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Former-commit-id: f7a02a39ae67af4fb835892be4ff8356f3e91c9d
This commit is contained in:
Marek Nečada 2017-05-17 13:34:54 +03:00
parent 3407b5e47f
commit 43702a00c8
3 changed files with 10 additions and 9 deletions
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13
misc/finitesqlatzsym-scatter.py
View File

@ -75,7 +75,8 @@ for i in unitcell_indices:
parser.add_argument('--frequency_multiplier', action='store', type=float, default=1., help='Multiplies the frequencies in the TMatrix file by a given factor.') 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 # TODO enable more flexible per-sublattice specification
pargs=parser.parse_args() pargs=parser.parse_args()
print(pargs) if pargs.verbose:
print(pargs, file = sys.stderr)
maxlayer=pargs.maxlayer maxlayer=pargs.maxlayer
eVfreq = pargs.eVfreq eVfreq = pargs.eVfreq
@ -104,7 +105,8 @@ for oparg in pargs.ops:
ops.append(((opm.group(2),) if opm.group(2) else unitcell_indices, opm.group(1), oparg[1])) ops.append(((opm.group(2),) if opm.group(2) else unitcell_indices, opm.group(1), oparg[1]))
else: else:
raise # should not happen raise # should not happen
print(ops) if(verbose):
print(ops, file = sys.stderr)
# -----------------finished basic CLI parsing (except for op arguments) ------------------ # -----------------finished basic CLI parsing (except for op arguments) ------------------
@ -129,12 +131,9 @@ if pargs.lMax:
lMax = pargs.lMax if pargs.lMax else lMaxTM lMax = pargs.lMax if pargs.lMax else lMaxTM
my, ny = qpms.get_mn_y(lMax) my, ny = qpms.get_mn_y(lMax)
nelem = len(my) nelem = len(my)
print(TMatrices_orig.shape)
if pargs.lMax: #force commandline specified lMax if pargs.lMax: #force commandline specified lMax
TMatrices_orig = TMatrices_orig[...,0:nelem,:,0:nelem] TMatrices_orig = TMatrices_orig[...,0:nelem,:,0:nelem]
print(TMatrices_orig.shape)
TMatrices = np.array(np.broadcast_to(TMatrices_orig[:,nx,:,:,:,:],(len(freqs_orig),unitcell_size,2,nelem,2,nelem)) ) TMatrices = np.array(np.broadcast_to(TMatrices_orig[:,nx,:,:,:,:],(len(freqs_orig),unitcell_size,2,nelem,2,nelem)) )
print(TMatrices.shape)
xfl = qpms.xflip_tyty(lMax) xfl = qpms.xflip_tyty(lMax)
yfl = qpms.yflip_tyty(lMax) yfl = qpms.yflip_tyty(lMax)
zfl = qpms.zflip_tyty(lMax) zfl = qpms.zflip_tyty(lMax)
@ -221,7 +220,6 @@ for op in ops:
else: else:
raise #unknown operation; should not happen raise #unknown operation; should not happen
print(TMatrices.shape)
TMatrices_interp = interpolate.interp1d(freqs_orig*interpfreqfactor, TMatrices, axis=0, kind='linear',fill_value="extrapolate") TMatrices_interp = interpolate.interp1d(freqs_orig*interpfreqfactor, TMatrices, axis=0, kind='linear',fill_value="extrapolate")
@ -241,12 +239,11 @@ kz = np.sqrt(k_0 - (kx ** 2 + ky ** 2))
klist_full = np.stack((kx,ky,kz), axis=-1).reshape((-1,3)) klist_full = np.stack((kx,ky,kz), axis=-1).reshape((-1,3))
TMatrices_om = TMatrices_interp(freq) TMatrices_om = TMatrices_interp(freq)
print(TMatrices_om.shape)
chunkn = math.ceil(klist_full.size / 3 / chunklen) chunkn = math.ceil(klist_full.size / 3 / chunklen)
if verbose: if verbose:
print('Evaluating %d k-points in %d chunks' % (klist_full.size / 3, chunkn), file = sys.stderr) print('Evaluating %d k-points' % klist_full.size + ('in %d chunks'%chunkn) if chunkn>1 else '' , file = sys.stderr)
sys.stderr.flush() sys.stderr.flush()
try: try:

4
qpms/lattices.py
View File

@ -209,13 +209,17 @@ class Scattering_2D_zsym(Scattering):
if not self.prepared_TE: if not self.prepared_TE:
if self.interaction_matrix_TE is None: if self.interaction_matrix_TE is None:
self.build_interaction_matrix(0, verbose) self.build_interaction_matrix(0, verbose)
sbtime = _time_b(verbose, step = 'Calculating LU decomposition of the interaction matrix, TE part')
self.lupiv_TE = scipy.linalg.lu_factor(self.interaction_matrix_TE, overwrite_a = not keep_interaction_matrix) self.lupiv_TE = scipy.linalg.lu_factor(self.interaction_matrix_TE, overwrite_a = not keep_interaction_matrix)
_time_e(sbtime, verbose, step = 'Calculating LU decomposition of the interaction matrix, TE part')
self.prepared_TE = True self.prepared_TE = True
if (TE_or_TM == 1): #TM if (TE_or_TM == 1): #TM
if not self.prepared_TM: if not self.prepared_TM:
if self.interaction_matrix_TM is None: if self.interaction_matrix_TM is None:
self.build_interaction_matrix(1, verbose) self.build_interaction_matrix(1, verbose)
sbtime = _time_b(verbose, step = 'Calculating LU decomposition of the interaction matrix, TM part')
self.lupiv_TM = scipy.linalg.lu_factor(self.interaction_matrix_TM, overwrite_a = not keep_interaction_matrix) self.lupiv_TM = scipy.linalg.lu_factor(self.interaction_matrix_TM, overwrite_a = not keep_interaction_matrix)
_time_e(sbtime, verbose, step = 'Calculating LU decomposition of the interaction matrix, TM part')
self.prepared_TM = True self.prepared_TM = True
_time_e(btime, verbose) _time_e(btime, verbose)

2
setup.py
View File

@ -34,7 +34,7 @@ qpms_c = Extension('qpms_c',
) )
setup(name='qpms', setup(name='qpms',
version = "0.2.12", version = "0.2.13",
packages=['qpms'], packages=['qpms'],
# setup_requires=['setuptools_cython'], # setup_requires=['setuptools_cython'],
install_requires=['cython>=0.21','quaternion','spherical_functions','py_gmm'], install_requires=['cython>=0.21','quaternion','spherical_functions','py_gmm'],