WIP argproc multiparticle; update misc scripts

Former-commit-id: 50986e9e57873f8aca1ec7a8aafaa659434a839f

misc/finiterectlat-scatter.py

@@ -1,10 +1,11 @@
 #!/usr/bin/env python3
 
 import math
+pi = math.pi
 from qpms.argproc import ArgParser
 
 
-ap = ArgParser(['rectlattice2d_finite', 'single_particle', 'single_lMax', 'single_omega', 'planewave'])
+ap = ArgParser(['rectlattice2d_finite', 'single_particle', 'single_lMax', 'omega_seq_real_ng', 'planewave'])
 ap.add_argument("-o", "--output", type=str, required=False, help='output path (if not provided, will be generated automatically)')
 ap.add_argument("-O", "--plot-out", type=str, required=False, help="path to plot output (optional)")
 ap.add_argument("-P", "--plot", action='store_true', help="if -p not given, plot to a default path")
@@ -16,13 +17,8 @@ a=ap.parse_args()
 import logging
 logging.basicConfig(format='%(asctime)s %(message)s', level=logging.INFO)
 
-Nx, Ny = a.size
-px, py = a.period
-
-
 import numpy as np
 import qpms
-import math
 from qpms.qpms_p import cart2sph, sph2cart, sph_loccart2cart, sph_loccart_basis
 from qpms.cybspec import BaseSpec
 from qpms.cytmatrices import CTMatrix, TMatrixGenerator
@@ -32,15 +28,18 @@ from qpms.cycommon import DebugFlags, dbgmsg_enable
 from qpms import FinitePointGroup, ScatteringSystem, BesselType, eV, hbar
 from qpms.symmetries import point_group_info
 eh = eV/hbar
-pi = math.pi
+
+dbgmsg_enable(DebugFlags.INTEGRATION)
+
+Nx, Ny = a.size
+px, py = a.period
 
 particlestr = ("sph" if a.height is None else "cyl") + ("_r%gnm" % (a.radius*1e9))
 if a.height is not None: particlestr += "_h%gnm" % (a.height * 1e9)
-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" % (
+defaultprefix = "%s_p%gnmx%gnm_%dx%d_m%s_bg%s_φ%gπ_θ(%g_%g)π_ψ%gπ_χ%gπ_f%s_L%d" % (
-    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, )
+    particlestr, px*1e9, py*1e9, Nx, Ny, str(a.material), str(a.background), a.phi/pi, np.amin(a.theta)/pi, np.amax(a.theta)/pi, a.psi/pi, a.chi/pi, ap.omega_descr, a.lMax, )
 logging.info("Default file prefix: %s" % defaultprefix)
 
-dbgmsg_enable(DebugFlags.INTEGRATION)
 
 #Particle positions
 orig_x = (np.arange(Nx/2) + (0 if (Nx % 2) else .5)) * px
@@ -48,91 +47,191 @@ orig_y = (np.arange(Ny/2) + (0 if (Ny % 2) else .5)) * py
 
 orig_xy = np.stack(np.meshgrid(orig_x, orig_y), axis = -1)
 
-
-omega = ap.omega
-
 bspec = BaseSpec(lMax = a.lMax)
-Tmatrix = ap.tmgen(bspec, ap.omega)
+particles= [Particle(orig_xy[i], ap.tmgen, bspec=bspec) for i in np.ndindex(orig_xy.shape[:-1])]
-particles= [Particle(orig_xy[i], Tmatrix) for i in np.ndindex(orig_xy.shape[:-1])]
 
 sym = FinitePointGroup(point_group_info['D2h'])
-ss, ssw = ScatteringSystem.create(particles, ap.background_emg, omega, sym=sym)
+ss, ssw = ScatteringSystem.create(particles, ap.background_emg, ap.allomegas[0], sym=sym)
 
-wavenumber = ap.background_epsmu.k(omega).real # Currently, ScatteringSystem does not "remember" frequency nor wavenumber
 
 ## Plane wave data
-a.theta = np.array(a.theta)
+a.theta = np.atleast_1d(np.array(a.theta))
-k_sph_list = np.stack((np.broadcast_to(wavenumber, a.theta.shape), a.theta, np.broadcast_to(a.phi, a.theta.shape)), axis=-1)
+dir_sph_list = np.stack((np.broadcast_to(1, a.theta.shape), a.theta, np.broadcast_to(a.phi, a.theta.shape)), axis=-1)
 sψ, cψ = math.sin(a.psi), math.cos(a.psi)
 sχ, cχ = math.sin(a.chi), math.cos(a.chi)
 E_sph = (0., cψ*cχ + 1j*sψ*sχ, sψ*cχ + 1j*cψ*sχ) 
 
-k_cart_list = sph2cart(k_sph_list)
+dir_cart_list = sph2cart(dir_sph_list)
-E_cart_list = sph_loccart2cart(E_sph, k_sph_list)
+E_cart_list = sph_loccart2cart(E_sph, dir_sph_list)
 
-npoints = a.theta.shape[0]
+nfreq = len(ap.allomegas)
+ndir = a.theta.shape[0]
 
-σ_ext_list_ir = np.empty((npoints, ss.nirreps), dtype=float)
+k_cart_arr = np.empty((nfreq, ndir, 3), dtype=float)
-σ_scat_list_ir = np.empty((npoints, ss.nirreps), dtype=float)
+wavenumbers = np.empty((nfreq,), dtype=float)
+
+σ_ext_arr_ir = np.empty((nfreq, ndir, ss.nirreps), dtype=float)
+σ_scat_arr_ir = np.empty((nfreq, ndir, ss.nirreps), dtype=float)
 
 outfile_tmp = defaultprefix + ".tmp" if a.output is None else a.output + ".tmp"
 
-for iri in range(ss.nirreps):
+for i, omega in enumerate(ap.allomegas):
+    logging.info("Processing frequency %g eV" % (omega / eV,))
+    if i != 0:
+        ssw = ss(omega)
+    if ssw.wavenumber.imag != 0:
+        warnings.warn("The background medium wavenumber has non-zero imaginary part. Don't expect emaningful results for cross sections.")
+    wavenumber = ssw.wavenumber.real
+    wavenumbers[i] = wavenumber
+
+    k_sph_list = np.array(dir_sph_list, copy=True)
+    k_sph_list[:,0] = wavenumber
+
+    k_cart_arr[i] = sph2cart(k_sph_list)
+
+    for iri in range(ss.nirreps):
         logging.info("processing irrep %d/%d" % (iri, ss.nirreps))
         LU = None # to trigger garbage collection before the next call
         translation_matrix = None
         LU = ssw.scatter_solver(iri)
         logging.info("LU solver created")
-    translation_matrix = ss.translation_matrix_packed(wavenumber, iri, BesselType.REGULAR) + np.eye(ss.saecv_sizes[iri]) 
+        translation_matrix = ssw.translation_matrix_packed(iri, BesselType.REGULAR) + np.eye(ss.saecv_sizes[iri]) 
         logging.info("auxillary translation matrix created")
 
-    for j in range(npoints):
+        for j in range(ndir):
+            k_cart = k_cart_arr[i,j]
             # the following two could be calculated only once, but probably not a big deal
-        ã = ss.planewave_full(k_cart=k_cart_list[j], E_cart=E_cart_list[j])
+            ã = ss.planewave_full(k_cart=k_cart_arr[i,j], E_cart=E_cart_list[j])
             Tã = ssw.apply_Tmatrices_full(ã)
 
             Tãi = ss.pack_vector(Tã, iri)
             ãi = ss.pack_vector(ã, iri)
             fi = LU(Tãi)
-        σ_ext_list_ir[j, iri] = -np.vdot(ãi, fi).real/wavenumber**2
+            σ_ext_arr_ir[i, j, iri] = -np.vdot(ãi, fi).real/wavenumber**2
-        σ_scat_list_ir[j, iri] = np.vdot(fi,np.dot(translation_matrix, fi)).real/wavenumber**2
+            σ_scat_arr_ir[i, j, iri] = np.vdot(fi,np.dot(translation_matrix, fi)).real/wavenumber**2
         if a.save_gradually:
-        iriout = outfile_tmp + ".%d" % iri
+            iriout = outfile_tmp + ".%d.%d" % (i, iri)
-        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),
+            np.savez(iriout, omegai=i, iri=iri, meta=vars(a), omega=omega, k_sph=k_sph_list, k_cart = k_cart_arr, E_cart=E_cart_list, E_sph=np.array(E_sph),
-		 omega=omega, wavenumber=wavenumber, σ_ext_list_ir=σ_ext_list_ir[:,iri], σ_scat_list_ir=σ_scat_list_ir[:,iri])
+                     wavenumber=wavenumber, σ_ext_list_ir=σ_ext_arr_ir[i,:,iri], σ_scat_list_ir=σ_scat_list_ir[i,:,iri])
             logging.info("partial results saved to %s"%iriout)
 
-σ_abs_list_ir = σ_ext_list_ir - σ_scat_list_ir
+σ_abs_arr_ir = σ_ext_arr_ir - σ_scat_arr_ir
-σ_abs= np.sum(σ_abs_list_ir, axis=-1)
+σ_abs_arr = np.sum(σ_abs_arr_ir, axis=-1)
-σ_scat= np.sum(σ_scat_list_ir, axis=-1)
+σ_scat_arr = np.sum(σ_scat_arr_ir, axis=-1)
-σ_ext= np.sum(σ_ext_list_ir, axis=-1)
+σ_ext_arr = np.sum(σ_ext_arr_ir, axis=-1)
 
 
 outfile = defaultprefix + ".npz" if a.output is None else a.output
-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),
+np.savez(outfile, meta=vars(a), k_sph=k_sph_list, k_cart = k_cart_arr, E_cart=E_cart_list, E_sph=np.array(E_sph),
-        σ_ext=σ_ext,σ_abs=σ_abs,σ_scat=σ_scat,
+        σ_ext=σ_ext_arr,σ_abs=σ_abs_arr,σ_scat=σ_scat_arr,
-        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
+        σ_ext_ir=σ_ext_arr_ir,σ_abs_ir=σ_abs_arr_ir,σ_scat_ir=σ_scat_arr_ir, omega=ap.allomegas, wavenumbers=wavenumbers
        )
 logging.info("Saved to %s" % outfile)
 
-
 if a.plot or (a.plot_out is not None):
     import matplotlib
+    from matplotlib.backends.backend_pdf import PdfPages
     matplotlib.use('pdf')
     from matplotlib import pyplot as plt
+    from scipy.interpolate import griddata
+
+    plotfile = defaultprefix + ".pdf" if a.plot_out is None else a.plot_out
+    with PdfPages(plotfile) as pdf:
+        ipm = 'nearest'
+        sintheta = np.sin(a.theta)
+        if False: #len(ap.omega_ranges) != 0:
+            # angle plot ---------------------------------
+            fig = plt.figure(figsize=(210/25.4, 297/25.4))
+            vmax = max(np.amax(σ_ext_arr), np.amax(σ_scat_arr), np.amax(σ_abs_arr))
+            vmin = min(np.amin(σ_ext_arr), np.amin(σ_scat_arr), np.amin(σ_abs_arr))
+
+            ax = fig.add_subplot(311)
+            ax.pcolormesh(a.theta, ap.allomegas/eh, σ_ext_arr, vmin=vmin, vmax=vmax)
+            ax.set_xlabel('$\\theta$')
+            ax.set_ylabel('$\\hbar\\omega / \\mathrm{eV}$')
+            ax.set_title('$\\sigma_\\mathrm{ext}$')
+
+            ax = fig.add_subplot(312)
+            ax.pcolormesh(a.theta, ap.allomegas/eh, σ_scat_arr, vmin=vmin, vmax=vmax)
+            ax.set_xlabel('$\\theta$')
+            ax.set_ylabel('$\\hbar\\omega / \\mathrm{eV}$')
+            ax.set_title('$\\sigma_\\mathrm{scat}$')
+
+            ax = fig.add_subplot(313)
+            im = ax.pcolormesh(a.theta, ap.allomegas/eh, σ_abs_arr, vmin=vmin, vmax=vmax)
+            ax.set_xlabel('$\\theta$')
+            ax.set_ylabel('$\\hbar\\omega / \\mathrm{eV}$')
+            ax.set_title('$\\sigma_\\mathrm{abs}$')
+
+
+            fig.subplots_adjust(right=0.8)
+            fig.colorbar(im, cax = fig.add_axes([0.85, 0.15, 0.05, 0.7]))
+
+            pdf.savefig(fig)
+            plt.close(fig)
+
+        if len(ap.omega_ranges) != 0:
+            # "k-space" plot -----------------------------
+            domega = np.amin(np.diff(ap.allomegas))
+            dsintheta = np.amin(abs(np.diff(sintheta)))
+            dk = dsintheta * wavenumbers[0]
+
+            # target image grid
+            grid_y, grid_x = np.mgrid[ap.allomegas[0] : ap.allomegas[-1] : domega, np.amin(sintheta) * wavenumbers[-1] : np.amax(sintheta) * wavenumbers[-1] : dk]
+            imextent = (np.amin(sintheta) * wavenumbers[-1] / 1e6, np.amax(sintheta) * wavenumbers[-1] / 1e6, ap.allomegas[0] / eh, ap.allomegas[-1] / eh)
+
+            # source coordinates for griddata
+            ktheta = sintheta[None, :] * wavenumbers[:, None]
+            omegapoints = np.broadcast_to(ap.allomegas[:, None], ktheta.shape)
+            points = np.stack( (ktheta.flatten(), omegapoints.flatten()), axis = -1)
+
+            fig = plt.figure(figsize=(210/25.4, 297/25.4))
+            vmax = np.amax(σ_ext_arr)
+
+            ax = fig.add_subplot(311)
+            grid_z = griddata(points, σ_ext_arr.flatten(), (grid_x, grid_y), method = ipm)
+            ax.imshow(grid_z, extent = imextent, origin = 'lower', vmin = 0, vmax = vmax, aspect = 'auto', interpolation='none')
+            ax.set_xlabel('$k_\\theta / \\mathrm{\\mu m^{-1}}$')
+            ax.set_ylabel('$\\hbar\\omega / \\mathrm{eV}$')
+            ax.set_title('$\\sigma_\\mathrm{ext}$')
+
+            ax = fig.add_subplot(312)
+            grid_z = griddata(points, σ_scat_arr.flatten(), (grid_x, grid_y), method = ipm)
+            ax.imshow(grid_z, extent = imextent, origin = 'lower', vmin = 0, vmax = vmax, aspect = 'auto', interpolation='none')
+            ax.set_xlabel('$k_\\theta / \\mathrm{\\mu m^{-1}}$')
+            ax.set_ylabel('$\\hbar\\omega / \\mathrm{eV}$')
+            ax.set_title('$\\sigma_\\mathrm{scat}$')
+
+            ax = fig.add_subplot(313)
+            grid_z = griddata(points, σ_abs_arr.flatten(), (grid_x, grid_y), method = ipm)
+            im = ax.imshow(grid_z, extent = imextent, origin = 'lower', vmin = 0, vmax = vmax, aspect = 'auto', interpolation='none')
+            ax.set_xlabel('$k_\\theta / \\mathrm{\\mu m^{-1}}$')
+            ax.set_ylabel('$\\hbar\\omega / \\mathrm{eV}$')
+            ax.set_title('$\\sigma_\\mathrm{abs}$')
+
+            fig.subplots_adjust(right=0.8)
+            fig.colorbar(im, cax = fig.add_axes([0.85, 0.15, 0.05, 0.7]))
+
+            pdf.savefig(fig)
+            plt.close(fig)
+
+        for omega in ap.omega_singles:
+            i = np.searchsorted(ap.allomegas, omega)
 
             fig = plt.figure()
+            fig.suptitle("%g eV" % (omega / eh))
             ax = fig.add_subplot(111)
             sintheta = np.sin(a.theta)
-    ax.plot(sintheta, σ_ext*1e12,label='$\sigma_\mathrm{ext}$')
+            ax.plot(sintheta, σ_ext_arr[i]*1e12,label='$\sigma_\mathrm{ext}$')
-    ax.plot(sintheta, σ_scat*1e12, label='$\sigma_\mathrm{scat}$')
+            ax.plot(sintheta, σ_scat_arr[i]*1e12, label='$\sigma_\mathrm{scat}$')
-    ax.plot(sintheta, σ_abs*1e12, label='$\sigma_\mathrm{abs}$')
+            ax.plot(sintheta, σ_abs_arr[i]*1e12, label='$\sigma_\mathrm{abs}$')
             ax.legend()
             ax.set_xlabel('$\sin\\theta$')
             ax.set_ylabel('$\sigma/\mathrm{\mu m^2}$')
 
-    plotfile = defaultprefix + ".pdf" if a.plot_out is None else a.plot_out
+            pdf.savefig(fig)
-    fig.savefig(plotfile)
+            plt.close(fig)
+
 
 exit(0)
 

misc/infiniterectlat-scatter.py

@@ -34,8 +34,8 @@ px, py = a.period
 
 particlestr = ("sph" if a.height is None else "cyl") + ("_r%gnm" % (a.radius*1e9))
 if a.height is not None: particlestr += "_h%gnm" % (a.height * 1e9)
-defaultprefix = "%s_p%gnmx%gnm_m%s_n%g_φ%g_θ(%g_%g)π_ψ%gπ_χ%gπ_f%s_L%d" % (
+defaultprefix = "%s_p%gnmx%gnm_m%s_bg%s_φ%g_θ(%g_%g)π_ψ%gπ_χ%gπ_f%s_L%d" % (
-    particlestr, px*1e9, py*1e9, 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, ap.omega_descr, a.lMax)
+    particlestr, px*1e9, py*1e9, str(a.material), str(a.background), a.phi/pi, np.amin(a.theta)/pi, np.amax(a.theta)/pi, a.psi/pi, a.chi/pi, ap.omega_descr, a.lMax)
 logging.info("Default file prefix: %s" % defaultprefix)
 
 

misc/rectlat_simple_modes.py

@@ -3,7 +3,7 @@
 import math
 from qpms.argproc import ArgParser
 
-ap = ArgParser(['rectlattice2d', 'single_particle', 'single_lMax'])
+ap = ArgParser(['rectlattice2d', 'const_real_background', 'single_particle', 'single_lMax']) # const_real_background needed for calculation of the diffracted orders
 ap.add_argument("-k", nargs=2, type=float, required=True, help='k vector', metavar=('K_X', 'K_Y'))
 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)")
 ap.add_argument("--rank-tol", type=float, required=False)

qpms/argproc.py

@@ -4,6 +4,14 @@ Common snippets for argument processing in command line scripts; legacy scripts
 
 import argparse
 import sys
+import warnings
+
+def flatten(S):
+    if S == []:
+        return S
+    if isinstance(S[0], list):
+        return flatten(S[0]) + flatten(S[1:])
+    return S[:1] + flatten(S[1:])
 
 def make_action_sharedlist(opname, listname):
     class opAction(argparse.Action):
@@ -13,6 +21,40 @@ def make_action_sharedlist(opname, listname):
             getattr(args, listname).append((opname, values))
     return opAction
 
+def make_dict_action(argtype=None, postaction='store', first_is_key=True):
+    class DictAction(argparse.Action):
+        #def __init__(self, option_strings, dest, nargs=None, **kwargs):
+        #    if nargs is not None:
+        #    raise ValueError("nargs not allowed")
+        #    super(DictAction, self).__init__(option_strings, dest, **kwargs)
+        def __call__(self, parser, namespace, values, option_string=None):
+            if first_is_key: # For the labeled versions
+                key = values[0]
+                vals = values[1:]
+            else: # For the default values
+                key = None
+                vals = values
+            if argtype is not None:
+                if (first_is_key and self.nargs == 2) or (not first_is_key and self.nargs == 1):
+                    vals = argtype(vals[0]) # avoid having lists in this case
+                else:
+                    vals = [argtype(val) for val in vals]
+            ledict = getattr(namespace, self.dest, {})
+            if ledict is None:
+                ledict = {}
+            if postaction=='store':
+                ledict[key] = vals
+            elif postaction=='append':
+                lelist = ledict.get(key, [])
+                lelist.append(vals)
+                ledict[key] = lelist
+            setattr(namespace, self.dest, ledict)
+    return DictAction
+
+
+class ArgumentProcessingError(Exception):
+    pass
+
 class AppendTupleAction(argparse.Action):
     ''' A variation on the 'append' builtin action from argparse, but uses tuples for the internal groupings instead of lists ''' 
     def __call__(self, parser, args, values, option_string=None):
@@ -39,17 +81,14 @@ def float_range(string):
         steps = None
         match = re.match(r's?([^:]+):([^|]+)\|(.+)', string)
         if match:
-            #print("first:last|steps", match.group(1,2,3))
             steps = int(match.group(3))
         else:
             match = re.match(r's?([^:]+):([^:]+):(.+)', string)
             if match:
-                #print("first:last:increment", match.group(1,2,3))
                 increment = float(match.group(3))
             else:
                 match = re.match(r's?([^:]+):(.+)', string)
                 if match:
-                    #print("first:last", match.group(1,2))
                     steps = 50
                 else: 
                     argparse.ArgumentTypeError('Invalid float/sequence format: "%s"' % string)
@@ -61,6 +100,24 @@ def float_range(string):
         else:
             return np.arange(first, last, increment)
 
+def material_spec(string):
+    """Tries to parse a string as a material specification, i.e. a 
+    real or complex number or one of the string in built-in Lorentz-Drude models.
+
+    Tries to interpret the string as 1) float, 2) complex, 3) Lorentz-Drude key.
+    Raises argparse.ArgumentTypeError on failure.
+    """
+    from .cymaterials import lorentz_drude
+    if string in lorentz_drude.keys():
+        return string
+    else:
+        try: lemat = float(string)
+        except ValueError:
+            try: lemat = complex(string)
+            except ValueError as ve:
+                raise argpares.ArgumentTypeError("Material specification must be a supported material name %s, or a number" % (str(lorentz_drude.keys()),)) from ve
+        return lemat
+
 class ArgParser:
     ''' Common argument parsing engine for QPMS python CLI scripts. '''
     
@@ -87,56 +144,143 @@ class ArgParser:
         pwgrp.add_argument("-χ", "--chi", type=float, default=0,
             help='Polarisation parameter χ in multiples of π/2. 0 for linear, 0.5 for circular pol.')
 
+    def __add_manyparticle_argparse_group(ap):
+        mpgrp = ap.add_argument_group('Many particle specification', "TODO DOC")
+        mpgrp.add_argument("-p", "--position", nargs='+', action=make_dict_action(argtype=float, postaction='append',
+            first_is_key=False), help="Particle positions, cartesion coordinates (default particle properties)")
+        mpgrp.add_argument("+p", "++position", nargs='+', action=make_dict_action(argtype=float, postaction='append', 
+            first_is_key=True), help="Particle positions, cartesian coordinates (labeled)")
+        mpgrp.add_argument("-L", "--lMax", nargs=1, default={},
+                action=make_dict_action(argtype=int, postaction='store', first_is_key=False,),
+                help="Cutoff multipole degree (default)")
+        mpgrp.add_argument("+L", "++lMax", nargs=2, 
+                action=make_dict_action(argtype=int, postaction='store', first_is_key=True,),
+            help="Cutoff multipole degree (labeled)")
+        mpgrp.add_argument("-m", "--material", nargs=1, default={},
+                action=make_dict_action(argtype=material_spec, postaction='store', first_is_key=False,),
+                help='particle material (Au, Ag, ... for Lorentz-Drude or number for constant refractive index) (default)')
+        mpgrp.add_argument("+m", "++material", nargs=2,
+                action=make_dict_action(argtype=material_spec, postaction='store', first_is_key=True,),
+                help='particle material (Au, Ag, ... for Lorentz-Drude or number for constant refractive index) (labeled)')
+        mpgrp.add_argument("-r", "--radius", nargs=1, default={},
+                action=make_dict_action(argtype=float, postaction='store', first_is_key=False,),
+                help='particle radius (sphere or cylinder; default)')
+        mpgrp.add_argument("+r", "++radius", nargs=2,
+                action=make_dict_action(argtype=float, postaction='store', first_is_key=True,),
+                help='particle radius (sphere or cylinder; labeled)')
+        mpgrp.add_argument("-H", "--height", nargs=1, default={},
+                action=make_dict_action(argtype=float, postaction='store', first_is_key=False,),
+                help='particle radius (cylinder; default)')
+        mpgrp.add_argument("+H", "++height", nargs=2,
+                action=make_dict_action(argtype=float, postaction='store', first_is_key=True,),
+                help='particle radius (cylinder; labeled)')
+
     atomic_arguments = {
             'rectlattice2d_periods': lambda ap: ap.add_argument("-p", "--period", type=float, nargs='+', required=True, help='square/rectangular lattice periods', metavar=('px','[py]')),
             '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')),
             'single_frequency_eV': lambda ap: ap.add_argument("-f", "--eV", type=float, required=True, help='radiation angular frequency in eV'),
             'multiple_frequency_eV_optional': lambda ap: ap.add_argument("-f", "--eV", type=float, nargs='*', help='radiation angular frequency in eV (additional)'),
             'seq_frequency_eV': lambda ap: ap.add_argument("-F", "--eV-seq", type=float, nargs=3, required=True, help='uniform radiation angular frequency sequence in eV', metavar=('FIRST', 'INCREMENT', 'LAST')),
-            'real_frequencies_eV_ng': lambda ap: ap.add_argument("-f", "--eV", type=float_range, nargs='+', required=True, help='Angular frequency (or angular frequency range) in eV'),
+            'real_frequencies_eV_ng': lambda ap: ap.add_argument("-f", "--eV", type=float_range, nargs=1, action='append', required=True, help='Angular frequency (or angular frequency range) in eV'), # nargs='+', action='extend' would be better, but action='extend' requires python>=3.8
-            'single_material': lambda ap: ap.add_argument("-m", "--material", help='particle material (Au, Ag, ... for Lorentz-Drude or number for constant refractive index)', default='Au', required=True),
+            'single_material': lambda ap: ap.add_argument("-m", "--material", help='particle material (Au, Ag, ... for Lorentz-Drude or number for constant refractive index)', type=material_spec, required=True),
             'single_radius': lambda ap: ap.add_argument("-r", "--radius", type=float, required=True, help='particle radius (sphere or cylinder)'),
             'single_height': lambda ap: ap.add_argument("-H", "--height", type=float, help='cylindrical particle height; if not provided, particle is assumed to be spherical'),
             'single_kvec2': lambda ap: ap.add_argument("-k", '--kx-lim', nargs=2, type=float, required=True, help='k vector', metavar=('KX_MIN', 'KX_MAX')),
             'kpi': lambda ap: 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)"),
-            'bg_refractive_index': lambda ap: ap.add_argument("-n", "--refractive-index", type=float, default=1.52, help='background medium refractive index'),
+            'bg_real_refractive_index': lambda ap: ap.add_argument("-n", "--refractive-index", type=float, default=1., help='background medium strictly real refractive index'),
+            'bg_analytical': lambda ap: ap.add_argument("-B", "--background", type=material_spec, default=1., help="Background medium specification (constant real or complex refractive index, or supported material label)"),
             'single_lMax': lambda ap: ap.add_argument("-L", "--lMax", type=int, required=True, default=3, help='multipole degree cutoff'),
             'single_lMax_extend': lambda ap: ap.add_argument("--lMax-extend", type=int, required=False, default=6, help='multipole degree cutoff for T-matrix calculation (cylindrical particles only'),
             'outfile': lambda ap: ap.add_argument("-o", "--output", type=str, required=False, help='output path (if not provided, will be generated automatically)'), # TODO consider type=argparse.FileType('w')
             'plot_out': lambda ap: ap.add_argument("-O", "--plot-out", type=str, required=False, help="path to plot output (optional)"),
             'plot_do': lambda ap: ap.add_argument("-P", "--plot", action='store_true', help="if -p not given, plot to a default path"),
-            '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')),
+            'lattice2d_basis': lambda ap: ap.add_argument("-b", "--basis-vector", nargs='+', action=AppendTupleAction, help="basis vector in xy-cartesian coordinates (two required)", required=True, dest='basis_vectors', metavar=('X', 'Y')),
             'planewave_pol_angles': __add_planewave_argparse_group,
+            'multi_particle': __add_manyparticle_argparse_group,
     }
 
-    feature_sets_available = { # name : (description, dependencies, atoms not in other dependencies, methods called after parsing) 
+    feature_sets_available = { # name : (description, dependencies, atoms not in other dependencies, methods called after parsing, "virtual" features provided) 
-            'background': ("Background medium definition (currently only constant epsilon supported)", (), ('bg_refractive_index',), ('_eval_background_epsmu',)),
+            'const_real_background': ("Background medium with constant real refractive index", (), ('bg_real_refractive_index',), ('_eval_const_background_epsmu',), ('background', 'background_analytical')),
-            'single_particle': ("Single particle definition (shape [currently spherical or cylindrical]) and materials, incl. background)", ('background',), ('single_material', 'single_radius', 'single_height', 'single_lMax_extend'), ('_eval_single_tmgen',)),
+            'background' : ("Most general background medium specification currently supported", ('background_analytical',), (), (), ()),
-            'single_lMax': ("Single particle lMax definition", (), ('single_lMax',), ()),
+            'background_analytical' : ("Background medium model holomorphic for 'reasonably large' complex frequency areas", (), ('bg_analytical',), ('_eval_analytical_background_epsmugen',), ('background',)),
-            'single_omega': ("Single angular frequency", (), ('single_frequency_eV',), ('_eval_single_omega',)),
+            'single_particle': ("Single particle definition (shape [currently spherical or cylindrical]) and materials, incl. background)", ('background',), ('single_material', 'single_radius', 'single_height', 'single_lMax_extend'), ('_eval_single_tmgen',), ()),
-            'omega_seq': ("Equidistant real frequency range with possibility of adding individual frequencies", (), ('seq_frequency_eV', 'multiple_frequency_eV_optional',), ('_eval_omega_seq',)),
+            'multi_particle': ("One or more particle definition (shape [curently spherical or cylindrical]), materials, and positions)", ('background',), ('multi_particle',), ('_process_multi_particle',), ()),
-            'omega_seq_real_ng': ("Equidistant real frequency ranges or individual frequencies (new syntax)", (), ('real_frequencies_eV_ng',), ('_eval_omega_seq_real_ng',)),
+            'single_lMax': ("Single particle lMax definition", (), ('single_lMax',), (), ()),
-            'lattice2d': ("Specification of a generic 2d lattice (spanned by the x,y axes)", (), ('lattice2d_basis',), ('_eval_lattice2d',)),
+            'single_omega': ("Single angular frequency", (), ('single_frequency_eV',), ('_eval_single_omega',), ()),
-            'rectlattice2d': ("Specification of a rectangular 2d lattice; conflicts with lattice2d", (), ('rectlattice2d_periods',), ('_eval_rectlattice2d',)),
+            'omega_seq': ("Equidistant real frequency range with possibility of adding individual frequencies", (), ('seq_frequency_eV', 'multiple_frequency_eV_optional',), ('_eval_omega_seq',), ()),
-            'rectlattice2d_finite': ("Specification of a rectangular 2d lattice; conflicts with lattice2d", ('rectlattice2d',), ('rectlattice2d_counts',), ()),
+            'omega_seq_real_ng': ("Equidistant real frequency ranges or individual frequencies (new syntax)", (), ('real_frequencies_eV_ng',), ('_eval_omega_seq_real_ng',), ()),
-            'planewave': ("Specification of a normalised plane wave (typically used for scattering) with a full polarisation state", (), ('planewave_pol_angles',), ("_process_planewave_angles",)),
+            'lattice2d': ("Specification of a generic 2d lattice (spanned by the x,y axes)", (), ('lattice2d_basis',), ('_eval_lattice2d',), ()),
+            'rectlattice2d': ("Specification of a rectangular 2d lattice; conflicts with lattice2d", (), ('rectlattice2d_periods',), ('_eval_rectlattice2d',), ()),
+            'rectlattice2d_finite': ("Specification of a rectangular 2d lattice; conflicts with lattice2d", ('rectlattice2d',), ('rectlattice2d_counts',), (), ()),
+            'planewave': ("Specification of a normalised plane wave (typically used for scattering) with a full polarisation state", (), ('planewave_pol_angles',), ("_process_planewave_angles",), ()),
     }
 
 
     def __init__(self, features=[]):
-        self.ap = argparse.ArgumentParser()
+        prefix_chars = '+-' if 'multi_particle' in features else '-'
+        self.ap = argparse.ArgumentParser(prefix_chars=prefix_chars)
         self.features_enabled = set()
         self.call_at_parse_list = []
         self.parsed = False
         for feat in features:
             self.add_feature(feat)
+        self._emg_register = {} # EpsMuGenerator dictionary to avoid recreating equivalent instances; filled by _add_emg()
+        self._tmg_register = {} # TMatrixGenerator dictionary to avoid recreating equivalent instances; filled by _add_tmg()
+        self._bspec_register = {} # Dictionary of used BaseSpecs to keep the equivalent instances unique; filled by _add_bspec()
+
+    def _add_emg(self, emgspec):
+        """Looks up whether if an EpsMuGenerator from given material_spec has been already registered, and if not, creates a new one"""
+        from .cymaterials import EpsMu, EpsMuGenerator, lorentz_drude
+        if emgspec in self._emg_register.keys():
+            return self._emg_register[emgspec]
+        else:
+            if isinstance(emgspec, (float, complex)):
+                emg = EpsMuGenerator(EpsMu(emgspec**2))
+            else:
+                emg = EpsMuGenerator(lorentz_drude[emgspec])
+            self._emg_register[emgspec] = emg
+            return emg
+
+    def _add_tmg(self, tmgspec):
+        """Looks up whether if a T-matrix from given T-matrix specification tuple has been already registered, and if not, creates a new one
+        
+        T-matrix specification shall be of the form 
+        (bg_material_spec, fg_material_spec, shape_spec) where shape_spec is
+        (radius, height, lMax_extend)
+        """
+        if tmgspec in self._tmg_register.keys():
+            return self._tmg_register[tmgspec]
+        else:
+            from .cytmatrices import TMatrixGenerator
+            bgspec, fgspec, (radius, height, lMax_extend) = tmgspec
+            bg = self._add_emg(bgspec)
+            fg = self._add_emg(fgspec)
+            if height is None:
+                tmgen = TMatrixGenerator.sphere(bg, fg, radius)
+            else:
+                tmgen = TMatrixGenerator.cylinder(bg, fg, radius, height, lMax_extend=lMax_extend)
+            self._tmg_register[tmgspec] = tmgen
+            return tmgen
+
+    def _add_bspec(self, key):
+        if key in self._bspec_register.keys():
+            return self._bspec_register[key]
+        else:
+            from .cybspec import BaseSpec
+            if isinstance(key, BaseSpec):
+                bspec = key
+            elif isinstance(key, int):
+                bspec = self._add_bspec(BaseSpec(lMax=key))
+            else: raise TypeError("Can't register this as a BaseSpec")
+            self._bspec_register[key] = bspec
+            return bspec
 
     def add_feature(self, feat):
         if feat not in self.features_enabled:
             if feat not in ArgParser.feature_sets_available:
                 raise ValueError("Unknown ArgParser feature: %s" % feat)
             #resolve dependencies
-            _, deps, atoms, atparse = ArgParser.feature_sets_available[feat]
+            _, deps, atoms, atparse, provides_virtual = ArgParser.feature_sets_available[feat]
             for dep in deps:
                 self.add_feature(dep)
             for atom in atoms: # maybe check whether that atom has already been added sometimes in the future?
@@ -144,6 +288,8 @@ class ArgParser:
             for methodname in atparse:
                 self.call_at_parse_list.append(methodname)
             self.features_enabled.add(feat)
+            for feat_virt in provides_virtual:
+                self.features_enabled.add(feat_virt)
 
     def add_argument(self, *args, **kwargs):
         '''Add a custom argument directly to the standard library ArgParser object'''
@@ -153,7 +299,11 @@ class ArgParser:
         self.args = self.ap.parse_args(*args, **kwargs)
         if process_data:
             for method in self.call_at_parse_list:
+                try:
                     getattr(self, method)()
+                except ArgumentProcessingError:
+                    err = sys.exc_info()[1]
+                    self.ap.error(str(err))
         return self.args
     
     def __getattr__(self, name):
@@ -162,30 +312,24 @@ class ArgParser:
 
     # Methods to initialise the related data structures:
 
-    def _eval_background_epsmu(self): # feature: background
+    def _eval_const_background_epsmu(self): # feature: const_real_background
-        from .cymaterials import EpsMu, EpsMuGenerator
+        self.args.background = self.args.refractive_index
-        self.background_epsmu = EpsMu(self.args.refractive_index**2)
+        self._eval_analytical_background_epsmugen()
-        self.background_emg = EpsMuGenerator(self.background_epsmu)
+    
+    def _eval_analytical_background_epsmugen(self): # feature: background_analytical
+        a = self.args
+        from .cymaterials import EpsMu
+        if isinstance(a.background, (float, complex)):
+            self.background_epsmu = EpsMu(a.background**2)
+        self.background_emg = self._add_emg(a.background)
 
     def _eval_single_tmgen(self): # feature: single_particle
         a = self.args
         from .cymaterials import EpsMuGenerator, lorentz_drude
         from .cytmatrices import TMatrixGenerator
-        if a.material in lorentz_drude.keys():
+        self.foreground_emg = self._add_emg(a.material)
-            self.foreground_emg = EpsMuGenerator(lorentz_drude[a.material])
+        self.tmgen = self._add_tmg((a.background, a.material, (a.radius, a.height, a.lMax_extend)))
-        else:
+        self.bspec = self._add_bspec(a.lMax)
-            try: lemat = float(a.material)
-            except ValueError:
-                try: lemat = complex(a.material)
-                except ValueError as ve:
-                    raise ValueError("--material must be either a label such as 'Ag', 'Au', or a number") from ve
-            a.material = lemat
-            self.foreground_emg = EpsMuGenerator(EpsMu(a.material**2))
-
-        if a.height is None:
-            self.tmgen = TMatrixGenerator.sphere(self.background_emg, self.foreground_emg, a.radius)
-        else:
-            self.tmgen = TMatrixGenerator.cylinder(self.background_emg, self.foreground_emg, a.radius, a.height, lMax_extend = a.lMax_extend)
 
     def _eval_single_omega(self): # feature: single_omega
         from .constants import eV, hbar
@@ -205,7 +349,7 @@ class ArgParser:
         import numpy as np
         from .constants import eV, hbar
         eh = eV / hbar
-        self.omegas = [omega_eV * eh for  omega_eV in self.args.eV]
+        self.omegas = [omega_eV * eh for  omega_eV in flatten(self.args.eV)]
         self.omega_max = max(om if isinstance(om, float) else max(om) for om in self.omegas)
         self.omega_min = min(om if isinstance(om, float) else min(om) for om in self.omegas)
         self.omega_singles = [om for om in self.omegas if isinstance(om, float)]
@@ -225,7 +369,7 @@ class ArgParser:
         l = len(self.args.basis_vectors)
         if l != 2: raise ValueError('Two basis vectors must be specified (have %d)' % l)
         from .qpms_c import lll_reduce
-        self.direct_basis = lll_reduce(self.args.basis_vector, delta=1.)
+        self.direct_basis = lll_reduce(self.args.basis_vectors, delta=1.)
         import numpy as np
         self.reciprocal_basis1 = np.linalg.inv(self.direct_basis)
         self.reciprocal_basis2pi = 2 * np.pi * self.reciprocal_basis1
@@ -255,3 +399,66 @@ class ArgParser:
         a.theta = a.theta * pi2
         a.phi = a.phi * pi2
 
+    def _process_multi_particle(self): # feature: multi_particle
+        a = self.args
+        self.tmspecs = {}
+        self.tmgens = {}
+        self.bspecs = {}
+        self.positions = {}
+        pos13, pos23, pos33 = False, False, False # used to 
+        if len(a.position.keys()) == 0:
+            warnings.warn("No particle position (-p or +p) specified, assuming single particle in the origin / single particle per unit cell!")
+            a.position[None] = [(0.,0.,0.)]
+        for poslabel in a.position.keys():
+            try:
+                lMax = a.lMax.get(poslabel, False) or a.lMax[None]
+                radius = a.radius.get(poslabel, False) or a.radius[None]
+                # Height is "inherited" only together with radius
+                height = a.height.get(poslabel, None) if poslabel in a.radius.keys() else a.height.get(None, None)
+                if hasattr(a, 'lMax_extend'):
+                    lMax_extend = a.lMax_extend.get(poslabel, False) or a.lMax_extend.get(None, False) or None
+                else:
+                    lMax_extend = None
+                material = a.material.get(poslabel, False) or a.material[None]
+            except (TypeError, KeyError) as exc:
+                if poslabel is None:
+                    raise ArgumentProcessingError("Unlabeled particles' positions (-p) specified, but some default particle properties are missing (--lMax, --radius, and --material have to be specified)") from exc
+                else:
+                    raise ArgumentProcessingError(("Incomplete specification of '%s'-labeled particles: you must"
+                        "provide at least ++lMax, ++radius, ++material arguments with the label, or the fallback arguments"
+                        "--lMax, --radius, --material.")%(str(poslabel),)) from exc
+            tmspec = (a.background, material, (radius, height, lMax_extend)) 
+            self.tmspecs[poslabel] = tmspec
+            self.tmgens[poslabel] = self._add_tmg(tmspec)
+            self.bspecs[poslabel] = self._add_bspec(lMax)
+            poslist_cured = []
+            for pos in a.position[poslabel]:
+                if len(pos) == 1:
+                    pos_cured = (0., 0., pos[0])
+                    pos13 = True
+                elif len(pos) == 2:
+                    pos_cured = (pos[0], pos[1], 0.)
+                    pos23 = True
+                elif len(pos) == 3:
+                    pos_cured = pos
+                    pos33 = True
+                else:
+                    raise argparse.ArgumentTypeError("Each -p / +p argument requires 1 to 3 cartesian coordinates")
+                poslist_cured.append(pos_cured)
+            self.positions[poslabel] = poslist_cured
+        if pos13 and pos23:
+            warnings.warn("Both 1D and 2D position specifications used. The former are interpreted as z coordinates while the latter as x, y coordinates")
+
+    def get_particles(self):
+        """Creates a list of Particle instances that can be directly used in ScatteringSystem.create().
+
+        Assumes that self._process_multi_particle() has been already called.
+        """
+        from .qpms_c import Particle
+        plist = []
+        for poslabel, poss in self.positions.items():
+            t = self.tmgens[poslabel]
+            bspec = self.bspecs[poslabel]
+            plist.extend([Particle(pos, t, bspec=bspec) for pos in poss])
+        return plist
+

qpms/qpms_c.pyx

@@ -726,14 +726,14 @@ cdef class ScatteringSystem:
                 qpms_scatsys_periodic_build_translation_matrix_full(&target_view[0][0], self.s, wavenumber, &blochvector_c)
         return target
 
-    def translation_matrix_packed(self, double k, qpms_iri_t iri, J = QPMS_HANKEL_PLUS):
+    def translation_matrix_packed(self, cdouble wavenumber, qpms_iri_t iri, J = QPMS_HANKEL_PLUS):
         self.check_s()
         cdef size_t rlen = self.saecv_sizes[iri]
         cdef np.ndarray[np.complex_t, ndim=2] target = np.empty(
                 (rlen,rlen),dtype=complex, order='C')
         cdef cdouble[:,::1] target_view = target
         qpms_scatsys_build_translation_matrix_e_irrep_packed(&target_view[0][0],
-                self.s, iri, k, J)
+                self.s, iri, wavenumber, J)
         return target
     
     property fullvec_psizes:
@@ -1020,6 +1020,9 @@ cdef class _ScatteringSystemAtOmega:
     def translation_matrix_full(self, blochvector = None):
         return self.ss_pyref.translation_matrix_full(wavenumber=self.wavenumber, blochvector=blochvector)
 
+    def translation_matrix_packed(self, iri, J = QPMS_HANKEL_PLUS):
+        return self.ss_pyref.translation_matrix_packed(wavenumber=self.wavenumber, iri=iri, J=J)
+
     def scattered_E(self, scatcoeffvector_full, evalpos, bint alt=False, btyp=QPMS_HANKEL_PLUS):
         cdef qpms_bessel_t btyp_c = BesselType(btyp)
         evalpos = np.array(evalpos, dtype=float, copy=False)