#!/usr/bin/env python3 # coding: utf-8 from qpms import Particle, CTMatrix, BaseSpec, FinitePointGroup, ScatteringSystem, TMatrixInterpolator, eV, hbar, c, MaterialInterpolator, scatsystem_set_nthreads from qpms.symmetries import point_group_info import numpy as np import os import sys if 'SLURM_CPUS_PER_TASK' in os.environ: scatsystem_set_nthreads(os.environ['SLURM_CPUS_PER_TASK']) nm = 1e-9 rewrite_output = '--rewrite-output' in sys.argv radiusfactor = float(sys.argv[5]) cyr_part_height = 50*nm cyr_part_radius = 50*nm cyr_part_volume = cyr_part_height * np.pi * cyr_part_radius**2 eqv_sph_radius = (3/4/np.pi*cyr_part_volume)**(1/3) * radiusfactor 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' materialfile = '/home/necadam1/wrkdir/repo/refractiveindex.info-database/database/data/main/Au/Johnson.yml' #outputdatadir = '/home/necadam1/wrkdir/AaroBECfinite_new' #outputdatadir = '/u/46/necadam1/unix/project/AaroBECfinite_sph' outputdatadir = '/home/necadam1/wrkdir/AaroBECfinite_fatsph' os.makedirs(outputdatadir, exist_ok = True) mi = MaterialInterpolator(materialfile) #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 = 1.52 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) tmatrix = CTMatrix.spherical_perm(bspec, eqv_sph_radius, omega, mi(omega), n**2) 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): destpath = os.path.join(outputdatadir, 'Nx%d_Ny%d_%geV_ir%d_r%gnm.npz'%(Nx, Ny, omega/eV*hbar, iri, eqv_sph_radius/nm)) if os.path.isfile(destpath) and not rewrite_output: print(destpath, 'already exists, skipping') continue mm_iri = ss.modeproblem_matrix_packed(k, iri) U, S, Vh = np.linalg.svd(mm_iri) del U print(iri, ss.irrep_names[iri], S[-1]) starti = max(0,len(S) - np.searchsorted(S[::-1], sv_threshold, side='left')-1) np.savez(destpath, S=S[starti:], omega=omega, Vh = Vh[starti:], iri=iri, Nx = Nx, Ny= Ny ) del S del Vh # Don't forget to conjugate Vh before transforming it to the full vector!