106 lines
3.6 KiB
Python
106 lines
3.6 KiB
Python
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#!/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', 'omega_seq'])
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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("-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("-s", "--singular_values", type=int, default=10, help="Number of singular values to plot")
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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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#Important! The particles are supposed to be of D2h/D4h symmetry
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thegroup = 'D4h' if px == py else 'D2h'
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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_f(%g..%g..%g)eV_L%d_SVGamma" % (
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particlestr, px*1e9, py*1e9, str(a.material), a.refractive_index, *(a.eV_seq), a.lMax)
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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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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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from qpms.cyunitcell import unitcell
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#from qpms.symmetries import point_group_info # TODO
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eh = eV/hbar
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# not used; TODO:
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irrep_labels = {"B2''":"$B_2''$",
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"B2'":"$B_2'$",
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"A1''":"$A_1''$",
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"A1'":"$A_1'$",
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"A2''":"$A_2''$",
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"B1''":"$B_1''$",
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"A2'":"$A_2'$",
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"B1'":"$B_1'$"}
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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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omegas = ap.omegas
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logging.info("%d frequencies from %g to %g eV" % (len(omegas), omegas[0]/eh, omegas[-1]/eh))
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bspec = BaseSpec(lMax = a.lMax)
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nelem = len(bspec)
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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], tmgen=ap.tmgen, bspec=bspec)
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par = [pp]
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u = unitcell(a1, a2, par, refractive_index=a.refractive_index)
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eta = (np.pi / u.Area)**.5
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wavenumbers = np.empty(omegas.shape)
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SVs = np.empty(omegas.shape+(nelem,))
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beta = np.array([0.,0.])
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for i, omega in enumerate(omegas):
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wavenumbers[i] = ap.background_epsmu.k(omega).real # Currently, ScatteringSystem does not "remember" frequency nor wavenumber
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with pgsl_ignore_error(15): # avoid gsl crashing on underflow; maybe not needed
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ImTW = u.evaluate_ImTW(eta, omega, beta)
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SVs[i] = np.linalg.svd(ImTW, compute_uv = False)
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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), omegas=omegas, wavenumbers=wavenumbers, SVs=SVs, unitcell_area=u.Area
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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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for i in range(a.singular_values):
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ax.plot(omegas/eh, SVs[:,-1-i])
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ax.set_xlabel('$\hbar \omega / \mathrm{eV}$')
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ax.set_ylabel('Singular values')
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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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