
||||
t1->m[i + i*b1->n] = 1;
|
||||
for(size_t i = 0; i < b2->n; ++i)
|
||||
t2->m[i + i*b2->n] = 1;
|
||||
#endif
|
||||
|
||||
const cart3_t pp1 = {1, 2, 0}, pp2 = {1, 2, 3}, pp3 = {0.1, 2, 0};
|
||||
const cart3_t pp1 = {0, 0, 1}, pp2 = {0,0, 2}, pp3 = {0,0 , 0};
|
||||
qpms_tmatrix_t * tmlist[] = {t1, t2};
|
||||
qpms_particle_tid_t plist[] = {{pp1, 0}, {pp2, 0}, {pp3, 1}};
|
||||
|
||||
|
|
@ -58,7 +65,7 @@ int main()
|
|||
protoss.p = plist;
|
||||
protoss.p_count=3;
|
||||
|
||||
qpms_scatsys_t *ss = qpms_scatsys_apply_symmetry(&protoss, D4h);
|
||||
qpms_scatsys_t *ss = qpms_scatsys_apply_symmetry(&protoss, D3h);
|
||||
|
||||
printf("p_count: %d, tm_count: %d, nirreps: %d, orbit_type_count: %d\n",
|
||||
(int)ss->p_count, (int)ss->tm_count, (int)ss->sym->nirreps,
|
||||
|
|
|
|||
|
|
@ -0,0 +1,105 @@
|
|||
// c99 -g -I.. ss_syms_packs.c staticgroups.c ../qpms/scatsystem.c ../qpms/vswf.c ../qpms/error.c ../qpms/translations.c ../qpms/symmetries.c ../qpms/legendre.c ../qpms/gaunt.c ../qpms/wigner.c -lm -lgsl -lblas -llapacke
|
||||
typedef int qpms_gmi_t;// There is something wrong in the includes, apparently.
|
||||
#include <qpms/qpms_types.h>
|
||||
#include <qpms/scatsystem.h>
|
||||
#include <stdlib.h>
|
||||
#include <qpms/vswf.h>
|
||||
#include <qpms/indexing.h>
|
||||
#include <stdio.h>
|
||||
#include "staticgroups.h"
|
||||
|
||||
const qpms_finite_group_t *D3h = &QPMS_FINITE_GROUP_D3h;
|
||||
const qpms_finite_group_t *C4v = &QPMS_FINITE_GROUP_C4v;
|
||||
const qpms_finite_group_t *TRIVG = &QPMS_FINITE_GROUP_trivial_g;
|
||||
const qpms_finite_group_t *C2v = &QPMS_FINITE_GROUP_C2v;
|
||||
const qpms_finite_group_t *D2h = &QPMS_FINITE_GROUP_D2h;
|
||||
const qpms_finite_group_t *D4h = &QPMS_FINITE_GROUP_D4h;
|
||||
|
||||
double uniform_random(double min, double max) {
|
||||
double random_value = min + (max-min)*(double)rand()/RAND_MAX;
|
||||
return random_value;
|
||||
}
|
||||
|
||||
int main()
|
||||
{
|
||||
srand(666);
|
||||
#if 0
|
||||
qpms_vswf_set_spec_t
|
||||
*b1 = qpms_vswf_set_spec_from_lMax(1,QPMS_NORMALISATION_POWER_CS),
|
||||
*b2 = qpms_vswf_set_spec_from_lMax(2,QPMS_NORMALISATION_POWER_CS);
|
||||
#else
|
||||
// Only electric waves
|
||||
qpms_vswf_set_spec_t *b1 = qpms_vswf_set_spec_init(),
|
||||
*b2 = qpms_vswf_set_spec_init();
|
||||
b1->norm = b2-> norm = QPMS_NORMALISATION_POWER_CS;
|
||||
for(qpms_l_t l = 1; l <= 1; ++l)
|
||||
for (qpms_m_t m = -l; m <= l; ++m)
|
||||
qpms_vswf_set_spec_append(b1, qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, m, l));
|
||||
for(qpms_l_t l = 1; l <= 1; ++l)
|
||||
for (qpms_m_t m = -l; m <= l; ++m)
|
||||
qpms_vswf_set_spec_append(b2, qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, m, l));
|
||||
#endif
|
||||
qpms_tmatrix_t *t1 = qpms_tmatrix_init(b1);
|
||||
qpms_tmatrix_t *t2 = qpms_tmatrix_init(b2);
|
||||
|
||||
#if 0
|
||||
// Random diagonal T-matrices
|
||||
for(size_t i = 0; i < b1->n; ++i)
|
||||
t1->m[i + i*b1->n] = uniform_random(-1,1) + I*uniform_random(-1,1);
|
||||
for(size_t i = 0; i < b2->n; ++i)
|
||||
t2->m[i + i*b2->n] = uniform_random(-1,1) + I*uniform_random(-1,1);
|
||||
#else
|
||||
for(size_t i = 0; i < b1->n; ++i)
|
||||
t1->m[i + i*b1->n] = 1;
|
||||
for(size_t i = 0; i < b2->n; ++i)
|
||||
t2->m[i + i*b2->n] = 1;
|
||||
#endif
|
||||
|
||||
const cart3_t pp1 = {1, 1, 0};
|
||||
qpms_tmatrix_t * tmlist[] = {t1, t2};
|
||||
qpms_particle_tid_t plist[] = {{pp1, 0}};
|
||||
|
||||
qpms_scatsys_t protoss;
|
||||
protoss.tm = tmlist;
|
||||
protoss.tm_count=2;
|
||||
protoss.p = plist;
|
||||
protoss.p_count=1;
|
||||
|
||||
qpms_scatsys_t *ss = qpms_scatsys_apply_symmetry(&protoss, D2h);
|
||||
|
||||
printf("p_count: %d, tm_count: %d, nirreps: %d, orbit_type_count: %d\n",
|
||||
(int)ss->p_count, (int)ss->tm_count, (int)ss->sym->nirreps,
|
||||
(int)ss->orbit_type_count);
|
||||
|
||||
const double k = 1.7;
|
||||
|
||||
complex double *S_full = qpms_scatsys_build_translation_matrix_full(
|
||||
NULL, ss, k);
|
||||
complex double *S_packed[ss->sym->nirreps];
|
||||
for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri)
|
||||
S_packed[iri] = qpms_scatsys_irrep_pack_matrix(NULL,
|
||||
S_full, ss, iri);
|
||||
|
||||
complex double *S_recfull = qpms_scatsys_irrep_unpack_matrix(NULL,
|
||||
S_packed[0], ss, 0, false);
|
||||
for (qpms_iri_t iri = 1; iri < ss->sym->nirreps; ++iri)
|
||||
qpms_scatsys_irrep_unpack_matrix(S_recfull, S_packed[iri],
|
||||
ss, iri, true);
|
||||
|
||||
double maxerr = 0;
|
||||
for (size_t i = 0; i < ss->fecv_size; ++i) {
|
||||
double err = cabs(S_full[i] - S_recfull[i]);
|
||||
maxerr = (err > maxerr) ? err : maxerr;
|
||||
}
|
||||
|
||||
printf("maxerr: %lg\n", maxerr);
|
||||
|
||||
for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri) free(S_packed[iri]);
|
||||
free(S_full);
|
||||
qpms_scatsys_free(ss);
|
||||
qpms_tmatrix_free(t1);
|
||||
qpms_tmatrix_free(t2);
|
||||
qpms_vswf_set_spec_free(b1);
|
||||
qpms_vswf_set_spec_free(b2);
|
||||
return 0;
|
||||
}
|
||||
|
|
@ -0,0 +1,180 @@
|
|||
// 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
|
||||
typedef int qpms_gmi_t;// There is something wrong in the includes, apparently.
|
||||
#include <qpms/qpms_types.h>
|
||||
#include <qpms/scatsystem.h>
|
||||
#include <stdlib.h>
|
||||
#include <qpms/vswf.h>
|
||||
#include <qpms/indexing.h>
|
||||
#include <stdio.h>
|
||||
#include "staticgroups.h"
|
||||
|
||||
const qpms_finite_group_t *D3h = &QPMS_FINITE_GROUP_D3h;
|
||||
const qpms_finite_group_t *C4v = &QPMS_FINITE_GROUP_C4v;
|
||||
const qpms_finite_group_t *TRIVG = &QPMS_FINITE_GROUP_trivial_g;
|
||||
const qpms_finite_group_t *C2v = &QPMS_FINITE_GROUP_C2v;
|
||||
const qpms_finite_group_t *C2 = &QPMS_FINITE_GROUP_C2;
|
||||
const qpms_finite_group_t *C4 = &QPMS_FINITE_GROUP_C4;
|
||||
const qpms_finite_group_t *D2h = &QPMS_FINITE_GROUP_D2h;
|
||||
const qpms_finite_group_t *D4h = &QPMS_FINITE_GROUP_D4h;
|
||||
const qpms_finite_group_t *x_and_z_flip = &QPMS_FINITE_GROUP_x_and_z_flip;
|
||||
const qpms_finite_group_t *y_and_z_flip = &QPMS_FINITE_GROUP_y_and_z_flip;
|
||||
|
||||
#ifndef DAGRUP
|
||||
#define DAGRUP D4h
|
||||
#endif
|
||||
|
||||
double uniform_random(double min, double max) {
|
||||
double random_value = min + (max-min)*(double)rand()/RAND_MAX;
|
||||
return random_value;
|
||||
}
|
||||
|
||||
int main()
|
||||
{
|
||||
srand(666);
|
||||
#if 0
|
||||
qpms_vswf_set_spec_t
|
||||
*b1 = qpms_vswf_set_spec_from_lMax(1,QPMS_NORMALISATION_POWER_CS),
|
||||
*b2 = qpms_vswf_set_spec_from_lMax(2,QPMS_NORMALISATION_POWER_CS);
|
||||
#else
|
||||
// Only electric waves
|
||||
qpms_vswf_set_spec_t *b1 = qpms_vswf_set_spec_init(),
|
||||
*b2 = qpms_vswf_set_spec_init();
|
||||
b1->norm = b2-> norm = QPMS_NORMALISATION_POWER_CS;
|
||||
for(qpms_l_t l = 1; l <= 1; ++l)
|
||||
for (qpms_m_t m = -0l; m <= l; m += 2)
|
||||
qpms_vswf_set_spec_append(b1, qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, m, l));
|
||||
for(qpms_l_t l = 1; l <= 1; ++l)
|
||||
for (qpms_m_t m = -0l; m <= l; m += 2)
|
||||
qpms_vswf_set_spec_append(b2, qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, m, l));
|
||||
#endif
|
||||
qpms_tmatrix_t *t1 = qpms_tmatrix_init(b1);
|
||||
qpms_tmatrix_t *t2 = qpms_tmatrix_init(b2);
|
||||
|
||||
#if 0
|
||||
// Random diagonal T-matrices
|
||||
for(size_t i = 0; i < b1->n; ++i)
|
||||
t1->m[i + i*b1->n] = uniform_random(-1,1) + I*uniform_random(-1,1);
|
||||
for(size_t i = 0; i < b2->n; ++i)
|
||||
t2->m[i + i*b2->n] = uniform_random(-1,1) + I*uniform_random(-1,1);
|
||||
#else
|
||||
for(size_t i = 0; i < b1->n; ++i)
|
||||
t1->m[i + i*b1->n] = 1;
|
||||
for(size_t i = 0; i < b2->n; ++i)
|
||||
t2->m[i + i*b2->n] = 1;
|
||||
#endif
|
||||
|
||||
#ifdef YLINE
|
||||
const cart3_t pp1 = {0, 1.1, 0};
|
||||
const cart3_t pp2 = {0, 1.4, 0};
|
||||
#elif defined XLINE
|
||||
const cart3_t pp1 = {1.1, 0, 0};
|
||||
const cart3_t pp2 = {1.4, 0, 0};
|
||||
#elif defined ZLINE
|
||||
const cart3_t pp1 = {0, 0, 1.1};
|
||||
const cart3_t pp2 = {0, 0, 1.4};
|
||||
#else
|
||||
const cart3_t pp1 = {1.1, 1, 0};
|
||||
const cart3_t pp2 = {0, 1.4, 0};
|
||||
#endif
|
||||
const cart3_t pp3 = {0, 0, 1};
|
||||
qpms_tmatrix_t * tmlist[] = {t1, t2};
|
||||
qpms_particle_tid_t plist[] = {{pp1,1}, {pp2, 0}, {pp3, 1},
|
||||
};
|
||||
|
||||
qpms_scatsys_t protoss;
|
||||
protoss.tm = tmlist;
|
||||
protoss.tm_count=sizeof(tmlist)/sizeof(qpms_tmatrix_t *);
|
||||
protoss.p = plist;
|
||||
protoss.p_count=sizeof(plist)/sizeof(qpms_particle_tid_t);
|
||||
|
||||
qpms_scatsys_t *ss = qpms_scatsys_apply_symmetry(&protoss, DAGRUP);
|
||||
|
||||
printf("p_count: %d, tm_count: %d, nirreps: %d, orbit_type_count: %d\n",
|
||||
(int)ss->p_count, (int)ss->tm_count, (int)ss->sym->nirreps,
|
||||
(int)ss->orbit_type_count);
|
||||
|
||||
const double k = 1.7;
|
||||
|
||||
complex double *S_full = qpms_scatsys_build_translation_matrix_full(
|
||||
NULL, ss, k);
|
||||
{
|
||||
const size_t full_len = ss->fecv_size;
|
||||
size_t fullvec_offset_dest = 0;
|
||||
for (qpms_ss_pi_t pdest = 0; pdest < ss->p_count; pdest++) {
|
||||
size_t fullvec_offset_src = 0;
|
||||
const size_t bspecn_dest = ss->tm[ss->p[pdest].tmatrix_id]->spec->n;
|
||||
for (qpms_ss_pi_t psrc = 0; psrc < ss->p_count; psrc++) {
|
||||
const size_t bspecn_src = ss->tm[ss->p[psrc].tmatrix_id]->spec->n;
|
||||
fprintf(stderr, "Translation matrix element %d<-%d; (%g %g %g)<-(%g %g %g):\n",
|
||||
(int)pdest, (int)psrc, ss->p[pdest].pos.x, ss->p[pdest].pos.y, ss->p[pdest].pos.z,
|
||||
ss->p[psrc].pos.x, ss->p[psrc].pos.y, ss->p[psrc].pos.z);
|
||||
|
||||
for(size_t row = 0; row < bspecn_dest; ++row) {
|
||||
for(size_t col = 0; col < bspecn_src; ++col)
|
||||
fprintf(stderr, "%+2.3f%+2.3fj ", creal(S_full[full_len * (fullvec_offset_dest+row) + fullvec_offset_src+col]),
|
||||
cimag(S_full[full_len * (fullvec_offset_dest+row) + fullvec_offset_src+col]));
|
||||
fputc('\n', stderr);
|
||||
}
|
||||
fullvec_offset_src += bspecn_src;
|
||||
}
|
||||
fullvec_offset_dest += bspecn_dest;
|
||||
}
|
||||
}
|
||||
{
|
||||
fputs("\n\n", stderr);
|
||||
const size_t full_len = ss->fecv_size;
|
||||
for (size_t row = 0 ; row < full_len; ++row) {
|
||||
for (size_t col = 0 ; col < full_len; ++col)
|
||||
fprintf(stderr, "%+2.3f%+2.3fj ", creal(S_full[full_len * row + col]), cimag(S_full[full_len * row + col]));
|
||||
fputc('\n', stderr);
|
||||
}
|
||||
}
|
||||
|
||||
complex double *S_packed[ss->sym->nirreps];
|
||||
for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri)
|
||||
S_packed[iri] = qpms_scatsys_irrep_pack_matrix(NULL,
|
||||
S_full, ss, iri);
|
||||
|
||||
complex double *S_recfull = qpms_scatsys_irrep_unpack_matrix(NULL,
|
||||
S_packed[0], ss, 0, false);
|
||||
for (qpms_iri_t iri = 1; iri < ss->sym->nirreps; ++iri)
|
||||
qpms_scatsys_irrep_unpack_matrix(S_recfull, S_packed[iri],
|
||||
ss, iri, true);
|
||||
{
|
||||
fputs("\n\n", stderr);
|
||||
const size_t full_len = ss->fecv_size;
|
||||
for (size_t row = 0 ; row < full_len; ++row) {
|
||||
for (size_t col = 0 ; col < full_len; ++col)
|
||||
fprintf(stderr, "%+2.3f%+2.3fj ", creal(S_recfull[full_len * row + col]), cimag(S_recfull[full_len * row + col]));
|
||||
fputc('\n', stderr);
|
||||
}
|
||||
}
|
||||
|
||||
double maxerr = 0;
|
||||
for (size_t i = 0; i < ss->fecv_size; ++i) {
|
||||
double err = cabs(S_full[i] - S_recfull[i]);
|
||||
maxerr = (err > maxerr) ? err : maxerr;
|
||||
}
|
||||
|
||||
|
||||
printf("maxerr: %lg\n", maxerr);
|
||||
|
||||
fprintf(stderr, "pi\tpos\toti\tosn\tp\n");
|
||||
for(qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi) {
|
||||
cart3_t pos = ss->p[pi].pos;
|
||||
qpms_ss_oti_t oti = ss->p_orbitinfo[pi].t;
|
||||
qpms_ss_osn_t osn = ss->p_orbitinfo[pi].osn;
|
||||
qpms_ss_orbit_pi_t p = ss->p_orbitinfo[pi].p;
|
||||
fprintf(stderr, "%d\t(%.3g,%.3g,%.3g)\t%d\t%d\t%d\n",
|
||||
(int)pi, pos.x, pos.y, pos.z, (int)oti, (int)osn, (int)p);
|
||||
}
|
||||
|
||||
for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri) free(S_packed[iri]);
|
||||
free(S_full);
|
||||
qpms_scatsys_free(ss);
|
||||
qpms_tmatrix_free(t1);
|
||||
qpms_tmatrix_free(t2);
|
||||
qpms_vswf_set_spec_free(b1);
|
||||
qpms_vswf_set_spec_free(b2);
|
||||
return 0;
|
||||
}
|
||||
|
|
@ -0,0 +1,236 @@
|
|||
// c99 -g -DNLINE -DDAGRUP=C4v -DDUMP_PARTICLE_POSITIONS -DDUMP_ORBIT_ACTION -DDUMP_PROJECTORMATRIX -DDUMP_ACTIONMATRIX -I.. sss3.c staticgroups.c ../qpms/scatsystem.c ../qpms/vswf.c ../qpms/error.c ../qpms/translations.c ../qpms/symmetries.c ../qpms/legendre.c ../qpms/gaunt.c ../qpms/wigner.c -lm -lgsl -llapacke ~/repo/CBLAS/lib/cblas_LINUX.a ~/repo/BLAS-3.8.0/blas_LINUX.a
|
||||
typedef int qpms_gmi_t;// There is something wrong in the includes, apparently.
|
||||
#include <qpms/qpms_types.h>
|
||||
#include <qpms/scatsystem.h>
|
||||
#include <stdlib.h>
|
||||
#include <qpms/vswf.h>
|
||||
#include <qpms/indexing.h>
|
||||
#include <stdio.h>
|
||||
#include "staticgroups.h"
|
||||
|
||||
const qpms_finite_group_t *D3h = &QPMS_FINITE_GROUP_D3h;
|
||||
const qpms_finite_group_t *C4v = &QPMS_FINITE_GROUP_C4v;
|
||||
const qpms_finite_group_t *TRIVG = &QPMS_FINITE_GROUP_trivial_g;
|
||||
const qpms_finite_group_t *C2v = &QPMS_FINITE_GROUP_C2v;
|
||||
const qpms_finite_group_t *C2 = &QPMS_FINITE_GROUP_C2;
|
||||
const qpms_finite_group_t *C4 = &QPMS_FINITE_GROUP_C4;
|
||||
const qpms_finite_group_t *D2h = &QPMS_FINITE_GROUP_D2h;
|
||||
const qpms_finite_group_t *D4h = &QPMS_FINITE_GROUP_D4h;
|
||||
const qpms_finite_group_t *x_and_z_flip = &QPMS_FINITE_GROUP_x_and_z_flip;
|
||||
const qpms_finite_group_t *y_and_z_flip = &QPMS_FINITE_GROUP_y_and_z_flip;
|
||||
|
||||
#ifndef DAGRUP
|
||||
#define DAGRUP D4h
|
||||
#endif
|
||||
|
||||
double uniform_random(double min, double max) {
|
||||
double random_value = min + (max-min)*(double)rand()/RAND_MAX;
|
||||
return random_value;
|
||||
}
|
||||
|
||||
int main()
|
||||
{
|
||||
srand(666);
|
||||
#if 0
|
||||
qpms_vswf_set_spec_t
|
||||
*b1 = qpms_vswf_set_spec_from_lMax(1,QPMS_NORMALISATION_POWER_CS),
|
||||
*b2 = qpms_vswf_set_spec_from_lMax(2,QPMS_NORMALISATION_POWER_CS);
|
||||
#else
|
||||
// Only electric waves
|
||||
qpms_vswf_set_spec_t *b1 = qpms_vswf_set_spec_init(),
|
||||
*b2 = qpms_vswf_set_spec_init();
|
||||
b1->norm = b2-> norm = QPMS_NORMALISATION_POWER_CS;
|
||||
for(qpms_l_t l = 1; l <= 1; ++l)
|
||||
for (qpms_m_t m = -0l; m <= l; m += 2)
|
||||
qpms_vswf_set_spec_append(b1, qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, m, l));
|
||||
for(qpms_l_t l = 1; l <= 1; ++l)
|
||||
for (qpms_m_t m = -0l; m <= l; m += 2)
|
||||
qpms_vswf_set_spec_append(b2, qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, m, l));
|
||||
#endif
|
||||
qpms_tmatrix_t *t1 = qpms_tmatrix_init(b1);
|
||||
qpms_tmatrix_t *t2 = qpms_tmatrix_init(b2);
|
||||
|
||||
#if 0
|
||||
// Random diagonal T-matrices
|
||||
for(size_t i = 0; i < b1->n; ++i)
|
||||
t1->m[i + i*b1->n] = uniform_random(-1,1) + I*uniform_random(-1,1);
|
||||
for(size_t i = 0; i < b2->n; ++i)
|
||||
t2->m[i + i*b2->n] = uniform_random(-1,1) + I*uniform_random(-1,1);
|
||||
#else
|
||||
for(size_t i = 0; i < b1->n; ++i)
|
||||
t1->m[i + i*b1->n] = 1;
|
||||
for(size_t i = 0; i < b2->n; ++i)
|
||||
t2->m[i + i*b2->n] = 1;
|
||||
#endif
|
||||
|
||||
#ifdef YLINE
|
||||
const cart3_t pp1 = {0, 1.1, 0};
|
||||
const cart3_t pp2 = {0, 1.4, 0};
|
||||
#elif defined XLINE
|
||||
const cart3_t pp1 = {1.1, 0, 0};
|
||||
const cart3_t pp2 = {1.4, 0, 0};
|
||||
#elif defined ZLINE
|
||||
const cart3_t pp1 = {0, 0, 1.1};
|
||||
const cart3_t pp2 = {0, 0, 1.4};
|
||||
#else
|
||||
const cart3_t pp1 = {1.1, 1, 0};
|
||||
const cart3_t pp2 = {0, 1.4, 0};
|
||||
#endif
|
||||
const cart3_t pp3 = {0, 0, 1};
|
||||
qpms_tmatrix_t * tmlist[] = {t1, t2};
|
||||
qpms_particle_tid_t plist[] = {{pp1,1}, {pp2, 0}, {pp3, 1},
|
||||
};
|
||||
|
||||
qpms_scatsys_t protoss;
|
||||
protoss.tm = tmlist;
|
||||
protoss.tm_count=sizeof(tmlist)/sizeof(qpms_tmatrix_t *);
|
||||
protoss.p = plist;
|
||||
protoss.p_count=sizeof(plist)/sizeof(qpms_particle_tid_t);
|
||||
|
||||
qpms_scatsys_t *ss = qpms_scatsys_apply_symmetry(&protoss, DAGRUP);
|
||||
|
||||
printf("p_count: %d, tm_count: %d, nirreps: %d, orbit_type_count: %d\n",
|
||||
(int)ss->p_count, (int)ss->tm_count, (int)ss->sym->nirreps,
|
||||
(int)ss->orbit_type_count);
|
||||
|
||||
fputs("Orbit projection matrices:\n", stderr);
|
||||
for (qpms_ss_oti_t oti = 0; oti < ss->orbit_type_count; ++oti) {
|
||||
fprintf(stderr, "Orbit type %d:\n", (int)oti);
|
||||
const qpms_ss_orbit_type_t *ot = &(ss->orbit_types[oti]);
|
||||
size_t row = 0;
|
||||
for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri) {
|
||||
assert(row*ot->size*ot->bspecn == ot->irbase_offsets[iri]);
|
||||
fprintf(stderr, "---------- IR %d (%s) -------------\n", (int)iri, ss->sym->irreps[iri].name);
|
||||
for (size_t irbi = 0; irbi < ot->irbase_sizes[iri]; ++irbi) {
|
||||
for(qpms_ss_orbit_pi_t opi = 0; opi < ot->size; ++opi){
|
||||
fputs("| ", stderr);
|
||||
for(size_t i = 0; i < ot->bspecn; ++i) {
|
||||
const complex double elem = ot->irbases[row * ot->size * ot->bspecn
|
||||
+ opi * ot->bspecn + i];
|
||||
fprintf(stderr, "%+.3f%+.3fj ", creal(elem), cimag(elem));
|
||||
}
|
||||
}
|
||||
fputs("|\n", stderr);
|
||||
++row;
|
||||
}
|
||||
}
|
||||
fputs("------------------------\n\n",stderr);
|
||||
}
|
||||
|
||||
const double k = 1.7;
|
||||
|
||||
complex double *S_full = qpms_scatsys_build_translation_matrix_full(
|
||||
NULL, ss, k);
|
||||
{
|
||||
const size_t full_len = ss->fecv_size;
|
||||
size_t fullvec_offset_dest = 0;
|
||||
for (qpms_ss_pi_t pdest = 0; pdest < ss->p_count; pdest++) {
|
||||
size_t fullvec_offset_src = 0;
|
||||
const size_t bspecn_dest = ss->tm[ss->p[pdest].tmatrix_id]->spec->n;
|
||||
for (qpms_ss_pi_t psrc = 0; psrc < ss->p_count; psrc++) {
|
||||
const size_t bspecn_src = ss->tm[ss->p[psrc].tmatrix_id]->spec->n;
|
||||
fprintf(stderr, "Translation matrix element %d<-%d; (%g %g %g)<-(%g %g %g):\n",
|
||||
(int)pdest, (int)psrc, ss->p[pdest].pos.x, ss->p[pdest].pos.y, ss->p[pdest].pos.z,
|
||||
ss->p[psrc].pos.x, ss->p[psrc].pos.y, ss->p[psrc].pos.z);
|
||||
|
||||
for(size_t row = 0; row < bspecn_dest; ++row) {
|
||||
for(size_t col = 0; col < bspecn_src; ++col)
|
||||
fprintf(stderr, "%+2.3f%+2.3fj ", creal(S_full[full_len * (fullvec_offset_dest+row) + fullvec_offset_src+col]),
|
||||
cimag(S_full[full_len * (fullvec_offset_dest+row) + fullvec_offset_src+col]));
|
||||
fputc('\n', stderr);
|
||||
}
|
||||
fullvec_offset_src += bspecn_src;
|
||||
}
|
||||
fullvec_offset_dest += bspecn_dest;
|
||||
}
|
||||
}
|
||||
{
|
||||
fputs("\n\n", stderr);
|
||||
const size_t full_len = ss->fecv_size;
|
||||
for (size_t row = 0 ; row < full_len; ++row) {
|
||||
for (size_t col = 0 ; col < full_len; ++col)
|
||||
fprintf(stderr, "%+2.3f%+2.3fj ", creal(S_full[full_len * row + col]), cimag(S_full[full_len * row + col]));
|
||||
fputc('\n', stderr);
|
||||
}
|
||||
}
|
||||
|
||||
complex double *S_packed[ss->sym->nirreps];
|
||||
for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri) {
|
||||
S_packed[iri] = qpms_scatsys_irrep_pack_matrix(NULL,
|
||||
S_full, ss, iri);
|
||||
fprintf(stderr, "--- Packed matrix for irrep %d (%s):\n", (int) iri, ss->sym->irreps[iri].name);
|
||||
for (size_t row = 0; row < ss->saecv_sizes[iri]; ++row) {
|
||||
for (size_t col = 0; col < ss->saecv_sizes[iri]; ++col) {
|
||||
complex double elem = S_packed[iri][row * ss->saecv_sizes[iri] + col];
|
||||
fprintf(stderr, "%+.3f+%.3fj ", creal(elem), cimag(elem));
|
||||
}
|
||||
fputc('\n', stderr);
|
||||
}
|
||||
}
|
||||
{
|
||||
complex double *S_partrecfull = qpms_scatsys_irrep_unpack_matrix(NULL,
|
||||
S_packed[0], ss, 0, false);
|
||||
for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri) {
|
||||
qpms_scatsys_irrep_unpack_matrix(S_partrecfull, S_packed[iri],
|
||||
ss, iri, false);
|
||||
fprintf(stderr, "\nPartial reconstruction %d (%s):\n", (int)iri, ss->sym->irreps[iri].name);
|
||||
const size_t full_len = ss->fecv_size;
|
||||
for (size_t row = 0 ; row < full_len; ++row) {
|
||||
for (size_t col = 0 ; col < full_len; ++col)
|
||||
fprintf(stderr, "%+2.3f%+2.3fj ", creal(S_partrecfull[full_len * row + col]), cimag(S_partrecfull[full_len * row + col]));
|
||||
fputc('\n', stderr);
|
||||
}
|
||||
}
|
||||
|
||||
double maxerr = 0;
|
||||
for (size_t i = 0; i < ss->fecv_size; ++i) {
|
||||
double err = cabs(S_full[i] - S_partrecfull[i]);
|
||||
maxerr = (err > maxerr) ? err : maxerr;
|
||||
}
|
||||
free(S_partrecfull);
|
||||
}
|
||||
|
||||
|
||||
complex double *S_recfull = qpms_scatsys_irrep_unpack_matrix(NULL,
|
||||
S_packed[0], ss, 0, false);
|
||||
for (qpms_iri_t iri = 1; iri < ss->sym->nirreps; ++iri)
|
||||
qpms_scatsys_irrep_unpack_matrix(S_recfull, S_packed[iri],
|
||||
ss, iri, true);
|
||||
{
|
||||
fputs("\n\n", stderr);
|
||||
const size_t full_len = ss->fecv_size;
|
||||
for (size_t row = 0 ; row < full_len; ++row) {
|
||||
for (size_t col = 0 ; col < full_len; ++col)
|
||||
fprintf(stderr, "%+2.3f%+2.3fj ", creal(S_recfull[full_len * row + col]), cimag(S_recfull[full_len * row + col]));
|
||||
fputc('\n', stderr);
|
||||
}
|
||||
}
|
||||
|
||||
double maxerr = 0;
|
||||
for (size_t i = 0; i < ss->fecv_size; ++i) {
|
||||
double err = cabs(S_full[i] - S_recfull[i]);
|
||||
maxerr = (err > maxerr) ? err : maxerr;
|
||||
}
|
||||
|
||||
|
||||
printf("maxerr: %lg\n", maxerr);
|
||||
|
||||
fprintf(stderr, "pi\tpos\toti\tosn\tp\n");
|
||||
for(qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi) {
|
||||
cart3_t pos = ss->p[pi].pos;
|
||||
qpms_ss_oti_t oti = ss->p_orbitinfo[pi].t;
|
||||
qpms_ss_osn_t osn = ss->p_orbitinfo[pi].osn;
|
||||
qpms_ss_orbit_pi_t p = ss->p_orbitinfo[pi].p;
|
||||
fprintf(stderr, "%d\t(%.3g,%.3g,%.3g)\t%d\t%d\t%d\n",
|
||||
(int)pi, pos.x, pos.y, pos.z, (int)oti, (int)osn, (int)p);
|
||||
}
|
||||
|
||||
for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri) free(S_packed[iri]);
|
||||
free(S_full);
|
||||
qpms_scatsys_free(ss);
|
||||
qpms_tmatrix_free(t1);
|
||||
qpms_tmatrix_free(t2);
|
||||
qpms_vswf_set_spec_free(b1);
|
||||
qpms_vswf_set_spec_free(b2);
|
||||
return 0;
|
||||
}
|
||||
|
|
@ -0,0 +1,237 @@
|
|||
// c99 -g -DNLINE -DDAGRUP=C4v -DDUMP_PARTICLE_POSITIONS -DDUMP_ORBIT_ACTION -DDUMP_PROJECTORMATRIX -DDUMP_ACTIONMATRIX -I.. sss3.c staticgroups.c ../qpms/scatsystem.c ../qpms/vswf.c ../qpms/error.c ../qpms/translations.c ../qpms/symmetries.c ../qpms/legendre.c ../qpms/gaunt.c ../qpms/wigner.c -lm -lgsl -llapacke ~/repo/CBLAS/lib/cblas_LINUX.a ~/repo/BLAS-3.8.0/blas_LINUX.a
|
||||
typedef int qpms_gmi_t;// There is something wrong in the includes, apparently.
|
||||
#include <qpms/qpms_types.h>
|
||||
#include <qpms/scatsystem.h>
|
||||
#include <stdlib.h>
|
||||
#include <qpms/vswf.h>
|
||||
#include <qpms/indexing.h>
|
||||
#include <stdio.h>
|
||||
#include "staticgroups.h"
|
||||
|
||||
const qpms_finite_group_t *D3h = &QPMS_FINITE_GROUP_D3h;
|
||||
const qpms_finite_group_t *C4v = &QPMS_FINITE_GROUP_C4v;
|
||||
const qpms_finite_group_t *TRIVG = &QPMS_FINITE_GROUP_trivial_g;
|
||||
const qpms_finite_group_t *C2v = &QPMS_FINITE_GROUP_C2v;
|
||||
const qpms_finite_group_t *C2 = &QPMS_FINITE_GROUP_C2;
|
||||
const qpms_finite_group_t *C4 = &QPMS_FINITE_GROUP_C4;
|
||||
const qpms_finite_group_t *D2h = &QPMS_FINITE_GROUP_D2h;
|
||||
const qpms_finite_group_t *D4h = &QPMS_FINITE_GROUP_D4h;
|
||||
const qpms_finite_group_t *x_and_z_flip = &QPMS_FINITE_GROUP_x_and_z_flip;
|
||||
const qpms_finite_group_t *y_and_z_flip = &QPMS_FINITE_GROUP_y_and_z_flip;
|
||||
|
||||
#ifndef DAGRUP
|
||||
#define DAGRUP D4h
|
||||
#endif
|
||||
|
||||
double uniform_random(double min, double max) {
|
||||
double random_value = min + (max-min)*(double)rand()/RAND_MAX;
|
||||
return random_value;
|
||||
}
|
||||
|
||||
int main()
|
||||
{
|
||||
srand(666);
|
||||
#if 1
|
||||
qpms_vswf_set_spec_t
|
||||
*b1 = qpms_vswf_set_spec_from_lMax(1,QPMS_NORMALISATION_POWER_CS),
|
||||
*b2 = qpms_vswf_set_spec_from_lMax(2,QPMS_NORMALISATION_POWER_CS);
|
||||
#else
|
||||
// Only electric waves
|
||||
qpms_vswf_set_spec_t *b1 = qpms_vswf_set_spec_init(),
|
||||
*b2 = qpms_vswf_set_spec_init();
|
||||
b1->norm = b2-> norm = QPMS_NORMALISATION_POWER_CS;
|
||||
for(qpms_l_t l = 1; l <= 1; ++l)
|
||||
for (qpms_m_t m = -l; m <= l; m += 1)
|
||||
qpms_vswf_set_spec_append(b1, qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, m, l));
|
||||
for(qpms_l_t l = 1; l <= 1; ++l)
|
||||
for (qpms_m_t m = -l; m <= l; m += 1)
|
||||
qpms_vswf_set_spec_append(b2, qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, m, l));
|
||||
#endif
|
||||
qpms_tmatrix_t *t1 = qpms_tmatrix_init(b1);
|
||||
qpms_tmatrix_t *t2 = qpms_tmatrix_init(b2);
|
||||
|
||||
#if 0
|
||||
// Random diagonal T-matrices
|
||||
for(size_t i = 0; i < b1->n; ++i)
|
||||
t1->m[i + i*b1->n] = uniform_random(-1,1) + I*uniform_random(-1,1);
|
||||
for(size_t i = 0; i < b2->n; ++i)
|
||||
t2->m[i + i*b2->n] = uniform_random(-1,1) + I*uniform_random(-1,1);
|
||||
#else
|
||||
for(size_t i = 0; i < b1->n; ++i)
|
||||
t1->m[i + i*b1->n] = 1;
|
||||
for(size_t i = 0; i < b2->n; ++i)
|
||||
t2->m[i + i*b2->n] = 1;
|
||||
#endif
|
||||
|
||||
#ifdef YLINE
|
||||
const cart3_t pp1 = {0, 1.1, 0};
|
||||
const cart3_t pp2 = {0, 1.4, 0};
|
||||
#elif defined XLINE
|
||||
const cart3_t pp1 = {1.1, 0, 0};
|
||||
const cart3_t pp2 = {1.4, 0, 0};
|
||||
#elif defined ZLINE
|
||||
const cart3_t pp1 = {0, 0, 1.1};
|
||||
const cart3_t pp2 = {0, 0, 1.4};
|
||||
#else
|
||||
const cart3_t pp1 = {1.1, 1, 0};
|
||||
const cart3_t pp2 = {0, 1.4, 0};
|
||||
const cart3_t pp4 = {2, 1.4, 0};
|
||||
#endif
|
||||
const cart3_t pp3 = {0, 0, 0};
|
||||
qpms_tmatrix_t * tmlist[] = {t1, t2};
|
||||
qpms_particle_tid_t plist[] = {{pp1,1}, {pp2, 0}, {pp3, 1}, {pp4,1}
|
||||
};
|
||||
|
||||
qpms_scatsys_t protoss;
|
||||
protoss.tm = tmlist;
|
||||
protoss.tm_count=sizeof(tmlist)/sizeof(qpms_tmatrix_t *);
|
||||
protoss.p = plist;
|
||||
protoss.p_count=sizeof(plist)/sizeof(qpms_particle_tid_t);
|
||||
|
||||
qpms_scatsys_t *ss = qpms_scatsys_apply_symmetry(&protoss, DAGRUP);
|
||||
|
||||
printf("p_count: %d, tm_count: %d, nirreps: %d, orbit_type_count: %d\n",
|
||||
(int)ss->p_count, (int)ss->tm_count, (int)ss->sym->nirreps,
|
||||
(int)ss->orbit_type_count);
|
||||
|
||||
fputs("Orbit projection matrices:\n", stderr);
|
||||
for (qpms_ss_oti_t oti = 0; oti < ss->orbit_type_count; ++oti) {
|
||||
fprintf(stderr, "Orbit type %d:\n", (int)oti);
|
||||
const qpms_ss_orbit_type_t *ot = &(ss->orbit_types[oti]);
|
||||
size_t row = 0;
|
||||
for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri) {
|
||||
assert(row*ot->size*ot->bspecn == ot->irbase_offsets[iri]);
|
||||
fprintf(stderr, "---------- IR %d (%s) -------------\n", (int)iri, ss->sym->irreps[iri].name);
|
||||
for (size_t irbi = 0; irbi < ot->irbase_sizes[iri]; ++irbi) {
|
||||
for(qpms_ss_orbit_pi_t opi = 0; opi < ot->size; ++opi){
|
||||
fputs("| ", stderr);
|
||||
for(size_t i = 0; i < ot->bspecn; ++i) {
|
||||
const complex double elem = ot->irbases[row * ot->size * ot->bspecn
|
||||
+ opi * ot->bspecn + i];
|
||||
fprintf(stderr, "%+.3f%+.3fj ", creal(elem), cimag(elem));
|
||||
}
|
||||
}
|
||||
fputs("|\n", stderr);
|
||||
++row;
|
||||
}
|
||||
}
|
||||
fputs("------------------------\n\n",stderr);
|
||||
}
|
||||
|
||||
const double k = 1.7;
|
||||
|
||||
complex double *S_full = qpms_scatsys_build_translation_matrix_full(
|
||||
NULL, ss, k);
|
||||
{
|
||||
const size_t full_len = ss->fecv_size;
|
||||
size_t fullvec_offset_dest = 0;
|
||||
for (qpms_ss_pi_t pdest = 0; pdest < ss->p_count; pdest++) {
|
||||
size_t fullvec_offset_src = 0;
|
||||
const size_t bspecn_dest = ss->tm[ss->p[pdest].tmatrix_id]->spec->n;
|
||||
for (qpms_ss_pi_t psrc = 0; psrc < ss->p_count; psrc++) {
|
||||
const size_t bspecn_src = ss->tm[ss->p[psrc].tmatrix_id]->spec->n;
|
||||
fprintf(stderr, "Translation matrix element %d<-%d; (%g %g %g)<-(%g %g %g):\n",
|
||||
(int)pdest, (int)psrc, ss->p[pdest].pos.x, ss->p[pdest].pos.y, ss->p[pdest].pos.z,
|
||||
ss->p[psrc].pos.x, ss->p[psrc].pos.y, ss->p[psrc].pos.z);
|
||||
|
||||
for(size_t row = 0; row < bspecn_dest; ++row) {
|
||||
for(size_t col = 0; col < bspecn_src; ++col)
|
||||
fprintf(stderr, "%+2.3f%+2.3fj ", creal(S_full[full_len * (fullvec_offset_dest+row) + fullvec_offset_src+col]),
|
||||
cimag(S_full[full_len * (fullvec_offset_dest+row) + fullvec_offset_src+col]));
|
||||
fputc('\n', stderr);
|
||||
}
|
||||
fullvec_offset_src += bspecn_src;
|
||||
}
|
||||
fullvec_offset_dest += bspecn_dest;
|
||||
}
|
||||
}
|
||||
{
|
||||
fputs("\n\n", stderr);
|
||||
const size_t full_len = ss->fecv_size;
|
||||
for (size_t row = 0 ; row < full_len; ++row) {
|
||||
for (size_t col = 0 ; col < full_len; ++col)
|
||||
fprintf(stderr, "%+2.3f%+2.3fj ", creal(S_full[full_len * row + col]), cimag(S_full[full_len * row + col]));
|
||||
fputc('\n', stderr);
|
||||
}
|
||||
}
|
||||
|
||||
complex double *S_packed[ss->sym->nirreps];
|
||||
for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri) {
|
||||
S_packed[iri] = qpms_scatsys_irrep_pack_matrix_stupid(NULL,
|
||||
S_full, ss, iri);
|
||||
fprintf(stderr, "--- Packed matrix for irrep %d (%s):\n", (int) iri, ss->sym->irreps[iri].name);
|
||||
for (size_t row = 0; row < ss->saecv_sizes[iri]; ++row) {
|
||||
for (size_t col = 0; col < ss->saecv_sizes[iri]; ++col) {
|
||||
complex double elem = S_packed[iri][row * ss->saecv_sizes[iri] + col];
|
||||
fprintf(stderr, "%+.3f+%.3fj ", creal(elem), cimag(elem));
|
||||
}
|
||||
fputc('\n', stderr);
|
||||
}
|
||||
}
|
||||
{
|
||||
complex double *S_partrecfull = qpms_scatsys_irrep_unpack_matrix_stupid(NULL,
|
||||
S_packed[0], ss, 0, false);
|
||||
for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri) {
|
||||
qpms_scatsys_irrep_unpack_matrix_stupid(S_partrecfull, S_packed[iri],
|
||||
ss, iri, false);
|
||||
fprintf(stderr, "\nPartial reconstruction %d (%s):\n", (int)iri, ss->sym->irreps[iri].name);
|
||||
const size_t full_len = ss->fecv_size;
|
||||
for (size_t row = 0 ; row < full_len; ++row) {
|
||||
for (size_t col = 0 ; col < full_len; ++col)
|
||||
fprintf(stderr, "%+2.3f%+2.3fj ", creal(S_partrecfull[full_len * row + col]), cimag(S_partrecfull[full_len * row + col]));
|
||||
fputc('\n', stderr);
|
||||
}
|
||||
}
|
||||
|
||||
double maxerr = 0;
|
||||
for (size_t i = 0; i < ss->fecv_size; ++i) {
|
||||
double err = cabs(S_full[i] - S_partrecfull[i]);
|
||||
maxerr = (err > maxerr) ? err : maxerr;
|
||||
}
|
||||
free(S_partrecfull);
|
||||
}
|
||||
|
||||
|
||||
complex double *S_recfull = qpms_scatsys_irrep_unpack_matrix_stupid(NULL,
|
||||
S_packed[0], ss, 0, false);
|
||||
for (qpms_iri_t iri = 1; iri < ss->sym->nirreps; ++iri)
|
||||
qpms_scatsys_irrep_unpack_matrix_stupid(S_recfull, S_packed[iri],
|
||||
ss, iri, true);
|
||||
{
|
||||
fputs("\n\n", stderr);
|
||||
const size_t full_len = ss->fecv_size;
|
||||
for (size_t row = 0 ; row < full_len; ++row) {
|
||||
for (size_t col = 0 ; col < full_len; ++col)
|
||||
fprintf(stderr, "%+2.3f%+2.3fj ", creal(S_recfull[full_len * row + col]), cimag(S_recfull[full_len * row + col]));
|
||||
fputc('\n', stderr);
|
||||
}
|
||||
}
|
||||
|
||||
double maxerr = 0;
|
||||
for (size_t i = 0; i < ss->fecv_size; ++i) {
|
||||
double err = cabs(S_full[i] - S_recfull[i]);
|
||||
maxerr = (err > maxerr) ? err : maxerr;
|
||||
}
|
||||
|
||||
|
||||
printf("maxerr: %lg\n", maxerr);
|
||||
|
||||
fprintf(stderr, "pi\tpos\toti\tosn\tp\n");
|
||||
for(qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi) {
|
||||
cart3_t pos = ss->p[pi].pos;
|
||||
qpms_ss_oti_t oti = ss->p_orbitinfo[pi].t;
|
||||
qpms_ss_osn_t osn = ss->p_orbitinfo[pi].osn;
|
||||
qpms_ss_orbit_pi_t p = ss->p_orbitinfo[pi].p;
|
||||
fprintf(stderr, "%d\t(%.3g,%.3g,%.3g)\t%d\t%d\t%d\n",
|
||||
(int)pi, pos.x, pos.y, pos.z, (int)oti, (int)osn, (int)p);
|
||||
}
|
||||
|
||||
for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri) free(S_packed[iri]);
|
||||
free(S_full);
|
||||
qpms_scatsys_free(ss);
|
||||
qpms_tmatrix_free(t1);
|
||||
qpms_tmatrix_free(t2);
|
||||
qpms_vswf_set_spec_free(b1);
|
||||
qpms_vswf_set_spec_free(b2);
|
||||
return 0;
|
||||
}
|
||||
|
|
@ -1,4 +1,42 @@
|
|||
#include "staticgroups.h"
|
||||
#include <qpms/groups.h>
|
||||
const qpms_finite_group_t QPMS_FINITE_GROUP_C2 = {
|
||||
"C2", // name
|
||||
2, // order
|
||||
0, // idi
|
||||
(qpms_gmi_t[]) { // mt
|
||||
0, 1,
|
||||
1, 0,
|
||||
},
|
||||
(qpms_gmi_t[]) { // invi
|
||||
0, 1
|
||||
},
|
||||
(qpms_gmi_t[]) {1}, // gens
|
||||
1, // ngens
|
||||
(qpms_permutation_t[]){ // permrep
|
||||
"(1)",
|
||||
"(0 1)",
|
||||
},
|
||||
NULL, // elemlabels
|
||||
2, // permrep_nelem
|
||||
(qpms_irot3_t[]) { // rep3d
|
||||
{{1.0+0.0*I, 0.0+0.0*I}, 1},
|
||||
{{6.123233995736766e-17+1.0*I, 0.0+0.0*I}, 1},
|
||||
},
|
||||
2, // nirreps
|
||||
(struct qpms_finite_group_irrep_t[]) { // irreps
|
||||
{
|
||||
1, // dim
|
||||
"B", //name
|
||||
(complex double []) {1, -1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A", //name
|
||||
(complex double []) {1, 1} // m
|
||||
},
|
||||
} // end of irreps
|
||||
};
|
||||
|
||||
const qpms_finite_group_t QPMS_FINITE_GROUP_C2v = {
|
||||
"C2v", // name
|
||||
4, // order
|
||||
|
|
@ -35,6 +73,11 @@ const qpms_finite_group_t QPMS_FINITE_GROUP_C2v = {
|
|||
"A1", //name
|
||||
(complex double []) {1, 1, 1, 1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A2", //name
|
||||
(complex double []) {1, -1, 1, -1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"B2", //name
|
||||
|
|
@ -45,10 +88,241 @@ const qpms_finite_group_t QPMS_FINITE_GROUP_C2v = {
|
|||
"B1", //name
|
||||
(complex double []) {1, 1, -1, -1} // m
|
||||
},
|
||||
} // end of irreps
|
||||
};
|
||||
|
||||
const qpms_finite_group_t QPMS_FINITE_GROUP_C4 = {
|
||||
"C4", // name
|
||||
4, // order
|
||||
0, // idi
|
||||
(qpms_gmi_t[]) { // mt
|
||||
0, 1, 2, 3,
|
||||
1, 2, 3, 0,
|
||||
2, 3, 0, 1,
|
||||
3, 0, 1, 2,
|
||||
},
|
||||
(qpms_gmi_t[]) { // invi
|
||||
0, 3, 2, 1
|
||||
},
|
||||
(qpms_gmi_t[]) {1}, // gens
|
||||
1, // ngens
|
||||
(qpms_permutation_t[]){ // permrep
|
||||
"(3)",
|
||||
"(0 1 2 3)",
|
||||
"(0 2)(1 3)",
|
||||
"(0 3 2 1)",
|
||||
},
|
||||
NULL, // elemlabels
|
||||
4, // permrep_nelem
|
||||
(qpms_irot3_t[]) { // rep3d
|
||||
{{1.0+0.0*I, 0.0+0.0*I}, 1},
|
||||
{{0.7071067811865476+0.7071067811865475*I, 0.0+0.0*I}, 1},
|
||||
{{2.220446049250313e-16+1.0*I, 0.0+0.0*I}, 1},
|
||||
{{-0.7071067811865474+0.7071067811865477*I, 0.0+0.0*I}, 1},
|
||||
},
|
||||
4, // nirreps
|
||||
(struct qpms_finite_group_irrep_t[]) { // irreps
|
||||
{
|
||||
1, // dim
|
||||
"B", //name
|
||||
(complex double []) {1, -1, 1, -1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"2E", //name
|
||||
(complex double []) {1, 1j, (-1+0j), (-0-1j)} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A", //name
|
||||
(complex double []) {1, 1, 1, 1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"1E", //name
|
||||
(complex double []) {1, -1j, (-1+0j), 1j} // m
|
||||
},
|
||||
} // end of irreps
|
||||
};
|
||||
|
||||
const qpms_finite_group_t QPMS_FINITE_GROUP_C4v = {
|
||||
"C4v", // name
|
||||
8, // order
|
||||
0, // idi
|
||||
(qpms_gmi_t[]) { // mt
|
||||
0, 1, 2, 3, 4, 5, 6, 7,
|
||||
1, 2, 3, 0, 7, 4, 5, 6,
|
||||
2, 3, 0, 1, 6, 7, 4, 5,
|
||||
3, 0, 1, 2, 5, 6, 7, 4,
|
||||
4, 5, 6, 7, 0, 1, 2, 3,
|
||||
5, 6, 7, 4, 3, 0, 1, 2,
|
||||
6, 7, 4, 5, 2, 3, 0, 1,
|
||||
7, 4, 5, 6, 1, 2, 3, 0,
|
||||
},
|
||||
(qpms_gmi_t[]) { // invi
|
||||
0, 3, 2, 1, 4, 5, 6, 7
|
||||
},
|
||||
(qpms_gmi_t[]) {1, 7}, // gens
|
||||
2, // ngens
|
||||
(qpms_permutation_t[]){ // permrep
|
||||
"(3)",
|
||||
"(0 1 2 3)",
|
||||
"(0 2)(1 3)",
|
||||
"(0 3 2 1)",
|
||||
"(3)(0 2)",
|
||||
"(0 3)(1 2)",
|
||||
"(1 3)",
|
||||
"(0 1)(2 3)",
|
||||
},
|
||||
NULL, // elemlabels
|
||||
4, // permrep_nelem
|
||||
(qpms_irot3_t[]) { // rep3d
|
||||
{{1.0+0.0*I, 0.0+0.0*I}, 1},
|
||||
{{0.7071067811865476+0.7071067811865475*I, 0.0+0.0*I}, 1},
|
||||
{{2.220446049250313e-16+1.0*I, 0.0+0.0*I}, 1},
|
||||
{{-0.7071067811865474+0.7071067811865477*I, 0.0+0.0*I}, 1},
|
||||
{{0.0+0.0*I, 0.7071067811865477-0.7071067811865474*I}, -1},
|
||||
{{0.0+0.0*I, 1.0+2.220446049250313e-16*I}, -1},
|
||||
{{0.0+0.0*I, 0.7071067811865475+0.7071067811865476*I}, -1},
|
||||
{{0.0+0.0*I, 0.0+1.0*I}, -1},
|
||||
},
|
||||
5, // nirreps
|
||||
(struct qpms_finite_group_irrep_t[]) { // irreps
|
||||
{
|
||||
1, // dim
|
||||
"A1", //name
|
||||
(complex double []) {1, 1, 1, 1, 1, 1, 1, 1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A2", //name
|
||||
(complex double []) {1, -1, 1, -1} // m
|
||||
(complex double []) {1, 1, 1, 1, -1, -1, -1, -1} // m
|
||||
},
|
||||
{
|
||||
2, // dim
|
||||
"E", //name
|
||||
(complex double []) {
|
||||
// (3)
|
||||
1.0, 0.0,
|
||||
0.0, 1.0,
|
||||
// (0 1 2 3)
|
||||
0.0, -1.0,
|
||||
1.0, 0.0,
|
||||
// (0 2)(1 3)
|
||||
-1.0, 0.0,
|
||||
0.0, -1.0,
|
||||
// (0 3 2 1)
|
||||
0.0, 1.0,
|
||||
-1.0, 0.0,
|
||||
// (3)(0 2)
|
||||
0.0, 1.0,
|
||||
1.0, 0.0,
|
||||
// (0 3)(1 2)
|
||||
1.0, 0.0,
|
||||
0.0, -1.0,
|
||||
// (1 3)
|
||||
0.0, -1.0,
|
||||
-1.0, 0.0,
|
||||
// (0 1)(2 3)
|
||||
-1.0, 0.0,
|
||||
0.0, 1.0,
|
||||
}
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"B2", //name
|
||||
(complex double []) {1, -1, 1, -1, 1, -1, 1, -1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"B1", //name
|
||||
(complex double []) {1, -1, 1, -1, -1, 1, -1, 1} // m
|
||||
},
|
||||
} // end of irreps
|
||||
};
|
||||
|
||||
const qpms_finite_group_t QPMS_FINITE_GROUP_D2h = {
|
||||
"D2h", // name
|
||||
8, // order
|
||||
0, // idi
|
||||
(qpms_gmi_t[]) { // mt
|
||||
0, 1, 2, 3, 4, 5, 6, 7,
|
||||
1, 0, 3, 2, 5, 4, 7, 6,
|
||||
2, 3, 0, 1, 6, 7, 4, 5,
|
||||
3, 2, 1, 0, 7, 6, 5, 4,
|
||||
4, 5, 6, 7, 0, 1, 2, 3,
|
||||
5, 4, 7, 6, 1, 0, 3, 2,
|
||||
6, 7, 4, 5, 2, 3, 0, 1,
|
||||
7, 6, 5, 4, 3, 2, 1, 0,
|
||||
},
|
||||
(qpms_gmi_t[]) { // invi
|
||||
0, 1, 2, 3, 4, 5, 6, 7
|
||||
},
|
||||
(qpms_gmi_t[]) {1, 3, 7}, // gens
|
||||
3, // ngens
|
||||
(qpms_permutation_t[]){ // permrep
|
||||
"(5)",
|
||||
"(5)(0 1)(2 3)",
|
||||
"(5)(0 2)(1 3)",
|
||||
"(5)(0 3)(1 2)",
|
||||
"(0 3)(1 2)(4 5)",
|
||||
"(0 2)(1 3)(4 5)",
|
||||
"(0 1)(2 3)(4 5)",
|
||||
"(4 5)",
|
||||
},
|
||||
NULL, // elemlabels
|
||||
6, // permrep_nelem
|
||||
(qpms_irot3_t[]) { // rep3d
|
||||
{{1.0+0.0*I, 0.0+0.0*I}, 1},
|
||||
{{0.0+0.0*I, 0.0+1.0*I}, -1},
|
||||
{{0.0+1.0*I, 0.0+0.0*I}, 1},
|
||||
{{0.0+0.0*I, 1.0+0.0*I}, -1},
|
||||
{{0.0+0.0*I, 0.0+1.0*I}, 1},
|
||||
{{-1.0+0.0*I, 0.0+0.0*I}, -1},
|
||||
{{0.0+0.0*I, -1.0+0.0*I}, 1},
|
||||
{{0.0+1.0*I, 0.0+0.0*I}, -1},
|
||||
},
|
||||
8, // nirreps
|
||||
(struct qpms_finite_group_irrep_t[]) { // irreps
|
||||
{
|
||||
1, // dim
|
||||
"A2\'", //name
|
||||
(complex double []) {1, -1, 1, -1, -1, 1, -1, 1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"B1\'", //name
|
||||
(complex double []) {1, 1, -1, -1, -1, -1, 1, 1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A2\'\'", //name
|
||||
(complex double []) {1, 1, 1, 1, -1, -1, -1, -1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"B2\'", //name
|
||||
(complex double []) {1, -1, -1, 1, 1, -1, -1, 1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A1\'", //name
|
||||
(complex double []) {1, 1, 1, 1, 1, 1, 1, 1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A1\'\'", //name
|
||||
(complex double []) {1, -1, 1, -1, 1, -1, 1, -1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"B2\'\'", //name
|
||||
(complex double []) {1, 1, -1, -1, 1, 1, -1, -1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"B1\'\'", //name
|
||||
(complex double []) {1, -1, -1, 1, -1, 1, 1, -1} // m
|
||||
},
|
||||
} // end of irreps
|
||||
};
|
||||
|
|
@ -108,6 +382,11 @@ const qpms_finite_group_t QPMS_FINITE_GROUP_D3h = {
|
|||
},
|
||||
6, // nirreps
|
||||
(struct qpms_finite_group_irrep_t[]) { // irreps
|
||||
{
|
||||
1, // dim
|
||||
"A2\'", //name
|
||||
(complex double []) {1, 1, 1, -1, -1, -1, -1, -1, -1, 1, 1, 1} // m
|
||||
},
|
||||
{
|
||||
2, // dim
|
||||
"E\'", //name
|
||||
|
|
@ -150,6 +429,21 @@ const qpms_finite_group_t QPMS_FINITE_GROUP_D3h = {
|
|||
0.0, 0.9999999999999996,
|
||||
}
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A2\'\'", //name
|
||||
(complex double []) {1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A1\'", //name
|
||||
(complex double []) {1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A1\'\'", //name
|
||||
(complex double []) {1, 1, 1, -1, -1, -1, 1, 1, 1, -1, -1, -1} // m
|
||||
},
|
||||
{
|
||||
2, // dim
|
||||
"E\'\'", //name
|
||||
|
|
@ -192,26 +486,6 @@ const qpms_finite_group_t QPMS_FINITE_GROUP_D3h = {
|
|||
0.0, -0.9999999999999996,
|
||||
}
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A2\'", //name
|
||||
(complex double []) {1, 1, 1, -1, -1, -1, -1, -1, -1, 1, 1, 1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A1\'\'", //name
|
||||
(complex double []) {1, 1, 1, -1, -1, -1, 1, 1, 1, -1, -1, -1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A1\'", //name
|
||||
(complex double []) {1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A2\'\'", //name
|
||||
(complex double []) {1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1} // m
|
||||
},
|
||||
} // end of irreps
|
||||
};
|
||||
|
||||
|
|
@ -284,8 +558,13 @@ const qpms_finite_group_t QPMS_FINITE_GROUP_D4h = {
|
|||
(struct qpms_finite_group_irrep_t[]) { // irreps
|
||||
{
|
||||
1, // dim
|
||||
"B1\'\'", //name
|
||||
(complex double []) {1, -1, 1, -1, 1, -1, 1, -1, 1, -1, 1, -1, 1, -1, 1, -1} // m
|
||||
"A2\'", //name
|
||||
(complex double []) {1, 1, 1, 1, -1, -1, -1, -1, -1, -1, -1, -1, 1, 1, 1, 1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"B1\'", //name
|
||||
(complex double []) {1, -1, 1, -1, -1, 1, -1, 1, 1, -1, 1, -1, -1, 1, -1, 1} // m
|
||||
},
|
||||
{
|
||||
2, // dim
|
||||
|
|
@ -341,6 +620,36 @@ const qpms_finite_group_t QPMS_FINITE_GROUP_D4h = {
|
|||
0.0, 1.0,
|
||||
}
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A2\'\'", //name
|
||||
(complex double []) {1, 1, 1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1, -1, -1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"B2\'", //name
|
||||
(complex double []) {1, -1, 1, -1, 1, -1, 1, -1, -1, 1, -1, 1, -1, 1, -1, 1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A1\'", //name
|
||||
(complex double []) {1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A1\'\'", //name
|
||||
(complex double []) {1, 1, 1, 1, -1, -1, -1, -1, 1, 1, 1, 1, -1, -1, -1, -1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"B2\'\'", //name
|
||||
(complex double []) {1, -1, 1, -1, -1, 1, -1, 1, -1, 1, -1, 1, 1, -1, 1, -1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"B1\'\'", //name
|
||||
(complex double []) {1, -1, 1, -1, 1, -1, 1, -1, 1, -1, 1, -1, 1, -1, 1, -1} // m
|
||||
},
|
||||
{
|
||||
2, // dim
|
||||
"E\'\'", //name
|
||||
|
|
@ -395,41 +704,6 @@ const qpms_finite_group_t QPMS_FINITE_GROUP_D4h = {
|
|||
0.0, -1.0,
|
||||
}
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"B1\'", //name
|
||||
(complex double []) {1, -1, 1, -1, -1, 1, -1, 1, 1, -1, 1, -1, -1, 1, -1, 1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A2\'\'", //name
|
||||
(complex double []) {1, 1, 1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1, -1, -1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"B2\'", //name
|
||||
(complex double []) {1, -1, 1, -1, 1, -1, 1, -1, -1, 1, -1, 1, -1, 1, -1, 1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A1\'\'", //name
|
||||
(complex double []) {1, 1, 1, 1, -1, -1, -1, -1, 1, 1, 1, 1, -1, -1, -1, -1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A2\'", //name
|
||||
(complex double []) {1, 1, 1, 1, -1, -1, -1, -1, -1, -1, -1, -1, 1, 1, 1, 1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"B2\'\'", //name
|
||||
(complex double []) {1, -1, 1, -1, -1, 1, -1, 1, -1, 1, -1, 1, 1, -1, 1, -1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A1\'", //name
|
||||
(complex double []) {1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1} // m
|
||||
},
|
||||
} // end of irreps
|
||||
};
|
||||
|
||||
|
|
@ -463,184 +737,110 @@ const qpms_finite_group_t QPMS_FINITE_GROUP_trivial_g = {
|
|||
} // end of irreps
|
||||
};
|
||||
|
||||
const qpms_finite_group_t QPMS_FINITE_GROUP_C4v = {
|
||||
"C4v", // name
|
||||
8, // order
|
||||
const qpms_finite_group_t QPMS_FINITE_GROUP_x_and_z_flip = {
|
||||
"x_and_z_flip", // name
|
||||
4, // order
|
||||
0, // idi
|
||||
(qpms_gmi_t[]) { // mt
|
||||
0, 1, 2, 3, 4, 5, 6, 7,
|
||||
1, 2, 3, 0, 7, 4, 5, 6,
|
||||
2, 3, 0, 1, 6, 7, 4, 5,
|
||||
3, 0, 1, 2, 5, 6, 7, 4,
|
||||
4, 5, 6, 7, 0, 1, 2, 3,
|
||||
5, 6, 7, 4, 3, 0, 1, 2,
|
||||
6, 7, 4, 5, 2, 3, 0, 1,
|
||||
7, 4, 5, 6, 1, 2, 3, 0,
|
||||
0, 1, 2, 3,
|
||||
1, 0, 3, 2,
|
||||
2, 3, 0, 1,
|
||||
3, 2, 1, 0,
|
||||
},
|
||||
(qpms_gmi_t[]) { // invi
|
||||
0, 3, 2, 1, 4, 5, 6, 7
|
||||
0, 1, 2, 3
|
||||
},
|
||||
(qpms_gmi_t[]) {1, 7}, // gens
|
||||
(qpms_gmi_t[]) {1, 3}, // gens
|
||||
2, // ngens
|
||||
(qpms_permutation_t[]){ // permrep
|
||||
"(3)",
|
||||
"(0 1 2 3)",
|
||||
"(0 2)(1 3)",
|
||||
"(0 3 2 1)",
|
||||
"(3)(0 2)",
|
||||
"(0 3)(1 2)",
|
||||
"(1 3)",
|
||||
"(3)(0 1)",
|
||||
"(0 1)(2 3)",
|
||||
"(2 3)",
|
||||
},
|
||||
NULL, // elemlabels
|
||||
4, // permrep_nelem
|
||||
(qpms_irot3_t[]) { // rep3d
|
||||
{{1.0+0.0*I, 0.0+0.0*I}, 1},
|
||||
{{0.7071067811865476+0.7071067811865475*I, 0.0+0.0*I}, 1},
|
||||
{{2.220446049250313e-16+1.0*I, 0.0+0.0*I}, 1},
|
||||
{{-0.7071067811865474+0.7071067811865477*I, 0.0+0.0*I}, 1},
|
||||
{{0.0+0.0*I, 0.7071067811865477-0.7071067811865474*I}, -1},
|
||||
{{0.0+0.0*I, 1.0+2.220446049250313e-16*I}, -1},
|
||||
{{0.0+0.0*I, 0.7071067811865475+0.7071067811865476*I}, -1},
|
||||
{{0.0+0.0*I, 0.0+1.0*I}, -1},
|
||||
},
|
||||
5, // nirreps
|
||||
(struct qpms_finite_group_irrep_t[]) { // irreps
|
||||
{
|
||||
2, // dim
|
||||
"E", //name
|
||||
(complex double []) {
|
||||
// (3)
|
||||
1.0, 0.0,
|
||||
0.0, 1.0,
|
||||
// (0 1 2 3)
|
||||
0.0, -1.0,
|
||||
1.0, 0.0,
|
||||
// (0 2)(1 3)
|
||||
-1.0, 0.0,
|
||||
0.0, -1.0,
|
||||
// (0 3 2 1)
|
||||
0.0, 1.0,
|
||||
-1.0, 0.0,
|
||||
// (3)(0 2)
|
||||
0.0, 1.0,
|
||||
1.0, 0.0,
|
||||
// (0 3)(1 2)
|
||||
1.0, 0.0,
|
||||
0.0, -1.0,
|
||||
// (1 3)
|
||||
0.0, -1.0,
|
||||
-1.0, 0.0,
|
||||
// (0 1)(2 3)
|
||||
-1.0, 0.0,
|
||||
0.0, 1.0,
|
||||
}
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A1", //name
|
||||
(complex double []) {1, 1, 1, 1, 1, 1, 1, 1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"B2", //name
|
||||
(complex double []) {1, -1, 1, -1, 1, -1, 1, -1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"B1", //name
|
||||
(complex double []) {1, -1, 1, -1, -1, 1, -1, 1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A2", //name
|
||||
(complex double []) {1, 1, 1, 1, -1, -1, -1, -1} // m
|
||||
},
|
||||
} // end of irreps
|
||||
};
|
||||
|
||||
const qpms_finite_group_t QPMS_FINITE_GROUP_D2h = {
|
||||
"D2h", // name
|
||||
8, // order
|
||||
0, // idi
|
||||
(qpms_gmi_t[]) { // mt
|
||||
0, 1, 2, 3, 4, 5, 6, 7,
|
||||
1, 0, 3, 2, 5, 4, 7, 6,
|
||||
2, 3, 0, 1, 6, 7, 4, 5,
|
||||
3, 2, 1, 0, 7, 6, 5, 4,
|
||||
4, 5, 6, 7, 0, 1, 2, 3,
|
||||
5, 4, 7, 6, 1, 0, 3, 2,
|
||||
6, 7, 4, 5, 2, 3, 0, 1,
|
||||
7, 6, 5, 4, 3, 2, 1, 0,
|
||||
},
|
||||
(qpms_gmi_t[]) { // invi
|
||||
0, 1, 2, 3, 4, 5, 6, 7
|
||||
},
|
||||
(qpms_gmi_t[]) {1, 3, 7}, // gens
|
||||
3, // ngens
|
||||
(qpms_permutation_t[]){ // permrep
|
||||
"(5)",
|
||||
"(5)(0 1)(2 3)",
|
||||
"(5)(0 2)(1 3)",
|
||||
"(5)(0 3)(1 2)",
|
||||
"(0 3)(1 2)(4 5)",
|
||||
"(0 2)(1 3)(4 5)",
|
||||
"(0 1)(2 3)(4 5)",
|
||||
"(4 5)",
|
||||
},
|
||||
NULL, // elemlabels
|
||||
6, // permrep_nelem
|
||||
(qpms_irot3_t[]) { // rep3d
|
||||
{{1.0+0.0*I, 0.0+0.0*I}, 1},
|
||||
{{0.0+0.0*I, 0.0+1.0*I}, -1},
|
||||
{{0.0+1.0*I, 0.0+0.0*I}, 1},
|
||||
{{0.0+0.0*I, 1.0+0.0*I}, -1},
|
||||
{{0.0+0.0*I, 0.0+1.0*I}, 1},
|
||||
{{-1.0+0.0*I, 0.0+0.0*I}, -1},
|
||||
{{0.0+0.0*I, -1.0+0.0*I}, 1},
|
||||
{{0.0+1.0*I, 0.0+0.0*I}, -1},
|
||||
},
|
||||
8, // nirreps
|
||||
4, // nirreps
|
||||
(struct qpms_finite_group_irrep_t[]) { // irreps
|
||||
{
|
||||
1, // dim
|
||||
"B1\'\'", //name
|
||||
(complex double []) {1, -1, -1, 1, -1, 1, 1, -1} // m
|
||||
"P\'\'", //name
|
||||
(complex double []) {1, -1, 1, -1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A2\'\'", //name
|
||||
(complex double []) {1, 1, 1, 1, -1, -1, -1, -1} // m
|
||||
"P\'", //name
|
||||
(complex double []) {1, 1, 1, 1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"B1\'", //name
|
||||
(complex double []) {1, 1, -1, -1, -1, -1, 1, 1} // m
|
||||
"R\'\'", //name
|
||||
(complex double []) {1, 1, -1, -1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A2\'", //name
|
||||
(complex double []) {1, -1, 1, -1, -1, 1, -1, 1} // m
|
||||
"R\'", //name
|
||||
(complex double []) {1, -1, -1, 1} // m
|
||||
},
|
||||
} // end of irreps
|
||||
};
|
||||
|
||||
const qpms_finite_group_t QPMS_FINITE_GROUP_y_and_z_flip = {
|
||||
"y_and_z_flip", // name
|
||||
4, // order
|
||||
0, // idi
|
||||
(qpms_gmi_t[]) { // mt
|
||||
0, 1, 2, 3,
|
||||
1, 0, 3, 2,
|
||||
2, 3, 0, 1,
|
||||
3, 2, 1, 0,
|
||||
},
|
||||
(qpms_gmi_t[]) { // invi
|
||||
0, 1, 2, 3
|
||||
},
|
||||
(qpms_gmi_t[]) {1, 3}, // gens
|
||||
2, // ngens
|
||||
(qpms_permutation_t[]){ // permrep
|
||||
"(3)",
|
||||
"(3)(0 1)",
|
||||
"(0 1)(2 3)",
|
||||
"(2 3)",
|
||||
},
|
||||
NULL, // elemlabels
|
||||
4, // permrep_nelem
|
||||
(qpms_irot3_t[]) { // rep3d
|
||||
{{1.0+0.0*I, 0.0+0.0*I}, 1},
|
||||
{{0.0+0.0*I, 1.0+0.0*I}, -1},
|
||||
{{0.0+0.0*I, 0.0+1.0*I}, 1},
|
||||
{{0.0+1.0*I, 0.0+0.0*I}, -1},
|
||||
},
|
||||
4, // nirreps
|
||||
(struct qpms_finite_group_irrep_t[]) { // irreps
|
||||
{
|
||||
1, // dim
|
||||
"P\'\'", //name
|
||||
(complex double []) {1, -1, 1, -1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A1\'\'", //name
|
||||
(complex double []) {1, -1, 1, -1, 1, -1, 1, -1} // m
|
||||
"P\'", //name
|
||||
(complex double []) {1, 1, 1, 1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"B2\'", //name
|
||||
(complex double []) {1, -1, -1, 1, 1, -1, -1, 1} // m
|
||||
"R\'\'", //name
|
||||
(complex double []) {1, 1, -1, -1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"B2\'\'", //name
|
||||
(complex double []) {1, 1, -1, -1, 1, 1, -1, -1} // m
|
||||
},
|
||||
{
|
||||
1, // dim
|
||||
"A1\'", //name
|
||||
(complex double []) {1, 1, 1, 1, 1, 1, 1, 1} // m
|
||||
"R\'", //name
|
||||
(complex double []) {1, -1, -1, 1} // m
|
||||
},
|
||||
} // end of irreps
|
||||
};
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
#ifndef STATICGROUPS_H
|
||||
#define STATICGROUPS_H
|
||||
#include <qpms/groups.h>
|
||||
extern const qpms_finite_group_t QPMS_FINITE_GROUP_C2;
|
||||
extern const qpms_finite_group_t QPMS_FINITE_GROUP_C2v;
|
||||
extern const qpms_finite_group_t QPMS_FINITE_GROUP_trivial_g;
|
||||
extern const qpms_finite_group_t QPMS_FINITE_GROUP_C4;
|
||||
extern const qpms_finite_group_t QPMS_FINITE_GROUP_C4v;
|
||||
extern const qpms_finite_group_t QPMS_FINITE_GROUP_D3h;
|
||||
extern const qpms_finite_group_t QPMS_FINITE_GROUP_D2h;
|
||||
extern const qpms_finite_group_t QPMS_FINITE_GROUP_D4h;
|
||||
extern const qpms_finite_group_t QPMS_FINITE_GROUP_x_and_z_flip;
|
||||
extern const qpms_finite_group_t QPMS_FINITE_GROUP_y_and_z_flip;
|
||||
#endif
|
||||
|
|
|
|||
Loading…
Reference in New Issue