SVD interval for general 2D lattice
Former-commit-id: f63e2fbd0d5d4dfd103654ca916f251251ba40a6
This commit is contained in:
Marek Nečada
parent
2460f3b644
commit
69fd19c019
|
|
@ -0,0 +1,120 @@
|
||||||
|
#!/usr/bin/env python3
|
||||||
|
|
||||||
|
import math
|
||||||
|
from qpms.argproc import ArgParser, sfloat
|
||||||
|
|
||||||
|
ap = ArgParser(['background', 'lattice2d', 'multi_particle', 'omega_seq'])
|
||||||
|
|
||||||
|
ap.add_argument("-k", nargs=2, type=sfloat, 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("-g", "--little-group", type=str, default="trivial_g", help="Little group for subspace irrep classification", action="store")
|
||||||
|
|
||||||
|
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")
|
||||||
|
ap.add_argument("-s", "--singular_values", type=int, default=10, help="Number of singular values to plot")
|
||||||
|
|
||||||
|
a=ap.parse_args()
|
||||||
|
|
||||||
|
import logging
|
||||||
|
logging.basicConfig(format='%(asctime)s %(message)s', level=logging.INFO)
|
||||||
|
|
||||||
|
|
||||||
|
#Important! The particles are supposed to be of D2h/D4h symmetry
|
||||||
|
# thegroup = 'D4h' if px == py and not a.D2 else 'D2h'
|
||||||
|
|
||||||
|
a1 = ap.direct_basis[0]
|
||||||
|
a2 = ap.direct_basis[1]
|
||||||
|
|
||||||
|
particlestr = "svdinterval" # TODO particle string specifier or some hash, do this in argproc.py
|
||||||
|
defaultprefix = "%s_basis%gnm_%gnm__%gnm_%gnm_f(%g..%g..%g)eV_k%g_%g" % (
|
||||||
|
particlestr, a1[0]*1e9, a1[1]*1e9, a2[0]*1e9, a2[1]*1e9, *(a.eV_seq), ap.k[0], ap.k[1])
|
||||||
|
logging.info("Default file prefix: %s" % defaultprefix)
|
||||||
|
|
||||||
|
|
||||||
|
import numpy as np
|
||||||
|
import qpms
|
||||||
|
import warnings
|
||||||
|
from qpms.cybspec import BaseSpec
|
||||||
|
from qpms.cytmatrices import CTMatrix, TMatrixGenerator
|
||||||
|
from qpms.qpms_c import Particle, pgsl_ignore_error
|
||||||
|
from qpms.cymaterials import EpsMu, EpsMuGenerator, LorentzDrudeModel, lorentz_drude
|
||||||
|
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
|
||||||
|
|
||||||
|
# not used; TODO:
|
||||||
|
irrep_labels = {"B2''":"$B_2''$",
|
||||||
|
"B2'":"$B_2'$",
|
||||||
|
"A1''":"$A_1''$",
|
||||||
|
"A1'":"$A_1'$",
|
||||||
|
"A2''":"$A_2''$",
|
||||||
|
"B1''":"$B_1''$",
|
||||||
|
"A2'":"$A_2'$",
|
||||||
|
"B1'":"$B_1'$",
|
||||||
|
"E'":"$E'$",
|
||||||
|
"E''":"$E''$",}
|
||||||
|
|
||||||
|
dbgmsg_enable(DebugFlags.INTEGRATION)
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
omegas = ap.omegas
|
||||||
|
|
||||||
|
logging.info("%d frequencies from %g to %g eV" % (len(omegas), omegas[0]/eh, omegas[-1]/eh))
|
||||||
|
|
||||||
|
particles = ap.get_particles()
|
||||||
|
|
||||||
|
ss, ssw = ScatteringSystem.create(particles, ap.background_emg, omegas[0], latticebasis=ap.direct_basis)
|
||||||
|
k = np.array([ap.k[0], ap.k[1], 0])
|
||||||
|
# Auxillary finite scattering system for irrep decomposition, quite a hack
|
||||||
|
ss1, ssw1 = ScatteringSystem.create(particles, ap.background_emg, omegas[0],sym=FinitePointGroup(point_group_info[ap.little_group]))
|
||||||
|
|
||||||
|
wavenumbers = np.empty(omegas.shape)
|
||||||
|
SVs = [None] * ss1.nirreps
|
||||||
|
for iri in range(ss1.nirreps):
|
||||||
|
SVs[iri] = np.empty(omegas.shape+(ss1.saecv_sizes[iri],))
|
||||||
|
for i, omega in enumerate(omegas):
|
||||||
|
ssw = ss(omega)
|
||||||
|
wavenumbers[i] = ssw.wavenumber.real
|
||||||
|
if ssw.wavenumber.imag:
|
||||||
|
warnings.warn("Non-zero imaginary wavenumber encountered")
|
||||||
|
with pgsl_ignore_error(15): # avoid gsl crashing on underflow; maybe not needed
|
||||||
|
ImTW = ssw.modeproblem_matrix_full(k)
|
||||||
|
for iri in range(ss1.nirreps):
|
||||||
|
ImTW_packed = ss1.pack_matrix(ImTW, iri)
|
||||||
|
SVs[iri][i] = np.linalg.svd(ImTW_packed, compute_uv = False)
|
||||||
|
|
||||||
|
outfile = defaultprefix + ".npz" if a.output is None else a.output
|
||||||
|
np.savez(outfile, meta=vars(a), omegas=omegas, wavenumbers=wavenumbers, SVs=np.concatenate(SVs, axis=-1), irrep_names=ss1.irrep_names, irrep_sizes=ss1.saecv_sizes, unitcell_area=ss.unitcell_volume
|
||||||
|
)
|
||||||
|
logging.info("Saved to %s" % outfile)
|
||||||
|
|
||||||
|
|
||||||
|
if a.plot or (a.plot_out is not None):
|
||||||
|
import matplotlib
|
||||||
|
matplotlib.use('pdf')
|
||||||
|
from matplotlib import pyplot as plt
|
||||||
|
|
||||||
|
fig = plt.figure()
|
||||||
|
ax = fig.add_subplot(111)
|
||||||
|
cc = plt.rcParams['axes.prop_cycle']()
|
||||||
|
for iri in range(ss1.nirreps):
|
||||||
|
cargs = next(cc)
|
||||||
|
nlines = min(a.singular_values, ss1.saecv_sizes[iri])
|
||||||
|
for i in range(nlines):
|
||||||
|
ax.plot(omegas/eh, SVs[iri][:,-1-i],
|
||||||
|
label= None if i else irrep_labels.get(ss1.irrep_names[iri], ss1.irrep_names[iri]),
|
||||||
|
**cargs)
|
||||||
|
ax.set_ylim([0,1.1])
|
||||||
|
ax.set_xlabel('$\hbar \omega / \mathrm{eV}$')
|
||||||
|
ax.set_ylabel('Singular values')
|
||||||
|
ax.legend()
|
||||||
|
|
||||||
|
plotfile = defaultprefix + ".pdf" if a.plot_out is None else a.plot_out
|
||||||
|
fig.savefig(plotfile)
|
||||||
|
|
||||||
|
exit(0)
|
||||||
|
|
||||||
Loading…
Reference in New Issue