120 lines
4.7 KiB
Python
Executable File
120 lines
4.7 KiB
Python
Executable File
#!/usr/bin/env python3
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import math
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from qpms.argproc import ArgParser
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ap = ArgParser(['rectlattice2d', 'single_particle', 'single_lMax', 'single_omega'])
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ap.add_argument("-k", '--kx-lim', nargs=2, type=float, required=True, help='k vector', metavar=('KX_MIN', 'KX_MAX'))
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# ap.add_argument("--kpi", action='store_true', help="Indicates that the k vector is given in natural units instead of SI, i.e. the arguments given by -k shall be automatically multiplied by pi / period (given by -p argument)")
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ap.add_argument("-o", "--output", type=str, required=False, help='output path (if not provided, will be generated automatically)')
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ap.add_argument("-N", type=int, default="151", help="Number of angles")
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ap.add_argument("-O", "--plot-out", type=str, required=False, help="path to plot output (optional)")
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ap.add_argument("-P", "--plot", action='store_true', help="if -p not given, plot to a default path")
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#ap.add_argument("-g", "--save-gradually", action='store_true', help="saves the partial result after computing each irrep")
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a=ap.parse_args()
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import logging
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logging.basicConfig(format='%(asctime)s %(message)s', level=logging.INFO)
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px, py = a.period
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particlestr = ("sph" if a.height is None else "cyl") + ("_r%gnm" % (a.radius*1e9))
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if a.height is not None: particlestr += "_h%gnm" % (a.height * 1e9)
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defaultprefix = "%s_p%gnmx%gnm_m%s_n%g_angles(%g_%g)_Ey_f%geV_L%d_cn%d" % (
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particlestr, px*1e9, py*1e9, str(a.material), a.refractive_index, a.kx_lim[0], a.kx_lim[1], a.eV, a.lMax, a.N)
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logging.info("Default file prefix: %s" % defaultprefix)
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import numpy as np
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import qpms
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import warnings
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from qpms.cybspec import BaseSpec
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from qpms.cytmatrices import CTMatrix, TMatrixGenerator
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from qpms.qpms_c import Particle, pgsl_ignore_error
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from qpms.cymaterials import EpsMu, EpsMuGenerator, LorentzDrudeModel, lorentz_drude
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from qpms.cycommon import DebugFlags, dbgmsg_enable
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from qpms import FinitePointGroup, ScatteringSystem, BesselType, eV, hbar
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eh = eV/hbar
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dbgmsg_enable(DebugFlags.INTEGRATION)
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a1 = ap.direct_basis[0]
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a2 = ap.direct_basis[1]
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#Particle positions
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orig_x = [0]
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orig_y = [0]
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orig_xy = np.stack(np.meshgrid(orig_x,orig_y),axis=-1)
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omega = ap.omega
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bspec = BaseSpec(lMax = a.lMax)
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# The parameters here should probably be changed (needs a better qpms_c.Particle implementation)
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pp = Particle(orig_xy[0][0], ap.tmgen, bspec=bspec)
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par = [pp]
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ss, ssw = ScatteringSystem.create(par, ap.background_emg, omega, latticebasis = ap.direct_basis)
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if ssw.wavenumber.imag != 0:
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warnings.warn("The background medium wavenumber has non-zero imaginary part. Don't expect meaningful results for cross sections.")
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wavenumber = ssw.wavenumber.real
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sinalpha_list = np.linspace(a.kx_lim[0],a.kx_lim[1],a.N)
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# Plane wave data
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E_cart_list = np.empty((a.N,3), dtype=complex)
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E_cart_list[:,:] = np.array((0,1,0))[None,:]
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k_cart_list = np.empty((a.N,3), dtype=float)
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k_cart_list[:,0] = sinalpha_list
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k_cart_list[:,1] = 0
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k_cart_list[:,2] = np.sqrt(1-sinalpha_list**2)
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k_cart_list *= wavenumber
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σ_ext_list = np.empty((a.N,), dtype=float)
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σ_scat_list = np.empty((a.N,), dtype=float)
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with pgsl_ignore_error(15): # avoid gsl crashing on underflow
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for j in range(a.N):
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k_cart = k_cart_list[j]
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blochvector = (k_cart[0], k_cart[1], 0)
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# the following two could be calculated only once, but probably not a big deal
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LU = ssw.scatter_solver(k=blochvector)
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ã = ss.planewave_full(k_cart=k_cart, E_cart=E_cart_list[j])
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Tã = ssw.apply_Tmatrices_full(ã)
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f = LU(Tã)
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σ_ext_list[j] = -np.vdot(ã, f).real/wavenumber**2
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translation_matrix = ssw.translation_matrix_full(blochvector=blochvector) + np.eye(ss.fecv_size)
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σ_scat_list[j] = np.vdot(f,np.dot(translation_matrix, f)).real/wavenumber**2
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σ_abs_list = σ_ext_list - σ_scat_list
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outfile = defaultprefix + ".npz" if a.output is None else a.output
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np.savez(outfile, meta=vars(a), sinalpha=sinalpha_list, k_cart = k_cart_list, E_cart=E_cart_list, σ_ext=σ_ext_list,σ_abs=σ_abs_list,σ_scat=σ_scat_list, omega=omega, wavenumber=wavenumber, unitcell_area=ss.unitcell_volume
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)
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logging.info("Saved to %s" % outfile)
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if a.plot or (a.plot_out is not None):
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import matplotlib
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matplotlib.use('pdf')
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from matplotlib import pyplot as plt
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fig = plt.figure()
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ax = fig.add_subplot(111)
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ax.plot(sinalpha_list, σ_ext_list*1e12,label='$\sigma_\mathrm{ext}$')
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ax.plot(sinalpha_list, σ_scat_list*1e12, label='$\sigma_\mathrm{scat}$')
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ax.plot(sinalpha_list, σ_abs_list*1e12, label='$\sigma_\mathrm{abs}$')
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ax.legend()
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ax.set_xlabel('$\sin\\alpha$')
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ax.set_ylabel('$\sigma/\mathrm{\mu m^2}$')
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plotfile = defaultprefix + ".pdf" if a.plot_out is None else a.plot_out
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fig.savefig(plotfile)
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exit(0)
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