def test_roothaan_method(n, m, Z, grid, N=2):
start = time.process_time()
ret = roothaan.roothaan(N, n, m, Z, verbose=True, return_progress=True)
wavefunc = ret['eigenfunction']
print(f"Time to run: {time.process_time() - start}")
print(units.atomic_to_ev(wavefunc.E))
print(wavefunc.C)
plotting.plot_wavefunction(wavefunc, grid, None, 'roothaan')
plotting.plot_iterative_method_convergance(ret, None, 'roothaan',
'Roothaan',
KNOWN_HE_GROUND_STATE_EV)
def run_hartree_fock(plot_folder,
plot_name_prefix,
Z=2,
L=5,
m=128,
verbose=0):
grid = Grid(m, L)
wf = roothaan.roothaan(2,
3,
2,
Z,
convergance=1e-6,
max_iter=50,
verbose=True)
plotting.plot_wavefunction(wf, grid, plot_folder, plot_name_prefix)
def f(mode, fname):
wavef = lambda x: wavefs[mode-1](x, 0)
(fig, reax, imax) = plotting.setup_figure_topbottom(title=u'Wavefunction for n=%i mode' % mode,
#fig, reax) = plotting.setup_figure_standard(title=u'Wavefunction for n=%i mode' % mode,
xlabel=u'Distance accross waveguide (m)',
ylabel=u'Wavefunction (arbitrary units)')
d = plotting.plot_wavefunction(reax, imax, wavef, waveguide.slab_gap)
plotting.save_figure(fig, fname)
sio.savemat(fname + '.mat', d)
def sp_plot_wavefunction(waveguide, wavelength, angle, out_file, verbose=False):
"""
This method produces a wavefunction hitting the waveguide at angle, and splits it into the guided modes of the
waveguide. The resultant wavefunction is plotted
@param waveguide: The waveguide being illuminated
@type waveguide: PlanarWaveguide
@param wavelength: The wavelength of light illuminating the waveguide
@type wavelength: float
@param angle: The angle of the plane waves striking the waveguide, in radian
@type angle: float
@param out_file: The filename to write output to
@type out_file: str
@param verbose: Whether or not to give verbose output
@type verbose: bool
@return: None
"""
solver = modesolvers.ExpLossySolver(waveguide, wavelength)
kxs = solver.solve_transcendental(verbose=verbose)
wavefs = solver.get_wavefunctions(kxs, verbose=verbose)
k = 2*np.pi/wavelength
inkx = k*np.sin(angle)
inwave = lambda x: np.exp(1j*inkx*x)
splitter = splitters.ModeSplitter(inwave, wavefs)
cm = splitter.get_coupling_constants()
wffull = splitter.get_wavefunction(cm)
wf = functools.partial(lambda z,x: wffull(x,z), 0.005)
if verbose:
print 'Coupling coefficients: '
for (i,c) in enumerate(cm):
print '\t %i: Magnitude: %f, Phase: %f, Square: %f' % (i+1, np.abs(c), np.angle(c), np.abs(c)**2)
(fig, reax, imax) = plotting.setup_figure_topbottom(title=ur'Wavefunction for incidence angle $\theta=%f$ rad' % angle,
xlabel=u'Distance accross waveguide (m)',
ylabel=u'Wavefunction (arbitrary units)')
#plotting.plot_intensity(reax, wf, waveguide.slab_gap)
#phasef = lambda x: np.angle(wf(x))
plotting.plot_wavefunction(reax, imax, wf, waveguide.slab_gap)
plotting.save_figure(fig, unicode(out_file))
