from qpms import Particle, CTMatrix, BaseSpec, FinitePointGroup, ScatteringSystem from qpms.symmetries import point_group_info import numpy as np sym = FinitePointGroup(point_group_info['D3h']) bspec2 = BaseSpec(lMax=2) bspec1 = BaseSpec(lMax=1) t1 = CTMatrix(bspec1, np.diag(np.random.random(len(bspec1)))) t2 = CTMatrix(bspec2, np.diag(np.random.random(len(bspec2)))) p1 = Particle((1,2,),t1) p2 = Particle((1,2,3),t1) p3 = Particle((0.1,2),t2) ss = ScatteringSystem([p1, p2, p3], sym) #print(ss.fecv_size, ss.saecv_sizes, ss.nirreps, ss.nirrep_names) fullvector = np.random.rand(ss.fecv_size) + 1j*np.random.rand(ss.fecv_size) packedvectors = [(iri, ss.pack_vector(fullvector, iri)) for iri in range(ss.nirreps)] unpackedvectors = np.array([ss.unpack_vector(v[1], v[0]) for v in packedvectors]) rec_fullvector = np.sum(unpackedvectors, axis=0) thediff = np.amax(abs(rec_fullvector-fullvector)) assert(thediff < 1e-14) packedmatrices = list() for iri in range(ss.nirreps): d = ss.saecv_sizes[iri] m = np.random.rand(d,d)+1j*np.random.rand(d,d) packedmatrices.append((iri,m)) 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)))