Handle "empty" irreps in finiterectlat-scatter.py (not tested!)
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@ -204,7 +204,7 @@ ir_contained = np.ones((nsp, nelem, ss.nirreps), dtype=bool)
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for iri in range(ss.nirreps):
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if ss.saecv_sizes[iri] == 0:
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logging.info('irrep %d/%d has an empty VSWF set, skipping')
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logging.info('irrep %d/%d has an empty VSWF set, skipping' % (iri, ss.nirreps))
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continue
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logging.info("processing irrep %d/%d" % (iri, ss.nirreps))
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LU = None # to trigger garbage collection before the next call
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@ -70,8 +70,8 @@ ndir = a.theta.shape[0]
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k_cart_arr = np.empty((nfreq, ndir, 3), dtype=float)
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wavenumbers = np.empty((nfreq,), dtype=float)
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σ_ext_arr_ir = np.empty((nfreq, ndir, ss.nirreps), dtype=float)
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σ_scat_arr_ir = np.empty((nfreq, ndir, ss.nirreps), dtype=float)
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σ_ext_arr_ir = np.zeros((nfreq, ndir, ss.nirreps), dtype=float)
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σ_scat_arr_ir = np.zeros((nfreq, ndir, ss.nirreps), dtype=float)
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outfile_tmp = defaultprefix + ".tmp" if a.output is None else a.output + ".tmp"
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@ -90,6 +90,9 @@ for i, omega in enumerate(ap.allomegas):
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k_cart_arr[i] = sph2cart(k_sph_list)
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for iri in range(ss.nirreps):
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if ss.saecv_sizes[iri] == 0:
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logging.info('irrep %d/%d has an empty VSWF set, skipping' % (iri, ss.nirreps))
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continue
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logging.info("processing irrep %d/%d" % (iri, ss.nirreps))
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LU = None # to trigger garbage collection before the next call
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translation_matrix = None
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