Expose Ewald parameter to Python
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@ -567,6 +567,23 @@ cdef class ScatteringSystem:
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else:
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else:
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return None
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return None
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property eta:
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"""Ewald parameter η"""
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def __get__(self):
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self.check_s()
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if self.lattice_dimension:
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return self.s[0].per.eta
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else:
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return None
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def __set__(self, eta):
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self.check_s()
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if self.lattice_dimension:
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self.s[0].per.eta = eta
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else:
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raise AttributeError("Cannot set Ewald parameter for finite system") # different exception?
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def pack_vector(self, vect, iri):
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def pack_vector(self, vect, iri):
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"""Converts (projects) a full excitation coefficient vector into an irrep subspace.
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"""Converts (projects) a full excitation coefficient vector into an irrep subspace.
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@ -603,6 +603,7 @@ cdef extern from "scatsystem.h":
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struct qpms_scatsys_periodic_info_t:
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struct qpms_scatsys_periodic_info_t:
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cart3_t lattice_basis[3]
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cart3_t lattice_basis[3]
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double unitcell_volume
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double unitcell_volume
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double eta
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#etc.
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#etc.
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struct qpms_scatsys_t:
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struct qpms_scatsys_t:
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int lattice_dimension
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int lattice_dimension
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