misc/infiniterectlat-scatter.py

   1 #!/usr/bin/env python3
   2
   3 import math
   4 pi = math.pi
   5 from qpms.argproc import ArgParser, annotate_pdf_metadata
   6
   7 ap = ArgParser(['rectlattice2d', 'single_particle', 'single_lMax', 'omega_seq_real_ng', 'planewave'])
   8 ap.add_argument("-o", "--output", type=str, required=False, help='output path (if not provided, will be generated automatically)')
   9 ap.add_argument("-O", "--plot-out", type=str, required=False, help="path to plot output (optional)")
  10 ap.add_argument("-P", "--plot", action='store_true', help="if -p not given, plot to a default path")
  11 #ap.add_argument("-g", "--save-gradually", action='store_true', help="saves the partial result after computing each irrep")
  12
  13
  14 a=ap.parse_args()
  15
  16 import logging
  17 logging.basicConfig(format='%(asctime)s %(message)s', level=logging.INFO)
  18
  19 import numpy as np
  20 import qpms
  21 from qpms.qpms_p import cart2sph, sph2cart, sph_loccart2cart, sph_loccart_basis
  22 import warnings
  23 from qpms.cybspec import BaseSpec
  24 from qpms.cytmatrices import CTMatrix, TMatrixGenerator
  25 from qpms.qpms_c import Particle, pgsl_ignore_error
  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 eh = eV/hbar
  30
  31 dbgmsg_enable(DebugFlags.INTEGRATION)
  32
  33 px, py = a.period
  34
  35 particlestr = ("sph" if a.height is None else "cyl") + ("_r%gnm" % (a.radius*1e9))
  36 if a.height is not None: particlestr += "_h%gnm" % (a.height * 1e9)
  37 defaultprefix = "%s_p%gnmx%gnm_m%s_bg%s_φ%g_θ(%g_%g)π_ψ%gπ_χ%gπ_f%s_L%d" % (
  38     particlestr, px*1e9, py*1e9, 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)
  39 logging.info("Default file prefix: %s" % defaultprefix)
  40
  41
  42 a1 = ap.direct_basis[0]
  43 a2 = ap.direct_basis[1]
  44
  45 #Particle positions
  46 orig_x = [0]
  47 orig_y = [0]
  48 orig_xy = np.stack(np.meshgrid(orig_x,orig_y),axis=-1)
  49
  50 bspec = BaseSpec(lMax = a.lMax)
  51 # The parameters here should probably be changed (needs a better qpms_c.Particle implementation)
  52 pp = Particle(orig_xy[0][0], ap.tmgen, bspec=bspec)
  53 par = [pp]
  54
  55
  56 ss, ssw = ScatteringSystem.create(par, ap.background_emg, ap.allomegas[0], latticebasis = ap.direct_basis)
  57
  58
  59 ## Plane wave data
  60 a.theta = np.array(a.theta)
  61 dir_sph_list = np.stack((np.broadcast_to(1, a.theta.shape), a.theta, np.broadcast_to(a.phi, a.theta.shape)), axis=-1)
  62 sψ, cψ = math.sin(a.psi), math.cos(a.psi)
  63 sχ, cχ = math.sin(a.chi), math.cos(a.chi)
  64 E_sph = (0., cψ*cχ + 1j*sψ*sχ, sψ*cχ + 1j*cψ*sχ)
  65
  66 dir_cart_list = sph2cart(dir_sph_list)
  67 E_cart_list = sph_loccart2cart(E_sph, dir_sph_list)
  68
  69 nfreq = len(ap.allomegas)
  70 ndir = len(dir_sph_list)
  71
  72 k_cart_arr = np.empty((nfreq, ndir, 3), dtype=float)
  73 wavenumbers = np.empty((nfreq,), dtype=float)
  74
  75 σ_ext_arr = np.empty((nfreq,ndir), dtype=float)
  76 σ_scat_arr = np.empty((nfreq,ndir), dtype=float)
  77
  78 with pgsl_ignore_error(15): # avoid gsl crashing on underflow
  79     for i, omega in enumerate(ap.allomegas):
  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 meaningful 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
  93         for j in range(ndir):
  94             k_cart = k_cart_arr[i,j]
  95             blochvector = (k_cart[0], k_cart[1], 0)
  96             # the following two could be calculated only once, but probably not a big deal
  97             LU = ssw.scatter_solver(k=blochvector)
  98             ã = ss.planewave_full(k_cart=k_cart, E_cart=E_cart_list[j])
  99             Tã = ssw.apply_Tmatrices_full(ã)
 100             f = LU(Tã)
 101
 102             σ_ext_arr[i,j] = -np.vdot(ã, f).real/wavenumber**2
 103             translation_matrix = ssw.translation_matrix_full(blochvector=blochvector) + np.eye(ss.fecv_size)
 104             σ_scat_arr[i,j] = np.vdot(f,np.dot(translation_matrix, f)).real/wavenumber**2
 105
 106 σ_abs_arr = σ_ext_arr - σ_scat_arr
 107
 108 outfile = defaultprefix + ".npz" if a.output is None else a.output
 109 np.savez(outfile, meta={**vars(a), 'qpms_version' : qpms.__version__()}, dir_sph=dir_sph_list, k_cart = k_cart_arr, omega = ap.allomegas, E_cart = E_cart_list, wavenumbers= wavenumbers, σ_ext=σ_ext_arr,σ_abs=σ_abs_arr,σ_scat=σ_scat_arr, unitcell_area=ss.unitcell_volume
 110        )
 111 logging.info("Saved to %s" % outfile)
 112
 113
 114 if a.plot or (a.plot_out is not None):
 115     import matplotlib
 116     from matplotlib.backends.backend_pdf import PdfPages
 117     matplotlib.use('pdf')
 118     from matplotlib import pyplot as plt
 119     from scipy.interpolate import griddata
 120
 121     plotfile = defaultprefix + ".pdf" if a.plot_out is None else a.plot_out
 122     with PdfPages(plotfile) as pdf:
 123         ipm = 'nearest'
 124         sintheta = np.sin(a.theta)
 125         if False: #len(ap.omega_ranges) != 0:
 126             # angle plot ---------------------------------
 127             fig = plt.figure(figsize=(210/25.4, 297/25.4))
 128             vmax = max(np.amax(σ_ext_arr), np.amax(σ_scat_arr), np.amax(σ_abs_arr))
 129             vmin = min(np.amin(σ_ext_arr), np.amin(σ_scat_arr), np.amin(σ_abs_arr))
 130
 131             ax = fig.add_subplot(311)
 132             ax.pcolormesh(a.theta, ap.allomegas/eh, σ_ext_arr, vmin=vmin, vmax=vmax)
 133             ax.set_xlabel('$\\theta$')
 134             ax.set_ylabel('$\\hbar\\omega / \\mathrm{eV}$')
 135             ax.set_title('$\\sigma_\\mathrm{ext}$')
 136
 137             ax = fig.add_subplot(312)
 138             ax.pcolormesh(a.theta, ap.allomegas/eh, σ_scat_arr, vmin=vmin, vmax=vmax)
 139             ax.set_xlabel('$\\theta$')
 140             ax.set_ylabel('$\\hbar\\omega / \\mathrm{eV}$')
 141             ax.set_title('$\\sigma_\\mathrm{scat}$')
 142
 143             ax = fig.add_subplot(313)
 144             im = ax.pcolormesh(a.theta, ap.allomegas/eh, σ_abs_arr, vmin=vmin, vmax=vmax)
 145             ax.set_xlabel('$\\theta$')
 146             ax.set_ylabel('$\\hbar\\omega / \\mathrm{eV}$')
 147             ax.set_title('$\\sigma_\\mathrm{abs}$')
 148
 149
 150             fig.subplots_adjust(right=0.8)
 151             fig.colorbar(im, cax = fig.add_axes([0.85, 0.15, 0.05, 0.7]))
 152
 153             pdf.savefig(fig)
 154             plt.close(fig)
 155
 156         if len(ap.omega_ranges) != 0:
 157             # "k-space" plot -----------------------------
 158             domega = np.amin(np.diff(ap.allomegas))
 159             dsintheta = np.amin(abs(np.diff(sintheta)))
 160             dk = dsintheta * wavenumbers[0]
 161
 162             # target image grid
 163             grid_y, grid_x = np.mgrid[ap.allomegas[0] : ap.allomegas[-1] : domega, np.amin(sintheta) * wavenumbers[-1] : np.amax(sintheta) * wavenumbers[-1] : dk]
 164             imextent = (np.amin(sintheta) * wavenumbers[-1] / 1e6, np.amax(sintheta) * wavenumbers[-1] / 1e6, ap.allomegas[0] / eh, ap.allomegas[-1] / eh)
 165
 166             # source coordinates for griddata
 167             ktheta = sintheta[None, :] * wavenumbers[:, None]
 168             omegapoints = np.broadcast_to(ap.allomegas[:, None], ktheta.shape)
 169             points = np.stack( (ktheta.flatten(), omegapoints.flatten()), axis = -1)
 170
 171             fig = plt.figure(figsize=(210/25.4, 297/25.4))
 172             vmax = np.amax(σ_ext_arr)
 173
 174             ax = fig.add_subplot(311)
 175             grid_z = griddata(points, σ_ext_arr.flatten(), (grid_x, grid_y), method = ipm)
 176             ax.imshow(grid_z, extent = imextent, origin = 'lower', vmin = 0, vmax = vmax, aspect = 'auto', interpolation='none')
 177             ax.set_xlabel('$k_\\theta / \\mathrm{\\mu m^{-1}}$')
 178             ax.set_ylabel('$\\hbar\\omega / \\mathrm{eV}$')
 179             ax.set_title('$\\sigma_\\mathrm{ext}$')
 180
 181             ax = fig.add_subplot(312)
 182             grid_z = griddata(points, σ_scat_arr.flatten(), (grid_x, grid_y), method = ipm)
 183             ax.imshow(grid_z, extent = imextent, origin = 'lower', vmin = 0, vmax = vmax, aspect = 'auto', interpolation='none')
 184             ax.set_xlabel('$k_\\theta / \\mathrm{\\mu m^{-1}}$')
 185             ax.set_ylabel('$\\hbar\\omega / \\mathrm{eV}$')
 186             ax.set_title('$\\sigma_\\mathrm{scat}$')
 187
 188             ax = fig.add_subplot(313)
 189             grid_z = griddata(points, σ_abs_arr.flatten(), (grid_x, grid_y), method = ipm)
 190             im = ax.imshow(grid_z, extent = imextent, origin = 'lower', vmin = 0, vmax = vmax, aspect = 'auto', interpolation='none')
 191             ax.set_xlabel('$k_\\theta / \\mathrm{\\mu m^{-1}}$')
 192             ax.set_ylabel('$\\hbar\\omega / \\mathrm{eV}$')
 193             ax.set_title('$\\sigma_\\mathrm{abs}$')
 194
 195             fig.subplots_adjust(right=0.8)
 196             fig.colorbar(im, cax = fig.add_axes([0.85, 0.15, 0.05, 0.7]))
 197
 198             pdf.savefig(fig)
 199             plt.close(fig)
 200
 201         for omega in ap.omega_singles:
 202             i = np.searchsorted(ap.allomegas, omega)
 203
 204             fig = plt.figure()
 205             fig.suptitle("%g eV" % (omega / eh))
 206             ax = fig.add_subplot(111)
 207             sintheta = np.sin(a.theta)
 208             ax.plot(sintheta, σ_ext_arr[i]*1e12,label='$\sigma_\mathrm{ext}$')
 209             ax.plot(sintheta, σ_scat_arr[i]*1e12, label='$\sigma_\mathrm{scat}$')
 210             ax.plot(sintheta, σ_abs_arr[i]*1e12, label='$\sigma_\mathrm{abs}$')
 211             ax.legend()
 212             ax.set_xlabel('$\sin\\theta$')
 213             ax.set_ylabel('$\sigma/\mathrm{\mu m^2}$')
 214
 215             pdf.savefig(fig)
 216             plt.close(fig)
 217         annotate_pdf_metadata(pdf)
 218 exit(0)
 219