Argproc: waves with polarisation; update finiterectlat-scatter.py
Former-commit-id: a24428bd19d90ad6d13ab3cfe4d1c0fc406dc451
This commit is contained in:
Marek Nečada
parent
dc503158bf
commit
70d03f75aa
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@ -4,11 +4,8 @@ import math
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from qpms.argproc import ArgParser
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ap = ArgParser(['rectlattice2d_finite', '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 = ArgParser(['rectlattice2d_finite', 'single_particle', 'single_lMax', 'single_omega', 'planewave'])
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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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@ -22,15 +19,11 @@ logging.basicConfig(format='%(asctime)s %(message)s', level=logging.INFO)
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Nx, Ny = a.size
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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_%dx%d_m%s_n%g_angles(%g_%g)_Ey_f%geV_L%d_cn%d" % (
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particlestr, px*1e9, py*1e9, Nx, Ny, 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 math
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from qpms.qpms_p import cart2sph, sph2cart, sph_loccart2cart, sph_loccart_basis
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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
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@ -39,6 +32,13 @@ 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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pi = math.pi
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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_%dx%d_m%s_n%g_φ%gπ_θ(%g_%g)π_ψ%gπ_χ%gπ_f%geV_L%d" % (
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particlestr, px*1e9, py*1e9, Nx, Ny, str(a.material), a.refractive_index, a.phi/pi, np.amin(a.theta)/pi, np.amax(a.theta)/pi, a.psi/pi, a.chi/pi, a.eV, a.lMax, )
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logging.info("Default file prefix: %s" % defaultprefix)
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dbgmsg_enable(DebugFlags.INTEGRATION)
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@ -56,23 +56,24 @@ Tmatrix = ap.tmgen(bspec, ap.omega)
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particles= [Particle(orig_xy[i], Tmatrix) for i in np.ndindex(orig_xy.shape[:-1])]
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sym = FinitePointGroup(point_group_info['D2h'])
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ss = ScatteringSystem(particles, sym)
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ss, ssw = ScatteringSystem.create(particles, ap.background_emg, omega, sym=sym)
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wavenumber = ap.background_epsmu.k(omega).real # Currently, ScatteringSystem does not "remember" frequency nor wavenumber
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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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a.theta = np.array(a.theta)
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k_sph_list = np.stack((np.broadcast_to(wavenumber, a.theta.shape), a.theta, np.broadcast_to(a.phi, a.theta.shape)), axis=-1)
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sψ, cψ = math.sin(a.psi), math.cos(a.psi)
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sχ, cχ = math.sin(a.chi), math.cos(a.chi)
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E_sph = (0., cψ*cχ + 1j*sψ*sχ, sψ*cχ + 1j*cψ*sχ)
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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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k_cart_list = sph2cart(k_sph_list)
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E_cart_list = sph_loccart2cart(E_sph, k_sph_list)
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σ_ext_list_ir = np.empty((a.N, ss.nirreps), dtype=float)
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σ_scat_list_ir = np.empty((a.N, ss.nirreps), dtype=float)
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npoints = a.theta.shape[0]
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σ_ext_list_ir = np.empty((npoints, ss.nirreps), dtype=float)
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σ_scat_list_ir = np.empty((npoints, ss.nirreps), dtype=float)
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outfile_tmp = defaultprefix + ".tmp" if a.output is None else a.output + ".tmp"
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@ -80,15 +81,15 @@ for iri in range(ss.nirreps):
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logging.info("processing irrep %d/%d" % (iri, ss.nirreps))
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LU = None # to trigger garbage collection before the next call
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translation_matrix = None
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LU = ss.scatter_solver(wavenumber,iri)
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LU = ssw.scatter_solver(iri)
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logging.info("LU solver created")
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translation_matrix = ss.translation_matrix_packed(wavenumber, iri, BesselType.REGULAR) + np.eye(ss.saecv_sizes[iri])
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logging.info("auxillary translation matrix created")
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for j in range(a.N):
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for j in range(npoints):
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# the following two could be calculated only once, but probably not a big deal
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ã = ss.planewave_full(k_cart=k_cart_list[j], E_cart=E_cart_list[j])
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Tã = ss.apply_Tmatrices_full(ã)
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Tã = ssw.apply_Tmatrices_full(ã)
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Tãi = ss.pack_vector(Tã, iri)
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ãi = ss.pack_vector(ã, iri)
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@ -97,7 +98,7 @@ for iri in range(ss.nirreps):
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σ_scat_list_ir[j, iri] = np.vdot(fi,np.dot(translation_matrix, fi)).real/wavenumber**2
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if a.save_gradually:
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iriout = outfile_tmp + ".%d" % iri
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np.savez(iriout, iri=iri, meta=vars(a), sinalpha=sinalpha_list, k_cart = k_cart_list, E_cart=E_cart_list,
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np.savez(iriout, iri=iri, meta=vars(a), k_sph=k_sph_list, k_cart = k_cart_list, E_cart=E_cart_list, E_sph=np.array(E_sph),
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omega=omega, wavenumber=wavenumber, σ_ext_list_ir=σ_ext_list_ir[:,iri], σ_scat_list_ir=σ_scat_list_ir[:,iri])
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logging.info("partial results saved to %s"%iriout)
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@ -108,7 +109,8 @@ for iri in range(ss.nirreps):
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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,σ_abs=σ_abs,σ_scat=σ_scat,
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np.savez(outfile, meta=vars(a), k_sph=k_sph_list, k_cart = k_cart_list, E_cart=E_cart_list, E_sph=np.array(E_sph),
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σ_ext=σ_ext,σ_abs=σ_abs,σ_scat=σ_scat,
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σ_ext_ir=σ_ext_list_ir,σ_abs_ir=σ_abs_list_ir,σ_scat_ir=σ_scat_list_ir, omega=omega, wavenumber=wavenumber
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)
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logging.info("Saved to %s" % outfile)
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@ -121,11 +123,12 @@ if a.plot or (a.plot_out is not None):
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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*1e12,label='$\sigma_\mathrm{ext}$')
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ax.plot(sinalpha_list, σ_scat*1e12, label='$\sigma_\mathrm{scat}$')
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ax.plot(sinalpha_list, σ_abs*1e12, label='$\sigma_\mathrm{abs}$')
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sintheta = np.sin(a.theta)
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ax.plot(sintheta, σ_ext*1e12,label='$\sigma_\mathrm{ext}$')
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ax.plot(sintheta, σ_scat*1e12, label='$\sigma_\mathrm{scat}$')
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ax.plot(sintheta, σ_abs*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_xlabel('$\sin\\theta$')
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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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@ -20,8 +20,73 @@ class AppendTupleAction(argparse.Action):
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setattr(args, self.dest, list())
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getattr(args, self.dest).append(tuple(values))
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def float_range(string):
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"""Tries to parse a string either as one individual float value
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or one of the following patterns:
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first:last:increment
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first:last|steps
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first:last
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(The last one is equivalent to first:last|50.)
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Returns either float or numpy array.
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"""
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try:
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res = float(string)
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return res
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except ValueError:
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import re
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steps = None
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match = re.match(r's?([^:]+):([^|]+)\|(.+)', string)
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if match:
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#print("first:last|steps", match.group(1,2,3))
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steps = int(match.group(3))
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else:
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match = re.match(r's?([^:]+):([^:]+):(.+)', string)
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if match:
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#print("first:last:increment", match.group(1,2,3))
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increment = float(match.group(3))
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else:
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match = re.match(r's?([^:]+):(.+)', string)
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if match:
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#print("first:last", match.group(1,2))
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steps = 50
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else:
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argparse.ArgumentTypeError('Invalid float/sequence format: "%s"' % string)
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first = float(match.group(1))
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last = float(match.group(2))
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import numpy as np
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if steps is not None:
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return np.linspace(first, last, num=steps)
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else:
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return np.arange(first, last, increment)
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class ArgParser:
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''' Common argument parsing engine for QPMS python CLI scripts. '''
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def __add_planewave_argparse_group(ap):
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pwgrp = ap.add_argument_group('Incident wave specification', """
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Incident wave direction is given in terms of ISO polar and azimuthal angles θ, φ,
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which translate into cartesian coordinates as r̂ = (x, y, z) = (sin(θ) cos(φ), sin(θ) sin(φ), cos(θ)).
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Wave polarisation is given in terms of parameters ψ, χ, where ψ is the angle between a polarisation
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ellipse axis and meridian tangent θ̂, and tg χ determines axes ratio;
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the electric field in the origin is then
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E⃗ = cos(χ) (cos(ψ) θ̂ + sin(ψ) φ̂) + i sin(χ) (sin(ψ) θ̂ + cos(ψ) φ̂).
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All the angles are given as multiples of π/2.
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""" # TODO EXAMPLES
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)
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pwgrp.add_argument("-φ", "--phi", type=float, default=0,
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help='Incident wave asimuth in multiples of π/2.')
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pwgrp.add_argument("-θ", "--theta", type=float_range, default=0,
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help='Incident wave polar angle in multiples of π/2. This might be a sequence in format FIRST:LAST:INCREMENT.')
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pwgrp.add_argument("-ψ", "--psi", type=float, default=0,
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help='Angle between polarisation ellipse axis and meridian tangent θ̂ in multiples of π/2.')
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pwgrp.add_argument("-χ", "--chi", type=float, default=0,
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help='Polarisation parameter χ in multiples of π/2. 0 for linear, 0.5 for circular pol.')
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atomic_arguments = {
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'rectlattice2d_periods': lambda ap: ap.add_argument("-p", "--period", type=float, nargs='+', required=True, help='square/rectangular lattice periods', metavar=('px','[py]')),
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'rectlattice2d_counts': lambda ap: ap.add_argument("--size", type=int, nargs=2, required=True, help='rectangular array size (particle column, row count)', metavar=('NCOLS', 'NROWS')),
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@ -40,6 +105,7 @@ class ArgParser:
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'plot_out': lambda ap: ap.add_argument("-O", "--plot-out", type=str, required=False, help="path to plot output (optional)"),
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'plot_do': lambda ap: ap.add_argument("-P", "--plot", action='store_true', help="if -p not given, plot to a default path"),
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'lattice2d_basis': lambda ap: ap.add_argument("-b", "--basis-vector", action=AppendTupleAction, help="basis vector in xy-cartesian coordinates (two required)", dest='basis_vectors', metavar=('X', 'Y')),
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'planewave_pol_angles': __add_planewave_argparse_group,
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}
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feature_sets_available = { # name : (description, dependencies, atoms not in other dependencies, methods called after parsing)
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@ -51,6 +117,7 @@ class ArgParser:
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'lattice2d': ("Specification of a generic 2d lattice (spanned by the x,y axes)", (), ('lattice2d_basis',), ('_eval_lattice2d',)),
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'rectlattice2d': ("Specification of a rectangular 2d lattice; conflicts with lattice2d", (), ('rectlattice2d_periods',), ('_eval_rectlattice2d',)),
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'rectlattice2d_finite': ("Specification of a rectangular 2d lattice; conflicts with lattice2d", ('rectlattice2d',), ('rectlattice2d_counts',), ()),
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'planewave': ("Specification of a normalised plane wave (typically used for scattering) with a full polarisation state", (), ('planewave_pol_angles',), ("_process_planewave_angles",)),
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}
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@ -157,3 +224,12 @@ class ArgParser:
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self.reciprocal_basis1 = np.linalg.inv(self.direct_basis)
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self.reciprocal_basis2pi = 2 * np.pi * self.reciprocal_basis1
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def _process_planewave_angles(self): #feature: planewave
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import math
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pi2 = math.pi/2
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a = self.args
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a.chi = a.chi * pi2
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a.psi = a.psi * pi2
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a.theta = a.theta * pi2
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a.phi = a.phi * pi2
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