diff --git a/qpms/scatsystem.c b/qpms/scatsystem.c index bef6c02..763fef9 100644 --- a/qpms/scatsystem.c +++ b/qpms/scatsystem.c @@ -839,16 +839,16 @@ complex double *qpms_scatsys_irrep_pack_matrix(complex double *target_packed, particle_fullsizeR /*M*/, orbit_packedsizeC /*N*/, particle_fullsizeC /*K*/, &one /*alpha*/, orig_full + full_len*fullvec_offsetR + fullvec_offsetC/*A*/, full_len/*ldA*/, - omC + full_len*packed_orbit_offsetC + fullvec_offsetC /*B*/, - full_len/*ldB*/, &zero /*beta*/, + 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 + full_len*packed_orbit_offsetR + fullvec_offsetR/*A*/, - full_len/*ldA*/, - tmp /*B*/, particle_fullsizeR /*ldB*/, &one /*beta*/, + &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*/); @@ -913,21 +913,21 @@ complex double *qpms_scatsys_irrep_unpack_matrix(complex double *target_full, // This is the orbit-level matrix projecting the whole orbit onto the irrep. const complex double *omC = otC->irbases + otC->irbase_offsets[iri]; // tmp = P U - // tmp[oiR|piR,piC] = ∑_K M[piR,K] U*[K,piC] + // 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 + full_len*packed_orbit_offsetC + fullvec_offsetC /*B*/, - full_len/*ldB*/, &zero /*beta*/, + omC + opiC*particle_fullsizeC /*B*/, + orbit_fullsizeC/*ldB*/, &zero /*beta*/, tmp /*C*/, particle_fullsizeC /*LDC*/); - // target[oiR|piR,oiC|piC] += U[...] tmp[...] + // target[oiR|piR,oiC|piC] += U*[...] tmp[...] cblas_zgemm(CblasRowMajor, CblasConjTrans, CblasNoTrans, particle_fullsizeR /*M*/, particle_fullsizeC /*N*/, orbit_packedsizeR /*K*/, - &one /*alpha*/, omR + full_len*packed_orbit_offsetR + fullvec_offsetR/*A*/, - packed_len/*ldA*/, - tmp /*B*/, orbit_packedsizeR /*ldB*/, &one /*beta*/, + &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*/); @@ -952,6 +952,7 @@ complex double *qpms_scatsys_irrep_pack_vector(complex double *target_packed, memset(target_packed, 0, packedlen*sizeof(complex double)); const complex double one = 1; + const size_t full_len = ss->fecv_size; size_t fullvec_offset = 0; for(qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi) { @@ -992,6 +993,7 @@ complex double *qpms_scatsys_irrep_unpack_vector(complex double *target_full, if (!add) memset(target_full, 0, full_len*sizeof(complex double)); const complex double one = 1; + const size_t packedlen = ss->saecv_sizes[iri]; size_t fullvec_offset = 0; for(qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi) { diff --git a/tests/scatsys.py b/tests/scatsys.py index 4d5c419..e79bd2f 100644 --- a/tests/scatsys.py +++ b/tests/scatsys.py @@ -30,3 +30,9 @@ for iri in range(ss.nirreps): fullmatrix = np.zeros((ss.fecv_size, ss.fecv_size), dtype=complex) for iri, m in packedmatrices: fullmatrix += ss.unpack_matrix(m, iri) + +for iri, m in packedmatrices: + print (m.shape) + repackedmatrix = ss.pack_matrix(fullmatrix,iri) + print(np.amax(abs(repackedmatrix-m))) +