misc/finiterectlat-scatter.py

   1 #!/usr/bin/env python3
   2
   3 import math
   4 pi = math.pi
   5 from qpms.argproc import ArgParser
   6
   7
   8 ap = ArgParser(['rectlattice2d_finite', 'single_particle', 'single_lMax', 'omega_seq_real_ng', 'planewave'])
   9 ap.add_argument("-o", "--output", type=str, required=False, help='output path (if not provided, will be generated automatically)')
  10 ap.add_argument("-O", "--plot-out", type=str, required=False, help="path to plot output (optional)")
  11 ap.add_argument("-P", "--plot", action='store_true', help="if -p not given, plot to a default path")
  12 ap.add_argument("-g", "--save-gradually", action='store_true', help="saves the partial result after computing each irrep")
  13
  14
  15 a=ap.parse_args()
  16
  17 import logging
  18 logging.basicConfig(format='%(asctime)s %(message)s', level=logging.INFO)
  19
  20 import numpy as np
  21 import qpms
  22 from qpms.qpms_p import cart2sph, sph2cart, sph_loccart2cart, sph_loccart_basis
  23 from qpms.cybspec import BaseSpec
  24 from qpms.cytmatrices import CTMatrix, TMatrixGenerator
  25 from qpms.qpms_c import Particle
  26 from qpms.cymaterials import EpsMu, EpsMuGenerator, LorentzDrudeModel, lorentz_drude
  27 from qpms.cycommon import DebugFlags, dbgmsg_enable
  28 from qpms import FinitePointGroup, ScatteringSystem, BesselType, eV, hbar
  29 from qpms.symmetries import point_group_info
  30 eh = eV/hbar
  31
  32 dbgmsg_enable(DebugFlags.INTEGRATION)
  33
  34 Nx, Ny = a.size
  35 px, py = a.period
  36
  37 particlestr = ("sph" if a.height is None else "cyl") + ("_r%gnm" % (a.radius*1e9))
  38 if a.height is not None: particlestr += "_h%gnm" % (a.height * 1e9)
  39 defaultprefix = "%s_p%gnmx%gnm_%dx%d_m%s_bg%s_φ%gπ_θ(%g_%g)π_ψ%gπ_χ%gπ_f%s_L%d" % (
  40     particlestr, px*1e9, py*1e9, Nx, Ny, str(a.material), str(a.background), a.phi/pi, np.amin(a.theta)/pi, np.amax(a.theta)/pi, a.psi/pi, a.chi/pi, ap.omega_descr, a.lMax, )
  41 logging.info("Default file prefix: %s" % defaultprefix)
  42
  43
  44 #Particle positions
  45 orig_x = (np.arange(Nx/2) + (0 if (Nx % 2) else .5)) * px
  46 orig_y = (np.arange(Ny/2) + (0 if (Ny % 2) else .5)) * py
  47
  48 orig_xy = np.stack(np.meshgrid(orig_x, orig_y), axis = -1)
  49
  50 bspec = BaseSpec(lMax = a.lMax)
  51 particles= [Particle(orig_xy[i], ap.tmgen, bspec=bspec) for i in np.ndindex(orig_xy.shape[:-1])]
  52
  53 sym = FinitePointGroup(point_group_info['D2h'])
  54 ss, ssw = ScatteringSystem.create(particles, ap.background_emg, ap.allomegas[0], sym=sym)
  55
  56
  57 ## Plane wave data
  58 a.theta = np.atleast_1d(np.array(a.theta))
  59 dir_sph_list = np.stack((np.broadcast_to(1, a.theta.shape), a.theta, np.broadcast_to(a.phi, a.theta.shape)), axis=-1)
  60 sψ, cψ = math.sin(a.psi), math.cos(a.psi)
  61 sχ, cχ = math.sin(a.chi), math.cos(a.chi)
  62 E_sph = (0., cψ*cχ + 1j*sψ*sχ, sψ*cχ + 1j*cψ*sχ)
  63
  64 dir_cart_list = sph2cart(dir_sph_list)
  65 E_cart_list = sph_loccart2cart(E_sph, dir_sph_list)
  66
  67 nfreq = len(ap.allomegas)
  68 ndir = a.theta.shape[0]
  69
  70 k_cart_arr = np.empty((nfreq, ndir, 3), dtype=float)
  71 wavenumbers = np.empty((nfreq,), dtype=float)
  72
  73 σ_ext_arr_ir = np.empty((nfreq, ndir, ss.nirreps), dtype=float)
  74 σ_scat_arr_ir = np.empty((nfreq, ndir, ss.nirreps), dtype=float)
  75
  76 outfile_tmp = defaultprefix + ".tmp" if a.output is None else a.output + ".tmp"
  77
  78 for i, omega in enumerate(ap.allomegas):
  79     logging.info("Processing frequency %g eV" % (omega / eV,))
  80     if i != 0:
  81         ssw = ss(omega)
  82     if ssw.wavenumber.imag != 0:
  83         warnings.warn("The background medium wavenumber has non-zero imaginary part. Don't expect emaningful results for cross sections.")
  84     wavenumber = ssw.wavenumber.real
  85     wavenumbers[i] = wavenumber
  86
  87     k_sph_list = np.array(dir_sph_list, copy=True)
  88     k_sph_list[:,0] = wavenumber
  89
  90     k_cart_arr[i] = sph2cart(k_sph_list)
  91
  92     for iri in range(ss.nirreps):
  93         logging.info("processing irrep %d/%d" % (iri, ss.nirreps))
  94         LU = None # to trigger garbage collection before the next call
  95         translation_matrix = None
  96         LU = ssw.scatter_solver(iri)
  97         logging.info("LU solver created")
  98         translation_matrix = ssw.translation_matrix_packed(iri, BesselType.REGULAR) + np.eye(ss.saecv_sizes[iri])
  99         logging.info("auxillary translation matrix created")
 100
 101         for j in range(ndir):
 102             k_cart = k_cart_arr[i,j]
 103             # the following two could be calculated only once, but probably not a big deal
 104             ã = ss.planewave_full(k_cart=k_cart_arr[i,j], E_cart=E_cart_list[j])
 105             Tã = ssw.apply_Tmatrices_full(ã)
 106
 107             Tãi = ss.pack_vector(Tã, iri)
 108             ãi = ss.pack_vector(ã, iri)
 109             fi = LU(Tãi)
 110             σ_ext_arr_ir[i, j, iri] = -np.vdot(ãi, fi).real/wavenumber**2
 111             σ_scat_arr_ir[i, j, iri] = np.vdot(fi,np.dot(translation_matrix, fi)).real/wavenumber**2
 112         if a.save_gradually:
 113             iriout = outfile_tmp + ".%d.%d" % (i, iri)
 114             np.savez(iriout, omegai=i, iri=iri, meta={**vars(a), 'qpms_version' : qpms.__version__()}, omega=omega, k_sph=k_sph_list, k_cart = k_cart_arr, E_cart=E_cart_list, E_sph=np.array(E_sph),
 115                      wavenumber=wavenumber, σ_ext_list_ir=σ_ext_arr_ir[i,:,iri], σ_scat_list_ir=σ_scat_list_ir[i,:,iri])
 116             logging.info("partial results saved to %s"%iriout)
 117
 118 σ_abs_arr_ir = σ_ext_arr_ir - σ_scat_arr_ir
 119 σ_abs_arr = np.sum(σ_abs_arr_ir, axis=-1)
 120 σ_scat_arr = np.sum(σ_scat_arr_ir, axis=-1)
 121 σ_ext_arr = np.sum(σ_ext_arr_ir, axis=-1)
 122
 123
 124 outfile = defaultprefix + ".npz" if a.output is None else a.output
 125 np.savez(outfile, meta={**vars(a), 'qpms_version' : qpms.__version__()},
 126         k_sph=k_sph_list, k_cart = k_cart_arr, E_cart=E_cart_list, E_sph=np.array(E_sph),
 127         σ_ext=σ_ext_arr,σ_abs=σ_abs_arr,σ_scat=σ_scat_arr,
 128         σ_ext_ir=σ_ext_arr_ir,σ_abs_ir=σ_abs_arr_ir,σ_scat_ir=σ_scat_arr_ir, omega=ap.allomegas, wavenumbers=wavenumbers
 129        )
 130 logging.info("Saved to %s" % outfile)
 131
 132 if a.plot or (a.plot_out is not None):
 133     import matplotlib
 134     from matplotlib.backends.backend_pdf import PdfPages
 135     matplotlib.use('pdf')
 136     from matplotlib import pyplot as plt
 137     from scipy.interpolate import griddata
 138
 139     plotfile = defaultprefix + ".pdf" if a.plot_out is None else a.plot_out
 140     with PdfPages(plotfile) as pdf:
 141         ipm = 'nearest'
 142         sintheta = np.sin(a.theta)
 143         if False: #len(ap.omega_ranges) != 0:
 144             # angle plot ---------------------------------
 145             fig = plt.figure(figsize=(210/25.4, 297/25.4))
 146             vmax = max(np.amax(σ_ext_arr), np.amax(σ_scat_arr), np.amax(σ_abs_arr))
 147             vmin = min(np.amin(σ_ext_arr), np.amin(σ_scat_arr), np.amin(σ_abs_arr))
 148
 149             ax = fig.add_subplot(311)
 150             ax.pcolormesh(a.theta, ap.allomegas/eh, σ_ext_arr, vmin=vmin, vmax=vmax)
 151             ax.set_xlabel('$\\theta$')
 152             ax.set_ylabel('$\\hbar\\omega / \\mathrm{eV}$')
 153             ax.set_title('$\\sigma_\\mathrm{ext}$')
 154
 155             ax = fig.add_subplot(312)
 156             ax.pcolormesh(a.theta, ap.allomegas/eh, σ_scat_arr, vmin=vmin, vmax=vmax)
 157             ax.set_xlabel('$\\theta$')
 158             ax.set_ylabel('$\\hbar\\omega / \\mathrm{eV}$')
 159             ax.set_title('$\\sigma_\\mathrm{scat}$')
 160
 161             ax = fig.add_subplot(313)
 162             im = ax.pcolormesh(a.theta, ap.allomegas/eh, σ_abs_arr, vmin=vmin, vmax=vmax)
 163             ax.set_xlabel('$\\theta$')
 164             ax.set_ylabel('$\\hbar\\omega / \\mathrm{eV}$')
 165             ax.set_title('$\\sigma_\\mathrm{abs}$')
 166
 167
 168             fig.subplots_adjust(right=0.8)
 169             fig.colorbar(im, cax = fig.add_axes([0.85, 0.15, 0.05, 0.7]))
 170
 171             pdf.savefig(fig)
 172             plt.close(fig)
 173
 174         if len(ap.omega_ranges) != 0:
 175             # "k-space" plot -----------------------------
 176             domega = np.amin(np.diff(ap.allomegas))
 177             dsintheta = np.amin(abs(np.diff(sintheta)))
 178             dk = dsintheta * wavenumbers[0]
 179
 180             # target image grid
 181             grid_y, grid_x = np.mgrid[ap.allomegas[0] : ap.allomegas[-1] : domega, np.amin(sintheta) * wavenumbers[-1] : np.amax(sintheta) * wavenumbers[-1] : dk]
 182             imextent = (np.amin(sintheta) * wavenumbers[-1] / 1e6, np.amax(sintheta) * wavenumbers[-1] / 1e6, ap.allomegas[0] / eh, ap.allomegas[-1] / eh)
 183
 184             # source coordinates for griddata
 185             ktheta = sintheta[None, :] * wavenumbers[:, None]
 186             omegapoints = np.broadcast_to(ap.allomegas[:, None], ktheta.shape)
 187             points = np.stack( (ktheta.flatten(), omegapoints.flatten()), axis = -1)
 188
 189             fig = plt.figure(figsize=(210/25.4, 297/25.4))
 190             vmax = np.amax(σ_ext_arr)
 191
 192             ax = fig.add_subplot(311)
 193             grid_z = griddata(points, σ_ext_arr.flatten(), (grid_x, grid_y), method = ipm)
 194             ax.imshow(grid_z, extent = imextent, origin = 'lower', vmin = 0, vmax = vmax, aspect = 'auto', interpolation='none')
 195             ax.set_xlabel('$k_\\theta / \\mathrm{\\mu m^{-1}}$')
 196             ax.set_ylabel('$\\hbar\\omega / \\mathrm{eV}$')
 197             ax.set_title('$\\sigma_\\mathrm{ext}$')
 198
 199             ax = fig.add_subplot(312)
 200             grid_z = griddata(points, σ_scat_arr.flatten(), (grid_x, grid_y), method = ipm)
 201             ax.imshow(grid_z, extent = imextent, origin = 'lower', vmin = 0, vmax = vmax, aspect = 'auto', interpolation='none')
 202             ax.set_xlabel('$k_\\theta / \\mathrm{\\mu m^{-1}}$')
 203             ax.set_ylabel('$\\hbar\\omega / \\mathrm{eV}$')
 204             ax.set_title('$\\sigma_\\mathrm{scat}$')
 205
 206             ax = fig.add_subplot(313)
 207             grid_z = griddata(points, σ_abs_arr.flatten(), (grid_x, grid_y), method = ipm)
 208             im = ax.imshow(grid_z, extent = imextent, origin = 'lower', vmin = 0, vmax = vmax, aspect = 'auto', interpolation='none')
 209             ax.set_xlabel('$k_\\theta / \\mathrm{\\mu m^{-1}}$')
 210             ax.set_ylabel('$\\hbar\\omega / \\mathrm{eV}$')
 211             ax.set_title('$\\sigma_\\mathrm{abs}$')
 212
 213             fig.subplots_adjust(right=0.8)
 214             fig.colorbar(im, cax = fig.add_axes([0.85, 0.15, 0.05, 0.7]))
 215
 216             pdf.savefig(fig)
 217             plt.close(fig)
 218
 219         for omega in ap.omega_singles:
 220             i = np.searchsorted(ap.allomegas, omega)
 221
 222             fig = plt.figure()
 223             fig.suptitle("%g eV" % (omega / eh))
 224             ax = fig.add_subplot(111)
 225             sintheta = np.sin(a.theta)
 226             ax.plot(sintheta, σ_ext_arr[i]*1e12,label='$\sigma_\mathrm{ext}$')
 227             ax.plot(sintheta, σ_scat_arr[i]*1e12, label='$\sigma_\mathrm{scat}$')
 228             ax.plot(sintheta, σ_abs_arr[i]*1e12, label='$\sigma_\mathrm{abs}$')
 229             ax.legend()
 230             ax.set_xlabel('$\sin\\theta$')
 231             ax.set_ylabel('$\sigma/\mathrm{\mu m^2}$')
 232
 233             pdf.savefig(fig)
 234             plt.close(fig)
 235         annotate_pdf_metadata(pdf, scriptname="finiterectlat-scatter.py")
 236
 237
 238 exit(0)
 239