misc/infiniterectlat-k0realfreqsvd.py

   1 #!/usr/bin/env python3
   2
   3 import math
   4 from qpms.argproc import ArgParser, annotate_pdf_metadata
   5
   6 ap = ArgParser(['rectlattice2d', 'single_particle', 'single_lMax', 'omega_seq'])
   7 ap.add_argument("-o", "--output", type=str, required=False, help='output path (if not provided, will be generated automatically)')
   8 ap.add_argument("-O", "--plot-out", type=str, required=False, help="path to plot output (optional)")
   9 ap.add_argument("-P", "--plot", action='store_true', help="if -p not given, plot to a default path")
  10 ap.add_argument("-s", "--singular_values", type=int, default=10, help="Number of singular values to plot")
  11 ap.add_argument("--D2", action='store_true', help="Use D2h symmetry even if the x and y periods are equal")
  12
  13 a=ap.parse_args()
  14
  15 import logging
  16 logging.basicConfig(format='%(asctime)s %(message)s', level=logging.INFO)
  17
  18 px, py = a.period
  19
  20 #Important! The particles are supposed to be of D2h/D4h symmetry
  21 thegroup = 'D4h' if px == py and not a.D2 else 'D2h'
  22
  23 particlestr = ("sph" if a.height is None else "cyl") + ("_r%gnm" % (a.radius*1e9))
  24 if a.height is not None: particlestr += "_h%gnm" % (a.height * 1e9)
  25 defaultprefix = "%s_p%gnmx%gnm_m%s_bg%s_f(%g..%g..%g)eV_L%d_SVGamma" % (
  26     particlestr, px*1e9, py*1e9, str(a.material), str(a.background), *(a.eV_seq), a.lMax)
  27 logging.info("Default file prefix: %s" % defaultprefix)
  28
  29
  30 import numpy as np
  31 import qpms
  32 import warnings
  33 from qpms.cybspec import BaseSpec
  34 from qpms.cytmatrices import CTMatrix, TMatrixGenerator
  35 from qpms.qpms_c import Particle, pgsl_ignore_error
  36 from qpms.cymaterials import EpsMu, EpsMuGenerator, LorentzDrudeModel, lorentz_drude
  37 from qpms.cycommon import DebugFlags, dbgmsg_enable
  38 from qpms import FinitePointGroup, ScatteringSystem, BesselType, eV, hbar
  39 from qpms.symmetries import point_group_info
  40 eh = eV/hbar
  41
  42 # not used; TODO:
  43 irrep_labels = {"B2''":"$B_2''$",
  44                 "B2'":"$B_2'$",
  45                 "A1''":"$A_1''$",
  46                 "A1'":"$A_1'$",
  47                 "A2''":"$A_2''$",
  48                 "B1''":"$B_1''$",
  49                 "A2'":"$A_2'$",
  50                 "B1'":"$B_1'$",
  51                 "E'":"$E'$",
  52                 "E''":"$E''$",}
  53
  54 dbgmsg_enable(DebugFlags.INTEGRATION)
  55
  56 a1 = ap.direct_basis[0]
  57 a2 = ap.direct_basis[1]
  58
  59 #Particle positions
  60 orig_x = [0]
  61 orig_y = [0]
  62 orig_xy = np.stack(np.meshgrid(orig_x,orig_y),axis=-1)
  63
  64 omegas = ap.omegas
  65
  66 logging.info("%d frequencies from %g to %g eV" % (len(omegas), omegas[0]/eh, omegas[-1]/eh))
  67
  68 bspec = BaseSpec(lMax = a.lMax)
  69 nelem = len(bspec)
  70 # The parameters here should probably be changed (needs a better qpms_c.Particle implementation)
  71 pp = Particle(orig_xy[0][0], ap.tmgen, bspec=bspec)
  72
  73 ss, ssw = ScatteringSystem.create([pp], ap.background_emg, omegas[0], latticebasis=ap.direct_basis)
  74 k = np.array([0.,0.,0])
  75 # Auxillary finite scattering system for irrep decomposition, quite a hack
  76 ss1, ssw1 = ScatteringSystem.create([pp], ap.background_emg, omegas[0],sym=FinitePointGroup(point_group_info[thegroup]))
  77
  78 wavenumbers = np.empty(omegas.shape)
  79 SVs = [None] * ss1.nirreps
  80 for iri in range(ss1.nirreps):
  81     SVs[iri] = np.empty(omegas.shape+(ss1.saecv_sizes[iri],))
  82 for i, omega in enumerate(omegas):
  83     ssw = ss(omega)
  84     wavenumbers[i] = ssw.wavenumber.real
  85     if ssw.wavenumber.imag:
  86         warnings.warn("Non-zero imaginary wavenumber encountered")
  87     with pgsl_ignore_error(15): # avoid gsl crashing on underflow; maybe not needed
  88         ImTW = ssw.modeproblem_matrix_full(k)
  89     for iri in range(ss1.nirreps):
  90         if ss1.saecv_sizes[iri] == 0:
  91             continue
  92         ImTW_packed = ss1.pack_matrix(ImTW, iri)
  93         SVs[iri][i] = np.linalg.svd(ImTW_packed, compute_uv = False)
  94
  95 outfile = defaultprefix + ".npz" if a.output is None else a.output
  96 np.savez(outfile, meta={**vars(a), 'qpms_version' : qpms.__version__()}, omegas=omegas, wavenumbers=wavenumbers, SVs=np.concatenate(SVs, axis=-1), irrep_names=ss1.irrep_names, irrep_sizes=ss1.saecv_sizes, unitcell_area=ss.unitcell_volume
  97        )
  98 logging.info("Saved to %s" % outfile)
  99
 100
 101 if a.plot or (a.plot_out is not None):
 102     import matplotlib
 103     matplotlib.use('pdf')
 104     from matplotlib import pyplot as plt
 105     from matplotlib.backends.backend_pdf import PdfPages
 106
 107     fig = plt.figure()
 108     ax = fig.add_subplot(111)
 109     cc = plt.rcParams['axes.prop_cycle']()
 110     for iri in range(ss1.nirreps):
 111         cargs = next(cc)
 112         nlines = min(a.singular_values, ss1.saecv_sizes[iri])
 113         for i in range(nlines):
 114             ax.plot(omegas/eh, SVs[iri][:,-1-i],
 115                 label= None if i else irrep_labels[ss1.irrep_names[iri]],
 116                 **cargs)
 117     ax.set_ylim([0,1.1])
 118     ax.set_xlabel('$\hbar \omega / \mathrm{eV}$')
 119     ax.set_ylabel('Singular values')
 120     ax.legend()
 121
 122     plotfile = defaultprefix + ".pdf" if a.plot_out is None else a.plot_out
 123     with PdfPages(plotfile) as pdf:
 124         pdf.savefig(fig)
 125         annotate_pdf_metadata(pdf, scriptname='infiniterectlat-k0realfreqsvd.py')
 126
 127 exit(0)
 128