130 lines
5.2 KiB
Python
Executable File
130 lines
5.2 KiB
Python
Executable File
#!/usr/bin/env python3
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import math
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from qpms.argproc import ArgParser, sfloat, annotate_pdf_metadata
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ap = ArgParser(['background', 'lattice2d', 'multi_particle', 'omega_seq'])
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ap.add_argument("-k", nargs=2, type=sfloat, required=True, help='k vector', metavar=('K_X', 'K_Y'))
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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("-g", "--little-group", type=str, default="trivial_g", help="Little group for subspace irrep classification", action="store")
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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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#Important! The particles are supposed to be of D2h/D4h symmetry
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# thegroup = 'D4h' if px == py and not a.D2 else 'D2h'
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a1 = ap.direct_basis[0]
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a2 = ap.direct_basis[1]
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particlestr = "svdinterval" # TODO particle string specifier or some hash, do this in argproc.py
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defaultprefix = "%s_basis%gnm_%gnm__%gnm_%gnm_f(%g..%g..%g)eV_k%g_%g" % (
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particlestr, a1[0]*1e9, a1[1]*1e9, a2[0]*1e9, a2[1]*1e9, *(a.eV_seq), ap.k[0], ap.k[1])
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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, empty_lattice_modes_xy
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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.symmetries import point_group_info
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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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"E'":"$E'$",
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"E''":"$E''$",}
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dbgmsg_enable(DebugFlags.INTEGRATION)
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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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particles = ap.get_particles()
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ss, ssw = ScatteringSystem.create(particles, ap.background_emg, omegas[0], latticebasis=ap.direct_basis)
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k = np.array([ap.k[0], ap.k[1], 0])
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# Auxillary finite scattering system for irrep decomposition, quite a hack
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ss1, ssw1 = ScatteringSystem.create(particles, ap.background_emg, omegas[0],sym=FinitePointGroup(point_group_info[ap.little_group]))
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wavenumbers = np.empty(omegas.shape)
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SVs = [None] * ss1.nirreps
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for iri in range(ss1.nirreps):
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SVs[iri] = np.empty(omegas.shape+(ss1.saecv_sizes[iri],))
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for i, omega in enumerate(omegas):
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ssw = ss(omega)
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wavenumbers[i] = ssw.wavenumber.real
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if ssw.wavenumber.imag:
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warnings.warn("Non-zero imaginary wavenumber encountered")
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with pgsl_ignore_error(15): # avoid gsl crashing on underflow; maybe not needed
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ImTW = ssw.modeproblem_matrix_full(k)
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for iri in range(ss1.nirreps):
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ImTW_packed = ss1.pack_matrix(ImTW, iri)
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SVs[iri][i] = np.linalg.svd(ImTW_packed, 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), '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
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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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from matplotlib.backends.backend_pdf import PdfPages
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fig = plt.figure()
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ax = fig.add_subplot(111)
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cc = plt.rcParams['axes.prop_cycle']()
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for iri in range(ss1.nirreps):
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cargs = next(cc)
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nlines = min(a.singular_values, ss1.saecv_sizes[iri])
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for i in range(nlines):
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ax.plot(omegas/eh, SVs[iri][:,-1-i],
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label= None if i else irrep_labels.get(ss1.irrep_names[iri], ss1.irrep_names[iri]),
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**cargs)
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ax.set_ylim([0,1.1])
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if hasattr(ap, "background_epsmu"):
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xlim = ax.get_xlim()
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omegas_empty = empty_lattice_modes_xy(ap.background_epsmu, ap.reciprocal_basis2pi, k, omegas[-1])
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for om in omegas_empty:
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if om/eh > xlim[0] and om/eh < xlim[1]:
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ax.axvline(om/eh, ls=':')
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ax.set_xlabel('$\hbar \omega / \mathrm{eV}$')
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ax.set_ylabel('Singular values')
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ax.legend()
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plotfile = defaultprefix + ".pdf" if a.plot_out is None else a.plot_out
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with PdfPages(plotfile) as pdf:
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pdf.savefig(fig)
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annotate_pdf_metadata(pdf, scriptname='lat2d_realfreqsvd.py')
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exit(0)
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