diff --git a/misc/generaldisp.py b/misc/generaldisp.py index 3168c35..81ef23e 100755 --- a/misc/generaldisp.py +++ b/misc/generaldisp.py @@ -1,8 +1,22 @@ #!/usr/bin/env python3 +''' +Bulk SVD mode computation for compact scatterer 2D lattices +''' +__TODOs__ = ''' +BIG TODO: Use more efficient way to calculate the interaction sums: perhaps some customized Ewald-type summation? + +Small TODOs: + - Implement a more user-friendly way to define the lattice base vectors and positions of the particles. + cf. https://stackoverflow.com/questions/2371436/evaluating-a-mathematical-expression-in-a-string/2371789 + - low priority: allow to perform some more custom operations on T-Matrix, using some kind of parsing from the previous point + - Autodetect symmetries + +''' import argparse, re, random, string import subprocess from scipy.constants import hbar, e as eV, pi, c +import warnings def make_action_sharedlist(opname, listname): class opAction(argparse.Action): @@ -14,48 +28,52 @@ def make_action_sharedlist(opname, listname): parser = argparse.ArgumentParser() #TODO? použít type=argparse.FileType('r') ? -parser.add_argument('--TMatrix', action='store', required=True, help='Path to TMatrix file') +#TODO create some user-friendlier way to define lattice vectors, cf. https://stackoverflow.com/questions/2371436/evaluating-a-mathematical-expression-in-a-string/2371789 +parser.add_argument('--lattice_base', nargs=4, action='store', type=float, required=True, help='Lattice basis vectors x1, y1, x2, y2') +parser.add_argument('--particle', '-p', nargs='+', action=make_action_sharedlist('particle', 'particlespec'), help='Particle label, coordinates x,y, and (optionally) path to the T-Matrix.') +parser.add_argument('--TMatrix', '-t', nargs='+', action=make_action_sharedlist('TMatrix_path', 'particlespec'), help='Path to TMatrix file') #parser.add_argument('--griddir', action='store', required=True, help='Path to the directory with precalculated translation operators') parser.add_argument('--output_prefix', action='store', required=True, help='Prefix to the npz output (will be appended frequency, hexside and chunkno)') #sizepar = parser.add_mutually_exclusive_group(required=True) -parser.add_argument('--hexside', action='store', type=float, required=True, help='Lattice hexagon size length') +#DEL parser.add_argument('--hexside', action='store', type=float, required=True, help='Lattice hexagon size length') parser.add_argument('--plot_TMatrix', action='store_true', help='Visualise TMatrix on the first page of the output') #parser.add_argument('--SVD_output', action='store', help='Path to output singular value decomposition result') parser.add_argument('--maxlayer', action='store', type=int, default=100, help='How far to sum the lattice points to obtain the dispersion') parser.add_argument('--scp_to', action='store', metavar='N', type=str, help='SCP the output files to a given destination') parser.add_argument('--background_permittivity', action='store', type=float, default=1., help='Background medium relative permittivity (default 1)') parser.add_argument('--eVfreq', action='store', required=True, type=float, help='Frequency in eV') -parser.add_argument('--kdensity', action='store', type=int, default=33, help='Number of k-points per x-axis segment') +parser.add_argument('--kdensity', '--k_density', action='store', type=int, default=33, help='Number of k-points per x-axis segment FIXME DESCRIPTION') +parser.add_argument('--bz_coverage', action='store', type=float, default=1., help='Brillouin zone coverage in relative length (default 1 for whole 1. BZ)') +parser.add_argument('--bz_edge_width', action='store', type=float, default=0., help='Width of the more densely covered belt along the 1. BZ edge in relative lengths') +parser.add_argument('--bz_edge_factor', action='store', type=float, default=8., help='Relative density of the belt along the 1. BZ edge w.r.t. k_density (default==8)') +parser.add_argument('--bz_edge_twoside', action='store_true', help='Compute also the parts of the densely covered edge belt outside the 1. BZ') +parser.add_argument('--bz_corner_width', action='store', type=float, default=0., help='Size of the more densely covered subcell along the 1. BZ corners in relative lengths') +parser.add_argument('--bz_corner_factor', action='store', type=float, default=16., help='Relative density of the subcell along the 1. BZ corner w.r.t. k_density (default==16)') +parser.add_argument('--bz_corner_twoside', action='store_true', help='Compute also the parts of the densely covered subcell outside the 1. BZ') + parser.add_argument('--chunklen', action='store', type=int, default=1000, help='Number of k-points per output file (default 1000)') parser.add_argument('--lMax', action='store', type=int, help='Override lMax from the TMatrix file') #TODO some more sophisticated x axis definitions parser.add_argument('--gaussian', action='store', type=float, metavar='σ', help='Use a gaussian envelope for weighting the interaction matrix contributions (depending on the distance), measured in unit cell lengths (?) FIxME).') parser.add_argument('--verbose', '-v', action='count', help='Be verbose (about computation times, mostly)') popgrp=parser.add_argument_group(title='Operations') -popgrp.add_argument('--tr', dest='ops', action=make_action_sharedlist('tr', 'ops'), default=list()) # the default value for dest can be set once -popgrp.add_argument('--tr0', dest='ops', action=make_action_sharedlist('tr0', 'ops')) -popgrp.add_argument('--tr1', dest='ops', action=make_action_sharedlist('tr1', 'ops')) -popgrp.add_argument('--sym', dest='ops', action=make_action_sharedlist('sym', 'ops')) -popgrp.add_argument('--sym0', dest='ops', action=make_action_sharedlist('sym0', 'ops')) -popgrp.add_argument('--sym1', dest='ops', action=make_action_sharedlist('sym1', 'ops')) +popgrp.add_argument('--tr', dest='ops', nargs='+', action=make_action_sharedlist('tr', 'ops'), default=list()) # the default value for dest can be set once +popgrp.add_argument('--sym', dest='ops', nargs='+', action=make_action_sharedlist('sym', 'ops')) #popgrp.add_argument('--mult', dest='ops', nargs=3, metavar=('INCSPEC', 'SCATSPEC', 'MULTIPLIER'), action=make_action_sharedlist('mult', 'ops')) -#popgrp.add_argument('--mult0', dest='ops', nargs=3, metavar=('INCSPEC', 'SCATSPEC', 'MULTIPLIER'), action=make_action_sharedlist('mult0', 'ops')) -#popgrp.add_argument('--mult1', dest='ops', nargs=3, metavar=('INCSPEC', 'SCATSPEC', 'MULTIPLIER'), action=make_action_sharedlist('mult1', 'ops')) -popgrp.add_argument('--multl', dest='ops', nargs=3, metavar=('INCL[,INCL,...]', 'SCATL[,SCATL,...]', 'MULTIPLIER'), action=make_action_sharedlist('multl', 'ops')) -popgrp.add_argument('--multl0', dest='ops', nargs=3, metavar=('INCL[,INCL,...]', 'SCATL[,SCATL,...]', 'MULTIPLIER'), action=make_action_sharedlist('multl0', 'ops')) -popgrp.add_argument('--multl1', dest='ops', nargs=3, metavar=('INCL[,INCL,...]', 'SCATL[,SCATL,...]', 'MULTIPLIER'), action=make_action_sharedlist('multl1', 'ops')) +#popgrp.add_argument('--multl', dest='ops', nargs=3, metavar=('INCL[,INCL,...]', 'SCATL[,SCATL,...]', 'MULTIPLIER'), action=make_action_sharedlist('multl', 'ops')) parser.add_argument('--frequency_multiplier', action='store', type=float, default=1., help='Multiplies the frequencies in the TMatrix file by a given factor.') -# TODO enable more flexible per-sublattice specification pargs=parser.parse_args() print(pargs) +exit(0) ### + maxlayer=pargs.maxlayer -hexside=pargs.hexside +#DEL hexside=pargs.hexside eVfreq = pargs.eVfreq freq = eVfreq*eV/hbar verbose=pargs.verbose -TMatrix_file = pargs.TMatrix +#DEL TMatrix_file = pargs.TMatrix epsilon_b = pargs.background_permittivity #2.3104 gaussianSigma = pargs.gaussian if pargs.gaussian else None # hexside * 222 / 7 @@ -64,16 +82,76 @@ scp_dest = pargs.scp_to if pargs.scp_to else None kdensity = pargs.kdensity chunklen = pargs.chunklen -ops = list() -opre = re.compile('(tr|sym|copy|multl|mult)(\d*)') -for oparg in pargs.ops: - opm = opre.match(oparg[0]) - if opm: - ops.append(((opm.group(2),) if opm.group(2) else (0,1), opm.group(1), oparg[1])) - else: - raise # should not happen -print(ops) +#### Nanoparticle position and T-matrix path parsing #### +TMatrix_paths = dict() +default_TMatrix_path = None +if not any((arg_type == 'particle') in (arg_type, arg_content) for in pargs.particlespec): + # no particles positions given: suppose only one per unit cell, in the cell origin + positions = {None: (0.0)} +else: + positions = dict() +for arg_type, arg_content in pargs.particlespec: + if arg_type == 'particle' # --particle option + if 3 <= len(arg_content) <= 4: + try: + positions[arg_content[0]] = (float(arg_content[1]), float(arg_content[2])) + except ValueError as e: + e.args += ("second and third argument of --particle must be valid floats, given: ", arg_content) + raise + if len(arg_content == 4): + if arg_content[0] in TMatrix_paths: + warnings.warn('T-matrix path for particle \'%s\' already specified.' + 'Overriding with the last value.' % arg_content[0], SyntaxWarning) + TMatrix_paths[arg_content[0]] = arg_content[3] + else: + raise ValueError("--particle expects 3 or 4 arguments, %d given: " % len(arg_content), arg_content) + elif arg_type == 'TMatrix_path': # --TMatrix option + if len(arg_content) == 1: # --TMatrix default_path + if default_TMatrix_path is not None: + warnings.warn('Default T-matrix path already specified. Overriding with the last value.', SyntaxWarning) + default_TMatrix_path = arg_content[0] + elif len(arg_content) > 1: # --TMatrix label [label2 [...]] path + for label in arg_content[:-1]: + if label in TMatrix_paths: + warnings.warn('T-matrix path for particle \'%s\' already specified.' + 'Overriding with the last value.' % label, SyntaxWarning) + TMatrix_paths[label] = arg_content[-1] + else: assert False, 'unknown option type' +# Check the info from positions and TMatrix_paths +if not set(TMatrix_paths.keys()) <= set(positions.keys()): + raise ValueError("T-Matrix path(s) for particle(s) labeled %s was given, but not their positions" + % str(set(TMatrix_paths.keys()) - set(positions.keys()))) +if (set(TMatrix_paths.keys()) != set(positions.keys())) and default_TMatrix_path is None: + raise ValueError("Position(s) of particles(s) labeled %s was given without their T-matrix" + " and no default T-matrix was specified" + % str(set(positions.keys()) - set(TMatrix_paths_keys()))) +for path in TMatrix_paths.values(): + if not os.path.exists(path): + raise ValueError("Cannot access T-matrix file %s. Does it exist?" % path) + +# Assign (pre-parse) the T-matrix operations to individual particles +ops = dict() +for label in positions.keys(): ops[label] = list() +for optype, arg_content in pargs.ops: + # if, no label given, apply to all, otherwise on the specifield particles + for label in (positions.keys() if len(arg_content) == 1 else arg_content[:-1]): + try: + ops[label].append((optype, arg_content[-1])) + except KeyError as e: + e.args += 'Specified operation on undefined particle labeled \'%s\'' % label + raise + +print(sys.stderr, "ops: ", ops) #DEBUG + +#### Collect all the info about the particles / their T-matrices #### +# Enumerate and assign all the _different_ T-matrices (without any intelligent group-theory checking, though) +TMatrix_specs = dict((spec, number) + for (number, spec) in enumerate(set( + (TMatrix_paths[label], tuple(ops[label])) for label in positions.keys() + ))) +# particles_specs contains (label, (xpos, ypos), tmspec_index per element) +particles_specs = [(label, positions(label), TMatrix_specs[(TMatrix_paths[label], tuple(ops[label]))]) for label in positions.keys()] # -----------------finished basic CLI parsing (except for op arguments) ------------------ from qpms.timetrack import _time_b, _time_e