diff --git a/qpms/qpms_c.pyx b/qpms/qpms_c.pyx index f99095f..1143a15 100644 --- a/qpms/qpms_c.pyx +++ b/qpms/qpms_c.pyx @@ -244,6 +244,16 @@ cdef class FinitePointGroup: self.G = 0 self.owns_data = False + property order: # LPTODO might instead be __len__() if iterable at some point + def __get__(self): + return self.G[0].order + + @staticmethod + def TRIVIAL(): # quite ugly + from .symmetries import point_group_info + return FinitePointGroup(point_group_info['trivial_g']) + + cdef class FinitePointGroupElement: '''TODO''' cdef readonly FinitePointGroup G @@ -360,7 +370,12 @@ cdef class ScatteringSystem: #TODO is there a way to disable the constructor outside this module? @staticmethod # We don't have any "standard" constructor for this right now - def create(particles, medium, FinitePointGroup sym, cdouble omega): # TODO tolerances + def create(particles, medium, cdouble omega, FinitePointGroup sym = FinitePointGroup.TRIVIAL(), + latticebasis = None): # TODO tolerances + + if latticebasis is not None and sym.order != 1: + raise NotImplementedError("Periodic systems don't currently support nontrivial point group symmetries") + # These we are going to construct cdef ScatteringSystem self cdef _ScatteringSystemAtOmega pyssw @@ -419,6 +434,12 @@ cdef class ScatteringSystem: tm_derived_key = (tmg_key, None) # TODO unique representation of p.p.op instead of None orig.p[pi].pos = p.cval().pos orig.p[pi].tmatrix_id = tmindices[tm_derived_key] + if latticebasis is not None: # periodic system + assert(len(latticebasis) <= 3 and len(latticebasis) > 0) + orig.lattice_dimension = len(latticebasis) + for d in range(len(latticebasis)): + orig.per.lattice_basis[d] = {'x' : latticebasis[d][0], 'y' : latticebasis[d][1], 'z' : latticebasis[d][2]} + else: orig.lattice_dimension = 0 ssw = qpms_scatsys_apply_symmetry(&orig, sym.rawpointer(), omega, &QPMS_TOLERANCE_DEFAULT) ss = ssw[0].ss finally: diff --git a/qpms/qpms_cdefs.pxd b/qpms/qpms_cdefs.pxd index a492820..1f39ebe 100644 --- a/qpms/qpms_cdefs.pxd +++ b/qpms/qpms_cdefs.pxd @@ -529,7 +529,11 @@ cdef extern from "scatsystem.h": struct qpms_ss_derived_tmatrix_t: qpms_ss_tmgi_t tmgi qpms_tmatrix_operation_t op + struct qpms_scatsys_periodic_info_t: + cart3_t lattice_basis[3] + #etc. struct qpms_scatsys_t: + int lattice_dimension qpms_epsmu_generator_t medium qpms_tmatrix_function_t *tmg qpms_ss_tmgi_t tmg_count @@ -541,6 +545,9 @@ cdef extern from "scatsystem.h": size_t fecv_size size_t *saecv_sizes const qpms_finite_group_t *sym + qpms_scatsys_periodic_info_t per + + # per[] and other stuff not currently needed in cython void qpms_scatsys_free(qpms_scatsys_t *s) qpms_errno_t qpms_scatsys_dump(qpms_scatsys_t *ss, char *path) #NI qpms_scatsys_t *qpms_scatsys_load(char *path) #NI @@ -583,6 +590,7 @@ cdef extern from "scatsystem.h": const qpms_scatsys_at_omega_t *ssw) struct qpms_ss_LU: const qpms_scatsys_at_omega_t *ssw + const qpms_scatsys_at_omega_k_t *sswk bint full qpms_iri_t iri cdouble *a @@ -602,6 +610,17 @@ cdef extern from "scatsystem.h": beyn_result_t *qpms_scatsys_finite_find_eigenmodes(const qpms_scatsys_t *ss, qpms_iri_t iri, cdouble omega_centre, double omega_rr, double omega_ri, size_t contour_npoints, double rank_tol, size_t rank_sel_min, double res_tol) + # periodic-related funs + struct qpms_scatsys_at_omega_k_t: + const qpms_scatsys_at_omega_t *ssw + double k[3] + cdouble *qpms_scatsyswk_build_modeproblem_motrix_full(cdouble *target, const qpms_scatsys_at_omega_k_t *sswk) + cdouble *qpms_scatsys_periodic_build_translation_matrix_full(cdouble *target, const qpms_scatsys_t *ss, cdouble wavenumber, const cart3_t *wavevector) + cdouble *qpms_scatsyswk_build_translation_matrix_full(cdouble *target, const qpms_scatsys_at_omega_k_t *sswk) + qpms_ss_LU qpms_scatsyswk_build_modeproblem_matrix_full_LU(cdouble *target, int *target_piv, const qpms_scatsys_at_omega_t *sswk) + beyn_result_t *qpms_scatsys_periodic_find_eigenmodes(const qpms_scatsys_t *ss, const double *k, + cdouble omega_centre, double omega_rr, double omega_ri, size_t contour_npoints, + double rank_tol, size_t rank_sel_min, double res_tol) cdef extern from "ewald.h": struct qpms_csf_result: diff --git a/qpms/scatsystem.h b/qpms/scatsystem.h index d13bac5..a83b1ad 100644 --- a/qpms/scatsystem.h +++ b/qpms/scatsystem.h @@ -158,7 +158,7 @@ struct qpms_epsmu_generator_t; /// Common "class" for system of scatterers, both periodic and non-periodic. /** * Infinite periodic structures (those with \a lattice_dimension > 0) - * have the \a per element allocated and filled. + * have the \a per filled. * These are ignored for finite systems (lattice_dimension == 0). */ typedef struct qpms_scatsys_t {