80 lines
2.9 KiB
Python
Executable File
80 lines
2.9 KiB
Python
Executable File
#!/usr/bin/env python3
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# coding: utf-8
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from qpms import Particle, CTMatrix, BaseSpec, FinitePointGroup, ScatteringSystem, TMatrixInterpolator, eV, hbar, c, MaterialInterpolator, scatsystem_set_nthreads
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from qpms.symmetries import point_group_info
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from pathlib import Path
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import numpy as np
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import os
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import sys
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nm = 1e-9
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if 'SLURM_CPUS_PER_TASK' in os.environ:
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scatsystem_set_nthreads(os.environ['SLURM_CPUS_PER_TASK'])
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rewrite_output = '--rewrite-output' in sys.argv
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cyr_part_height = 50*nm
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cyr_part_radius = 50*nm
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cyr_part_volume = cyr_part_height * np.pi * cyr_part_radius**2
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eqv_sph_radius = (3/4/np.pi*cyr_part_volume)**(1/3)
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sym = FinitePointGroup(point_group_info['D2h'])
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bspec = BaseSpec(lMax = 2)
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#tmfile = '/m/phys/project/qd/Marek/tmatrix-experiments/Cylinder/AaroBEC/cylinder_50nm_lMax4_cleaned.TMatrix'
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materialfile = '/home/necadam1/wrkdir/repo/refractiveindex.info-database/database/data/main/Au/Johnson.yml'
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#outputdatadir = '/home/necadam1/wrkdir/AaroBECfinite_new'
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#outputdatadir = '/u/46/necadam1/unix/project/AaroBECfinite_sph'
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outputdatadir = '/home/necadam1/wrkdir/AaroBECfinite_sph'
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os.makedirs(outputdatadir, exist_ok = True)
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mi = MaterialInterpolator(materialfile)
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#interp = TMatrixInterpolator(tmfile, bspec, symmetrise = sym, atol = 1e-8)
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# There is only one t-matrix in the system for each frequency. We initialize the matrix with the lowest frequency data.
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# Later, we can replace it using the tmatrix[...] = interp(freq) and s.update_tmatrices NOT YET; TODO
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omega = float(sys.argv[3]) * eV/hbar
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sv_threshold = float(sys.argv[4])
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# Now place the particles and set background index.
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px = 571*nm; py = 621*nm
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n = 1.52
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Nx = int(sys.argv[1])
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Ny = int(sys.argv[2])
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orig_x = (np.arange(Nx/2) + (0 if (Nx % 2) else .5)) * px
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orig_y = (np.arange(Ny/2) + (0 if (Ny % 2) else .5)) * py
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orig_xy = np.stack(np.meshgrid(orig_x, orig_y), axis = -1)
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#tmatrix = interp(omega)
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tmatrix = CTMatrix.spherical_perm(bspec, eqv_sph_radius, omega, mi(omega), n**2)
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particles = [Particle(orig_xy[i], tmatrix) for i in np.ndindex(orig_xy.shape[:-1])]
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ss = ScatteringSystem(particles, sym)
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k = n * omega / c
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for iri in range(ss.nirreps):
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destpath = os.path.join(outputdatadir, 'Nx%d_Ny%d_%geV_ir%d.npz'%(Nx, Ny, omega/eV*hbar, iri))
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touchpath = os.path.join(outputdatadir, 'Nx%d_Ny%d_%geV_ir%d.done'%(Nx, Ny, omega/eV*hbar, iri))
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if (os.path.isfile(destpath) or os.path.isfile(touchpath)) and not rewrite_output:
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print(destpath, 'already exists, skipping')
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continue
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mm_iri = ss.modeproblem_matrix_packed(k, iri)
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U, S, Vh = np.linalg.svd(mm_iri)
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del U
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print(iri, ss.irrep_names[iri], S[-1])
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starti = max(0,len(S) - np.searchsorted(S[::-1], sv_threshold, side='left')-1)
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np.savez(destpath,
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S=S[starti:], omega=omega, Vh = Vh[starti:], iri=iri, Nx = Nx, Ny= Ny )
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del S
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del Vh
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Path(touchpath).touch()
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# Don't forget to conjugate Vh before transforming it to the full vector!
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