Dispersion SVD universal script with nice argparsing
Former-commit-id: 613a092eb1dcbcf938e2777736a8758b1a7a6292
This commit is contained in:
Marek Nečada
parent
3e7af7d25e
commit
706701f9ce
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@ -1,37 +1,92 @@
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#!/usr/bin/env python3
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# coding: utf-8
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# In[1]:
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import argparse
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from scipy.constants import hbar, e as eV, pi, c
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import random
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translations_dir = '/l/necadam1/translations-precalc/diracpoints-newdata/222'
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TMatrix_file ='/m/home/home4/46/necadam1/unix/tmatrix-experiments/twisted_triangle/silver/twisted_triangle.TMatrix.nonan'
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def make_action_sharedlist(opname, listname):
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class opAction(argparse.Action):
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def __call__(self, parser, args, values, option_string=None):
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if (not hasattr(args, listname)) or getattr(args, listname) is None:
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setattr(args, listname, list())
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getattr(args,listname).append((opname, values))
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return opAction
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pdfout = '/m/home/home4/46/necadam1/unix/tmp/pdf_out/inv-2-mag10-10.pdf'
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parser = argparse.ArgumentParser()
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parser.add_argument('--TMatrix', action='store', required=True, help='Path to TMatrix file')
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parser.add_argument('--griddir', action='store', required=True, help='Path to the directory with precalculated translation operators')
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#sizepar = parser.add_mutually_exclusive_group(required=True)
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parser.add_argument('--hexside', action='store', type=float, required=True, help='Lattice hexagon size length')
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parser.add_argument('--output', action='store', help='Path to output PDF')
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parser.add_argument('--background_permittivity', action='store', type=float, default=1., help='Background medium relative permittivity (default 1)')
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parser.add_argument('--sparse', action='store', type=int, help='Skip frequencies for preview')
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parser.add_argument('--eVmax', action='store', help='Skip frequencies above this value')
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parser.add_argument('--eVmin', action='store', help='Skip frequencies below this value')
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parser.add_argument('--kdensity', action='store', type=int, default=66, help='Number of k-points per x-axis segment')
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#TODO some more sophisticated x axis definitions
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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).')
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parser.add_argument('--tr', dest='ops', action=make_action_sharedlist('tr', 'ops'))
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parser.add_argument('--tr0', dest='ops', action=make_action_sharedlist('tr0', 'ops'))
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parser.add_argument('--tr1', dest='ops', action=make_action_sharedlist('tr1', 'ops'))
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parser.add_argument('--sym', dest='ops', action=make_action_sharedlist('sym', 'ops'))
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parser.add_argument('--sym0', dest='ops', action=make_action_sharedlist('sym0', 'ops'))
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parser.add_argument('--sym1', dest='ops', action=make_action_sharedlist('sym1', 'ops'))
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#parser.add_argument('--mult', dest='ops', nargs='2', action=make_action_sharedlist('mult', 'ops'))
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#parser.add_argument('--mult0', dest='ops', nargs='2', action=make_action_sharedlist('mult0', 'ops'))
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#parser.add_argument('--mult1', dest='ops', nargs='2', action=make_action_sharedlist('mult1', 'ops'))
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parser.add_argument('--frequency_multiplier', action='store', type=float, default=1., help='Multiplies the frequencies in the TMatrix file by a given factor.')
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# TODO enable more flexible per-sublattice specification
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pargs=parser.parse_args()
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print(pargs)
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hexside = 375e-9
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epsilon_b = 2.3104
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gaussianSigma = None # hexside * 222 / 7
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factor13inc = 10
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factor13scat=10
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translations_dir = pargs.griddir
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TMatrix_file = pargs.TMatrix
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pdfout = pargs.output if pargs.output else (''.join(random.choice(string.ascii_uppercase + string.digits) for _ in range(10)) + '.pdf')
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print(pdfout)
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ops = (
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# co, typ operace (symetrizace / transformace / kopie), specifikace (operace nebo zdroj),
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# co: 0, 1, (0,1), (0,), (1,), #NI: 'all'
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# typ operace: sym, tr, copy
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# specifikace:
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# sym, tr: 'σ_z', 'σ_y', 'C2'; sym: 'C3',
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# copy: 0, 1 (zdroj)
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((0,1), 'sym', 'σ_z'),
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#((0,1), 'sym', 'σ_x'),
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#((0,1), 'sym', 'σ_y'),
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((0,1), 'sym', 'C3'),
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((1), 'tr', 'C2'),
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hexside = pargs.hexside #375e-9
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epsilon_b = pargs.background_permittivity #2.3104
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gaussianSigma = pargs.gaussian if pargs.gaussian else None # hexside * 222 / 7
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interpfreqfactor = pargs.frequency_multiplier
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kdensity = pargs.kdensity
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minfreq = pargs.eVmin*eV/hbar if pargs.eVmin else None
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maxfreq = pargs.eVmax*eV/hbar if pargs.eVmax else None
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skipfreq = pargs.sparse if pargs.sparse else None
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)
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# TODO multiplier operation definitions and parsing
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#factor13inc = 10
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#factor13scat=10
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interpfreqfactor = 0.5
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ops = list()
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opre = re.compile('(tr|sym|copy|mult)(\d*)')
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for oparg in pargs.ops:
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opm = opre.match(oparg[0])
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if opm:
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ops.append(((opm.group(2),) if opm.group(2) else (0,1), opm.group(1), oparg[1]))
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else:
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raise # should not happen
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print(ops)
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#ops = (
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# # co, typ operace (symetrizace / transformace / kopie), specifikace (operace nebo zdroj),
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# # co: 0, 1, (0,1), (0,), (1,), #NI: 'all'
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# # typ operace: sym, tr, copy
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# # specifikace:
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# # sym, tr: 'σ_z', 'σ_y', 'C2'; sym: 'C3',
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# # copy: 0, 1 (zdroj)
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# ((0,1), 'sym', 'σ_z'),
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# #((0,1), 'sym', 'σ_x'),
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# #((0,1), 'sym', 'σ_y'),
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# ((0,1), 'sym', 'C3'),
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# ((1), 'tr', 'C2'),
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#
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#)
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# -----------------finished basic CLI parsing (except for op arguments) ------------------
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import time
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begtime=time.time()
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import qpms
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import numpy as np
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@ -40,23 +95,14 @@ import warnings
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import math
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from matplotlib import pyplot as plt
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from matplotlib.backends.backend_pdf import PdfPages
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from scipy.constants import hbar, e as eV, pi, c
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from scipy import interpolate
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nx = None
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s3 = math.sqrt(3)
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pdf = PdfPages(pdfout)
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# In[2]:
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#TODO později
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#import argparse
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#parser = argparse.ArgumentParser()
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#parser.add_argument('--sym', 'mz', 'my', 'mx', 'C3', 'C2' type=str, help='symmetrize both particles')
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#args = parser.parse_args()
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# In[3]:
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# specifikace T-matice zde
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@ -82,13 +128,16 @@ TMč = č[(mč+nč+tč) % 2 == 1]
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TMatrices = np.array(np.broadcast_to(TMatrices_orig[:,nx,:,:,:,:],(len(freqs_orig),2,2,nelem,2,nelem)) )
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TMatrices[:,:,:,:,:,ny==3] *= factor13inc
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TMatrices[:,:,:,ny==3,:,:] *= factor13scat
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#TMatrices[:,:,:,:,:,ny==3] *= factor13inc
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#TMatrices[:,:,:,ny==3,:,:] *= factor13scat
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xfl = qpms.xflip_tyty(lMax)
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yfl = qpms.yflip_tyty(lMax)
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zfl = qpms.zflip_tyty(lMax)
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c2rot = qpms.apply_matrix_left(qpms.yflip_yy(3),qpms.xflip_yy(3),-1)
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reCN = re.compile('(\d*)C(\d+)')
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#TODO C nekonečno
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for op in ops:
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if op[0] == 'all':
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targets = (0,1)
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@ -98,6 +147,7 @@ for op in ops:
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targets = op[0]
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if op[1] == 'sym':
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mCN = reCN.match(op[2]) # Fuck van Rossum for not having assignments inside expressions
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if op[2] == 'σ_z':
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for t in targets:
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TMatrices[:,t] = (TMatrices[:,t] + qpms.apply_ndmatrix_left(zfl,qpms.apply_ndmatrix_left(zfl, TMatrices[:,t], (-4,-3)),(-2,-1)))/2
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@ -107,8 +157,11 @@ for op in ops:
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elif op[2] == 'σ_x':
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for t in targets:
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TMatrices[:,t] = (TMatrices[:,t] + qpms.apply_ndmatrix_left(xfl,qpms.apply_ndmatrix_left(xfl, TMatrices[:,t], (-4,-3)),(-2,-1)))/2
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elif op[2] == 'C3': # FIXME fuj fuj fuj, použij regex!!!
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rotN = 3
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elif op[2] == 'C2': # special case of the latter
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for t in targets:
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TMatrices[:,t] = (TMatrices[:,t] + qpms.apply_matrix_left(c2rot,qpms.apply_matrix_left(c2rot, TMatrices[:,t], -3),-1))/2
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elif mCN:
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rotN = int(mCN.group(2))
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TMatrix_contribs = np.empty((rotN,TMatrices.shape[0],2,nelem,2,nelem), dtype=np.complex_)
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for t in targets:
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for i in range(rotN):
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@ -117,12 +170,10 @@ for op in ops:
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rotinv = qpms.WignerD_yy_fromvector(lMax,np.array([0,0,-rotangle]))
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TMatrix_contribs[i] = qpms.apply_matrix_left(rot,qpms.apply_matrix_left(rotinv, TMatrices[:,t], -3),-1)
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TMatrices[:,t] = np.sum(TMatrix_contribs, axis=0) / rotN
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elif op[2] == 'C2':
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for t in targets:
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TMatrices[:,t] = (TMatrices[:,t] + qpms.apply_matrix_left(c2rot,qpms.apply_matrix_left(c2rot, TMatrices[:,t], -3),-1))/2
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else:
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raise
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elif op[1] == 'tr':
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mCN = reCN.match(op[2]) # Fuck van Rossum for not having assignments inside expressions
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if op[2] == 'σ_z':
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for t in targets:
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TMatrices[:,t] = qpms.apply_ndmatrix_left(zfl,qpms.apply_ndmatrix_left(zfl, TMatrices[:,t], (-4,-3)),(-2,-1))
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@ -132,22 +183,24 @@ for op in ops:
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elif op[2] == 'σ_x':
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for t in targets:
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TMatrices[:,t] = qpms.apply_ndmatrix_left(xfl,qpms.apply_ndmatrix_left(xfl, TMatrices[:,t], (-4,-3)),(-2,-1))
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elif op[2] == 'C3': # TODO use regex and generalize
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rotN = 3
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TMatrix_contribs = np.empty((rotN,TMatrices.shape[0],2,nelem,2,nelem), dtype=np.complex_)
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for t in targets:
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for i in range(rotN):
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rotangle = 2*np.pi*i / rotN
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rot = qpms.WignerD_yy_fromvector(lMax,np.array([0,0,rotangle]))
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rotinv = qpms.WignerD_yy_fromvector(lMax,np.array([0,0,-rotangle]))
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TMatrix_contribs[i] = qpms.apply_matrix_left(rot,qpms.apply_matrix_left(rotinv, TMatrices[:,t], -3),-1)
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elif op[2] == 'C2':
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for t in targets:
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TMatrices[:,t] = qpms.apply_matrix_left(c2rot,qpms.apply_matrix_left(c2rot, TMatrices[:,t], -3),-1)
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TMatrices[:,t] = qpms.apply_matrix_left(c2rot,qpms.apply_matrix_left(c2rot, TMatrices[:,t], -3),-1)
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elif mCN:
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rotN = int(mCN.group(2))
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power = int(mCN.group(1)) if mCN.group(1) else 1
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TMatrix_contribs = np.empty((rotN,TMatrices.shape[0],2,nelem,2,nelem), dtype=np.complex_)
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for t in targets:
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rotangle = 2*np.pi*power/rotN
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rot = qpms.WignerD_yy_fromvector(lMax, np.array([0,0,rotangle]))
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rotinv = qpms.WignerD_yy_fromvector(lMax, np.array([0,0,-rotangle]))
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TMatrices[:,t] = qpms.apply_matrix_left(rot, qpms.apply_matrix_left(rotinv, TMatrices[:,t], -3),-1)
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else:
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raise
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elif op[1] == 'copy':
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raise
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raise # not implemented
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else:
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raise
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raise #unknown operation; should not happen
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TMatrices_interp = interpolate.interp1d(freqs_orig*interpfreqfactor, TMatrices, axis=0, kind='linear',fill_value="extrapolate")
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@ -159,7 +212,7 @@ om = np.linspace(np.min(freqs_orig), np.max(freqs_orig),100)
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TMatrix0ip = np.reshape(TMatrices_interp(om)[:,0], (len(om), 2*nelem*2*nelem))
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f, axa = plt.subplots(2, 2, figsize=(15,15))
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print(TMatrices.shape)
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#print(TMatrices.shape)
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#plt.plot(om, TMatrices[:,0,0,0,0].imag,'r',om, TMatrices[:,0,0,0,0].real,'r--',om, TMatrices[:,0,2,0,2].imag,'b',om, TMatrices[:,0,2,0,2].real,'b--'))
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ax = axa[0,0]
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@ -182,21 +235,24 @@ ax2.set_xlim([ax.get_xlim()[0]/eV*hbar,ax.get_xlim()[1]/eV*hbar])
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ax.plot(
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om, np.unwrap(np.angle(TMatrix0ip[:,:]),axis=0),'-'
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)
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ax = axa[1,0]
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ax.text(0.5,0.5,str(pargs).replace(',',',\n'),horizontalalignment='center',verticalalignment='center',transform=ax.transAxes)
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pdf.savefig(f)
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# In[ ]:
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kdensity = 66
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#kdensity = 66 #defined from cl arguments
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bz_0 = np.array((0,0,0.,))
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bz_K1 = np.array((1.,0,0))*4*np.pi/3/hexside/s3
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bz_K2 = np.array((1./2.,s3/2,0))*4*np.pi/3/hexside/s3
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bz_M = np.array((3./4, s3/4,0))*4*np.pi/3/hexside/s3
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k0Mlist = bz_0 + (bz_M-bz_0) * np.linspace(0,1,kdensity/5)[:,nx]
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k0Mlist = bz_0 + (bz_M-bz_0) * np.linspace(0,1,kdensity)[:,nx]
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kMK1list = bz_M + (bz_K1-bz_M) * np.linspace(0,1,kdensity)[:,nx]
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kK10list = bz_K1 + (bz_0-bz_K1) * np.linspace(0,1,kdensity)[:,nx]
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k0K2list = bz_0 + (bz_K2-bz_0) * np.linspace(0,1,kdensity/5)[:,nx]
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kK2Mlist = bz_K2 + (bz_M-bz_K2) * np.linspace(0,1,kdensity/5)[:,nx]
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k0K2list = bz_0 + (bz_K2-bz_0) * np.linspace(0,1,kdensity)[:,nx]
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kK2Mlist = bz_K2 + (bz_M-bz_K2) * np.linspace(0,1,kdensity)[:,nx]
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B1 = 2* bz_K1 - bz_K2
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B2 = 2* bz_K2 - bz_K1
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klist = np.concatenate((k0Mlist,kMK1list,kK10list,k0K2list,kK2Mlist), axis=0)
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@ -216,11 +272,13 @@ omegalist = list()
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filecount = 0
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for trfile in os.scandir(translations_dir):
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filecount += 1
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if (skipfreq and (0 == filecount % skipfreq)):
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continue
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try:
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npz = np.load(trfile.path, mmap_mode='r')
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k_0 = npz['precalc_params'][()]['k_hexside'] / hexside
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omega = k_0 * c / math.sqrt(epsilon_b)
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if(omega < 2.4e15 or omega > 2.7e15 ):
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if((minfreq and omega < minfreq) or (maxfreq and omega > maxfreq)):
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continue
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except:
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print ("Unexpected error, trying to continue with another file:", sys.exc_info()[0])
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@ -314,6 +372,12 @@ for trfile in os.scandir(translations_dir):
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minsvTElistarr = np.array(minsvTElistlist)
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minsvTMlistarr = np.array(minsvTMlistlist)
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omegalist = np.array(omegalist)
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# order to make the scatter plots "nice"
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omegaorder = np.argsort(omegalist)
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omegalist = omegalist[omegaorder]
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minsvTElistarr = minsvTElistarr[omegaorder]
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minsvTMlistarr = minsvTMlistarr[omegaorder]
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omlist = np.broadcast_to(omegalist[:,nx], minsvTElistarr.shape)
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kxmlarr = np.broadcast_to(kxmaplist[nx,:], minsvTElistarr.shape)
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klist = np.concatenate((k0Mlist,kMK1list,kK10list,k0K2list,kK2Mlist), axis=0)
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@ -385,19 +449,6 @@ ax.set_xticklabels(['Γ', 'M', 'K', 'Γ', 'K\'','M'])
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f.colorbar(sc)
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pdf.savefig(f)
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# In[ ]:
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pdf.close()
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# In[ ]:
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unitcell_translations
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# In[ ]:
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print(time.strftime("%H.%M:%S",time.gmtime(time.time()-begtime)))
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