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Symmetrisation of the interpolated T-matrix 

Former-commit-id: 1a136d1ea8e39aeee418daba0c944410fb7d786f
This commit is contained in:
Marek Nečada 2019-03-06 21:58:50 +00:00
parent 04923d0b45
commit d07d37c5af
1 changed files with 12 additions and 0 deletions
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12
qpms/qpms_c.pyx
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@ -7,6 +7,7 @@ from qpms_cdefs cimport *
cimport cython cimport cython
from cython.parallel cimport parallel, prange from cython.parallel cimport parallel, prange
import enum import enum
import warnings
# Here will be enum and dtype definitions; maybe move these to a separate file # Here will be enum and dtype definitions; maybe move these to a separate file
@ -1084,6 +1085,17 @@ cdef class TMatrixInterpolator:
&(self.nfreqs), &(self.freqs), &(self.freqs_su), &(self.nfreqs), &(self.freqs), &(self.freqs_su),
&(self.tmatrices_array), &(self.tmdata)): &(self.tmatrices_array), &(self.tmdata)):
raise IOError("Could not read T-matrix from %s" % filename) raise IOError("Could not read T-matrix from %s" % filename)
if 'symmetrise' in kwargs:
sym = kwargs['symmetrise']
if isinstance(sym, FinitePointGroup):
if QPMS_SUCCESS != qpms_symmetrise_tmdata_finite_group(
self.tmdata, self.nfreqs, self.spec.rawpointer(),
(<FinitePointGroup?>sym).rawpointer()):
raise Exception("This should not happen.")
atol = kwargs['atol'] if 'atol' in kwargs else 1e-16
qpms_czero_roundoff_clean(self.tmdata, self.nfreqs * len(bspec)**2, atol)
else:
warnings.warn('symmetrise argument type not supported; ignoring.')
self.interp = qpms_tmatrix_interpolator_create(self.nfreqs, self.interp = qpms_tmatrix_interpolator_create(self.nfreqs,
self.freqs, self.tmatrices_array, gsl_interp_cspline) self.freqs, self.tmatrices_array, gsl_interp_cspline)
if not self.interp: raise Exception("Unexpected NULL at interpolator creation.") if not self.interp: raise Exception("Unexpected NULL at interpolator creation.")