xy-periodic lattice scattering support in ScatteringSystem
Gives same results as newbeyn_unitcell 26d6e969 Former-commit-id: 112ab071f41ee556716da67219d859c1dc50ac1d
This commit is contained in:
Marek Nečada
parent
213853e407
commit
3791db2060
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@ -0,0 +1,119 @@
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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', '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.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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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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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_angles(%g_%g)_Ey_f%geV_L%d_cn%d" % (
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particlestr, px*1e9, py*1e9, 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 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
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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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eh = eV/hbar
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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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omega = ap.omega
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bspec = BaseSpec(lMax = a.lMax)
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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], ap.tmgen, bspec=bspec)
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par = [pp]
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ss, ssw = ScatteringSystem.create(par, ap.background_emg, omega, latticebasis = ap.direct_basis)
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if ssw.wavenumber.imag != 0:
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warnings.warn("The background medium wavenumber has non-zero imaginary part. Don't expect meaningful results for cross sections.")
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wavenumber = ssw.wavenumber.real
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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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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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σ_ext_list = np.empty((a.N,), dtype=float)
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σ_scat_list = np.empty((a.N,), dtype=float)
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with pgsl_ignore_error(15): # avoid gsl crashing on underflow
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for j in range(a.N):
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k_cart = k_cart_list[j]
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blochvector = (k_cart[0], k_cart[1], 0)
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# the following two could be calculated only once, but probably not a big deal
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LU = ssw.scatter_solver(k=blochvector)
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ã = ss.planewave_full(k_cart=k_cart, E_cart=E_cart_list[j])
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Tã = ssw.apply_Tmatrices_full(ã)
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f = LU(Tã)
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σ_ext_list[j] = -np.vdot(ã, f).real/wavenumber**2
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translation_matrix = ssw.translation_matrix_full(blochvector=blochvector) + np.eye(ss.fecv_size)
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σ_scat_list[j] = np.vdot(f,np.dot(translation_matrix, f)).real/wavenumber**2
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σ_abs_list = σ_ext_list - σ_scat_list
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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_list,σ_abs=σ_abs_list,σ_scat=σ_scat_list, omega=omega, wavenumber=wavenumber, 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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fig = plt.figure()
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ax = fig.add_subplot(111)
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ax.plot(sinalpha_list, σ_ext_list*1e12,label='$\sigma_\mathrm{ext}$')
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ax.plot(sinalpha_list, σ_scat_list*1e12, label='$\sigma_\mathrm{scat}$')
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ax.plot(sinalpha_list, σ_abs_list*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_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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fig.savefig(plotfile)
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exit(0)
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@ -15,7 +15,7 @@ add_library (qpms SHARED translations.c tmatrices.c vecprint.c vswf.c wigner.c e
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ewaldsf.c pointgroups.c latticegens.c
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lattices2d.c gaunt.c error.c legendre.c symmetries.c vecprint.c
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bessel.c own_zgemm.c parsing.c scatsystem.c materials.c drudeparam_data.c
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lll.c beyn.c
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lll.c beyn.c trivialgroup.c
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)
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use_c99()
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@ -91,8 +91,9 @@ class ArgParser:
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# Methods to initialise the related data structures:
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def _eval_background_epsmu(self): # feature: background
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from .cymaterials import EpsMu
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from .cymaterials import EpsMu, EpsMuGenerator
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self.background_epsmu = EpsMu(self.args.refractive_index**2)
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self.background_emg = EpsMuGenerator(self.background_epsmu)
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def _eval_single_tmgen(self): # feature: single_particle
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a = self.args
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@ -110,9 +111,9 @@ class ArgParser:
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self.foreground_emg = EpsMuGenerator(EpsMu(a.material**2))
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if a.height is None:
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self.tmgen = TMatrixGenerator.sphere(self.background_epsmu, self.foreground_emg, a.radius)
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self.tmgen = TMatrixGenerator.sphere(self.background_emg, self.foreground_emg, a.radius)
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else:
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self.tmgen = TMatrixGenerator.cylinder(self.background_epsmu, self.foreground_emg, a.radius, a.height, lMax_extend = a.lMax_extend)
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self.tmgen = TMatrixGenerator.cylinder(self.background_emg, self.foreground_emg, a.radius, a.height, lMax_extend = a.lMax_extend)
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def _eval_single_omega(self): # feature: single_omega
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from .constants import eV, hbar
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@ -438,7 +438,7 @@ cdef class ScatteringSystem:
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assert(len(latticebasis) <= 3 and len(latticebasis) > 0)
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orig.lattice_dimension = len(latticebasis)
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for d in range(len(latticebasis)):
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orig.per.lattice_basis[d] = {'x' : latticebasis[d][0], 'y' : latticebasis[d][1], 'z' : latticebasis[d][2]}
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orig.per.lattice_basis[d] = {'x' : latticebasis[d][0], 'y' : latticebasis[d][1], 'z' : latticebasis[d][2] if len(latticebasis[d]) >= 3 else 0}
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else: orig.lattice_dimension = 0
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ssw = qpms_scatsys_apply_symmetry(&orig, sym.rawpointer(), omega, &QPMS_TOLERANCE_DEFAULT)
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ss = ssw[0].ss
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@ -495,6 +495,17 @@ cdef class ScatteringSystem:
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def __get__(self):
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self.check_s()
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return self.s[0].sym[0].nirreps
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property lattice_dimension:
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def __get__(self):
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return self.s[0].lattice_dimension
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property unitcell_volume:
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def __get__(self):
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self.check_s()
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if self.lattice_dimension:
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return self.s[0].per.unitcell_volume
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else:
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return None
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def pack_vector(self, vect, iri):
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self.check_s()
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@ -552,13 +563,24 @@ cdef class ScatteringSystem:
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self.s, iri, 0)
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return target_np
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def translation_matrix_full(self, double k, J = QPMS_HANKEL_PLUS):
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def translation_matrix_full(self, cdouble wavenumber, blochvector = None, J = QPMS_HANKEL_PLUS):
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self.check_s()
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cdef size_t flen = self.s[0].fecv_size
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cdef np.ndarray[np.complex_t, ndim=2] target = np.empty(
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(flen,flen),dtype=complex, order='C')
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cdef cdouble[:,::1] target_view = target
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qpms_scatsys_build_translation_matrix_e_full(&target_view[0][0], self.s, k, J)
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cdef cart3_t blochvector_c
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if self.lattice_dimension == 0:
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if blochvector is None:
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qpms_scatsys_build_translation_matrix_e_full(&target_view[0][0], self.s, wavenumber, J)
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else: raise ValueError("Can't use blochvector with non-periodic system")
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else:
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if blochvector is None: raise ValueError("Valid blochvector must be specified for periodic system")
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else:
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if J != QPMS_HANKEL_PLUS:
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raise NotImplementedError("Translation operators based on other than Hankel+ functions not supperted in periodic systems")
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blochvector_c = {'x': blochvector[0], 'y': blochvector[1], 'z': blochvector[2]}
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qpms_scatsys_periodic_build_translation_matrix_full(&target_view[0][0], self.s, wavenumber, &blochvector_c)
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return target
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def translation_matrix_packed(self, double k, qpms_iri_t iri, J = QPMS_HANKEL_PLUS):
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@ -637,7 +659,7 @@ cdef class ScatteringSystem:
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rank_tol, rank_min_sel, res_tol)
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if res == NULL: raise RuntimeError
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cdef size_t neig = res[0].neig
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cdef size_t neig = res[0].neig, i, j
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cdef size_t vlen = res[0].vlen # should be equal to self.s.fecv_size
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cdef np.ndarray[complex, ndim=1] eigval = np.empty((neig,), dtype=complex)
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@ -676,6 +698,16 @@ cdef class ScatteringSystem:
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return retdict
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cdef class _ScatteringSystemAtOmegaK:
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'''
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Wrapper over the C qpms_scatsys_at_omega_k_t structure
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'''
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cdef qpms_scatsys_at_omega_k_t sswk
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cdef _ScatteringSystemAtOmega ssw_pyref
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cdef qpms_scatsys_at_omega_k_t *rawpointer(self):
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return &self.sswk
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cdef class _ScatteringSystemAtOmega:
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'''
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Wrapper over the C qpms_scatsys_at_omega_t structure
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@ -691,6 +723,11 @@ cdef class _ScatteringSystemAtOmega:
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self.ss_pyref.check_s()
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#TODO is there a way to disable the constructor outside this module?
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def ensure_finite(self):
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if self.ssw[0].ss[0].lattice_dimension != 0:
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raise NotImplementedError("Operation not supported for periodic systems")
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def __dealloc__(self):
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if (self.ssw):
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qpms_scatsys_at_omega_free(self.ssw)
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@ -711,9 +748,20 @@ cdef class _ScatteringSystemAtOmega:
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cdef qpms_scatsys_at_omega_t *rawpointer(self):
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return self.ssw
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def scatter_solver(self, iri=None):
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def scatter_solver(self, iri=None, k=None):
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self.check()
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return ScatteringMatrix(self, iri)
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cdef _ScatteringSystemAtOmegaK sswk # used only for periodic systems
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if(self.ssw[0].ss[0].lattice_dimension == 0):
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return ScatteringMatrix(self, iri=iri)
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else:
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if iri is not None:
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raise NotImplementedError("Irrep decomposition not (yet) supported for periodic systems")
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sswk = _ScatteringSystemAtOmegaK()
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sswk.sswk.ssw = self.ssw
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sswk.sswk.k[0] = k[0]
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sswk.sswk.k[1] = k[1]
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sswk.sswk.k[2] = k[2]
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return ScatteringMatrix(ssw=self, sswk=sswk, iri=None)
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property fecv_size:
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def __get__(self): return self.ss_pyref.fecv_size
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@ -723,8 +771,11 @@ cdef class _ScatteringSystemAtOmega:
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def __get__(self): return self.ss_pyref.irrep_names
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property nirreps:
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def __get__(self): return self.ss_pyref.nirreps
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property wavenumber:
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def __get__(self): return self.ssw[0].wavenumber
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def modeproblem_matrix_full(self):
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def modeproblem_matrix_full(self, k=None):
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self.check()
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cdef size_t flen = self.ss_pyref.s[0].fecv_size
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cdef np.ndarray[np.complex_t, ndim=2] target = np.empty(
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@ -735,6 +786,7 @@ cdef class _ScatteringSystemAtOmega:
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def modeproblem_matrix_packed(self, qpms_iri_t iri, version='pR'):
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self.check()
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self.ensure_finite()
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cdef size_t rlen = self.saecv_sizes[iri]
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cdef np.ndarray[np.complex_t, ndim=2] target = np.empty(
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(rlen,rlen),dtype=complex, order='C')
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@ -748,24 +800,35 @@ cdef class _ScatteringSystemAtOmega:
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qpms_scatsysw_build_modeproblem_matrix_irrep_packed_serial(&target_view[0][0], self.ssw, iri)
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return target
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def translation_matrix_full(self, blochvector = None):
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return self.ss_pyref.translation_matrix_full(wavenumber=self.wavenumber, blochvector=blochvector)
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cdef class ScatteringMatrix:
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'''
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Wrapper over the C qpms_ss_LU structure that keeps the factorised mode problem matrix.
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'''
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cdef _ScatteringSystemAtOmega ssw # Here we keep the reference to the parent scattering system
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cdef _ScatteringSystemAtOmegaK sswk
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cdef qpms_ss_LU lu
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def __cinit__(self, _ScatteringSystemAtOmega ssw, iri=None):
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def __cinit__(self, _ScatteringSystemAtOmega ssw, sswk=None, iri=None):
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ssw.check()
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self.ssw = ssw
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# TODO? pre-allocate the matrix with numpy to make it transparent?
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if iri is None:
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self.lu = qpms_scatsysw_build_modeproblem_matrix_full_LU(
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NULL, NULL, ssw.rawpointer())
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if sswk is None:
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ssw.ensure_finite()
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# TODO? pre-allocate the matrix with numpy to make it transparent?
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if iri is None:
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self.lu = qpms_scatsysw_build_modeproblem_matrix_full_LU(
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NULL, NULL, ssw.rawpointer())
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else:
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self.lu = qpms_scatsysw_build_modeproblem_matrix_irrep_packed_LU(
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NULL, NULL, ssw.rawpointer(), iri)
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else:
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self.lu = qpms_scatsysw_build_modeproblem_matrix_irrep_packed_LU(
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NULL, NULL, ssw.rawpointer(), iri)
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# TODO check sswk validity
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self.sswk = sswk
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self.lu = qpms_scatsyswk_build_modeproblem_matrix_full_LU(NULL, NULL, self.sswk.rawpointer())
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def __dealloc__(self):
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qpms_ss_LU_free(self.lu)
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@ -531,6 +531,7 @@ cdef extern from "scatsystem.h":
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qpms_tmatrix_operation_t op
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struct qpms_scatsys_periodic_info_t:
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cart3_t lattice_basis[3]
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double unitcell_volume
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#etc.
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struct qpms_scatsys_t:
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int lattice_dimension
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@ -616,8 +617,7 @@ cdef extern from "scatsystem.h":
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double k[3]
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cdouble *qpms_scatsyswk_build_modeproblem_motrix_full(cdouble *target, const qpms_scatsys_at_omega_k_t *sswk)
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cdouble *qpms_scatsys_periodic_build_translation_matrix_full(cdouble *target, const qpms_scatsys_t *ss, cdouble wavenumber, const cart3_t *wavevector)
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cdouble *qpms_scatsyswk_build_translation_matrix_full(cdouble *target, const qpms_scatsys_at_omega_k_t *sswk)
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qpms_ss_LU qpms_scatsyswk_build_modeproblem_matrix_full_LU(cdouble *target, int *target_piv, const qpms_scatsys_at_omega_t *sswk)
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qpms_ss_LU qpms_scatsyswk_build_modeproblem_matrix_full_LU(cdouble *target, int *target_piv, const qpms_scatsys_at_omega_k_t *sswk)
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beyn_result_t *qpms_scatsys_periodic_find_eigenmodes(const qpms_scatsys_t *ss, const double *k,
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cdouble omega_centre, double omega_rr, double omega_ri, size_t contour_npoints,
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double rank_tol, size_t rank_sel_min, double res_tol)
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@ -1266,7 +1266,7 @@ static inline complex double *qpms_scatsysw_scatsyswk_build_modeproblem_matrix_f
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{
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const complex double wavenumber = ssw->wavenumber;
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const qpms_scatsys_t *ss = ssw->ss;
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qpms_ss_ensure_nonperiodic(ss);
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qpms_ss_ensure_periodic(ss);
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const size_t full_len = ss->fecv_size;
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if(!target)
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QPMS_CRASHING_MALLOC(target, SQ(full_len) * sizeof(complex double));
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Reference in New Issue