diff --git a/finite_systems.md b/finite_systems.md index ac50937..c623c51 100644 --- a/finite_systems.md +++ b/finite_systems.md @@ -1,3 +1,68 @@ Using QPMS library for simulating finite systems ================================================ +The main C API for finite systems is defined in [scatsystem.h][], and the +most relevant parts are wrapped into python modules. The central data structure +defining the system of scatterers is [qpms_scatsys_t][], +which holds information about particle positions and their T-matrices +(provided by user) and about the symmetries of the system. Specifically, it +keeps track about the symmetry group and how the particles transform +under the symmetry operations. + + + +``` +#!/usr/bin/env python +from qpms import Particle, CTMatrix, BaseSpec, FinitePointGroup, ScatteringSystem, TMatrixInterpolator, eV, hbar, c +from qpms.symmetries import point_group_info +import numpy as np +import os +import sys +nm = 1e-9 + +sym = FinitePointGroup(point_group_info['D2h']) +bspec = BaseSpec(lMax = 2) +tmfile = '/m/phys/project/qd/Marek/tmatrix-experiments/Cylinder/AaroBEC/cylinder_50nm_lMax4_cleaned.TMatrix' +#outputdatadir = '/home/necadam1/wrkdir/AaroBECfinite_new' +outputdatadir = '/u/46/necadam1/unix/project/AaroBECfinite_new' +os.makedirs(outputdatadir, exist_ok = True) +interp = TMatrixInterpolator(tmfile, bspec, symmetrise = sym, atol = 1e-8) +# There is only one t-matrix in the system for each frequency. We initialize the matrix with the lowest frequency data. +# Later, we can replace it using the tmatrix[...] = interp(freq) and s.update_tmatrices NOT YET; TODO + +omega = float(sys.argv[3]) * eV/hbar +sv_threshold = float(sys.argv[4]) + +# Now place the particles and set background index. +px = 571*nm; py = 621*nm +n = 1.51 +Nx = int(sys.argv[1]) +Ny = int(sys.argv[2]) + +orig_x = (np.arange(Nx/2) + (0 if (Nx % 2) else .5)) * px +orig_y = (np.arange(Ny/2) + (0 if (Ny % 2) else .5)) * py + +orig_xy = np.stack(np.meshgrid(orig_x, orig_y), axis = -1) + +tmatrix = interp(omega) +particles = [Particle(orig_xy[i], tmatrix) for i in np.ndindex(orig_xy.shape[:-1])] + + +ss = ScatteringSystem(particles, sym) + + +k = n * omega / c + + +for iri in range(ss.nirreps): + mm_iri = ss.modeproblem_matrix_packed(k, iri) + U, S, Vh = np.linalg.svd(mm_iri) + print(iri, ss.irrep_names[iri], S[-1]) + starti = max(0,len(S) - np.searchsorted(S[::-1], sv_threshold, side='left')-1) + np.savez(os.path.join(outputdatadir, 'Nx%d_Ny%d_%geV_ir%d.npz'%(Nx, Ny, omega/eV*hbar, iri)), + S=S[starti:], omega=omega, Vh = Vh[starti:], iri=iri, Nx = Nx, Ny= Ny ) + # Don't forget to conjugate Vh before transforming it to the full vector! +``` + +[scatsystem.h]: @ref scatsystem.h +[qpms_scatsys_t]: @ref qpms_scatsys_t