Alternative implementation of qpms_scatsys_scattered_E()
For testing purposes. Seems to work OK. Former-commit-id: 897e687d27dbd81b2aaac17fb8f19bc4257dc887
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Marek Nečada
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@ -710,25 +710,29 @@ cdef class ScatteringSystem:
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return retdict
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def scattered_E(self, cdouble wavenumber, scatcoeffvector_full, evalpos):
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evalpos = np.array(evalpos, copy=False)
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cdef np.ndarray evalpos_a = evalpos
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cdef np.ndarray[dtype=complex] scv = np.array(scatcoeffvector_full, copy=False)
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cdef cdouble[::1] scv_view = scv
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def scattered_E(self, cdouble wavenumber, scatcoeffvector_full, evalpos, bint alt=False):
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evalpos = np.array(evalpos, dtype=float, copy=False)
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if evalpos.shape[-1] != 3:
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raise ValueError("Last dimension of evalpos has to be 3")
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cdef np.ndarray[complex] results = np.empty(evalpos.shape, dtype=complex)
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cdef np.ndarray[double,ndim=2] evalpos_a = evalpos.reshape(-1,3)
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cdef np.ndarray[dtype=complex, ndim=1] scv = np.array(scatcoeffvector_full, copy=False)
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cdef cdouble[::1] scv_view = scv
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cdef np.ndarray[complex, ndim=2] results = np.empty((evalpos_a.shape[0],3), dtype=complex)
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cdef ccart3_t res
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cdef cart3_t pos
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for i in np.ndindex(evalpos.shape[:-1]):
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cdef size_t i
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for i in range(evalpos_a.shape[0]):
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pos.x = evalpos_a[i,0]
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pos.y = evalpos_a[i,1]
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pos.z = evalpos_a[i,2]
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res = qpms_scatsys_scattered_E(self.s, wavenumber, &scv_view[0], pos)
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if alt:
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res = qpms_scatsys_scattered_E__alt(self.s, wavenumber, &scv_view[0], pos)
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else:
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res = qpms_scatsys_scattered_E(self.s, wavenumber, &scv_view[0], pos)
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results[i,0] = res.x
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results[i,1] = res.y
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results[i,2] = res.z
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return results
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return results.reshape(evalpos.shape)
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def empty_lattice_modes_xy(EpsMu epsmu, reciprocal_basis, wavevector, double maxomega):
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'''Empty (2D, xy-plane) lattice mode (diffraction order) frequencies of a non-dispersive medium.
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@ -863,25 +867,29 @@ cdef class _ScatteringSystemAtOmega:
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def translation_matrix_full(self, blochvector = None):
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return self.ss_pyref.translation_matrix_full(wavenumber=self.wavenumber, blochvector=blochvector)
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def scattered_E(self, scatcoeffvector_full, evalpos):
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evalpos = np.array(evalpos, copy=False)
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cdef np.ndarray evalpos_a = evalpos
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cdef np.ndarray[dtype=complex] scv = np.array(scatcoeffvector_full, copy=False)
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cdef cdouble[::1] scv_view = scv
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def scattered_E(self, scatcoeffvector_full, evalpos, bint alt=False):
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evalpos = np.array(evalpos, dtype=float, copy=False)
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if evalpos.shape[-1] != 3:
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raise ValueError("Last dimension of evalpos has to be 3")
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cdef np.ndarray[complex] results = np.empty(evalpos.shape, dtype=complex)
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cdef np.ndarray[double,ndim=2] evalpos_a = evalpos.reshape(-1,3)
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cdef np.ndarray[dtype=complex, ndim=1] scv = np.array(scatcoeffvector_full, copy=False)
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cdef cdouble[::1] scv_view = scv
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cdef np.ndarray[complex, ndim=2] results = np.empty((evalpos_a.shape[0],3), dtype=complex)
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cdef ccart3_t res
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cdef cart3_t pos
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for i in np.ndindex(evalpos.shape[:-1]):
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cdef size_t i
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for i in range(evalpos_a.shape[0]):
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pos.x = evalpos_a[i,0]
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pos.y = evalpos_a[i,1]
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pos.z = evalpos_a[i,2]
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res = qpms_scatsysw_scattered_E(self.ssw, &scv_view[0], pos)
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if alt:
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res = qpms_scatsysw_scattered_E__alt(self.ssw, &scv_view[0], pos)
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else:
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res = qpms_scatsysw_scattered_E(self.ssw, &scv_view[0], pos)
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results[i,0] = res.x
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results[i,1] = res.y
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results[i,2] = res.z
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return results
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return results.reshape(evalpos.shape)
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cdef class ScatteringMatrix:
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@ -629,6 +629,10 @@ cdef extern from "scatsystem.h":
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const cdouble *f_excitation_vector_full, cart3_t where)
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ccart3_t qpms_scatsysw_scattered_E(const qpms_scatsys_at_omega_t *ssw,
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const cdouble *f_excitation_vector_full, cart3_t where)
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ccart3_t qpms_scatsys_scattered_E__alt(const qpms_scatsys_t *ss, cdouble wavenumber,
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const cdouble *f_excitation_vector_full, cart3_t where)
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ccart3_t qpms_scatsysw_scattered_E__alt(const qpms_scatsys_at_omega_t *ssw,
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const cdouble *f_excitation_vector_full, cart3_t where)
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cdef extern from "ewald.h":
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struct qpms_csf_result:
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@ -2018,6 +2018,69 @@ ccart3_t qpms_scatsysw_scattered_E(const qpms_scatsys_at_omega_t *ssw,
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cvf, where);
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}
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// Alternative implementation, using translation operator and regular dipole waves at zero
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ccart3_t qpms_scatsys_scattered_E__alt(const qpms_scatsys_t *ss,
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const complex double k,
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const complex double *cvf,
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const cart3_t where
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) {
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QPMS_UNTESTED;
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ccart3_t res = {0,0,0};
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ccart3_t res_kc = {0,0,0}; // kahan sum compensation
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// bspec containing only electric dipoles
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const qpms_vswf_set_spec_t dipspec = {
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.n = 3,
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.ilist = (qpms_uvswfi_t[]){
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qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, -1, 1),
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qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, 0, 1),
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qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, +1, 1),
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},
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.lMax=1, .lMax_M=0, .lMax_N=1, .lMax_L=-1,
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.capacity=0,
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.norm = ss->c->normalisation,
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};
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ccart3_t regdipoles_0[3]; {
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const sph_t origin_sph = {.r = 0, .theta = M_PI_2, .phi=0}; // Should work with any theta/phi (TESTWORTHY)
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csphvec_t regdipoles_0_sph[3];
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QPMS_ENSURE_SUCCESS(qpms_uvswf_fill(regdipoles_0_sph, &dipspec,
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sph2csph(origin_sph), QPMS_BESSEL_REGULAR));
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for(int i = 0; i < 3; ++i)
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regdipoles_0[i] = csphvec2ccart(regdipoles_0_sph[i], origin_sph);
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}
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complex double *s; // Translation matrix
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QPMS_CRASHING_MALLOC(s, ss->max_bspecn * sizeof(*s) * dipspec.n);
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for (qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi) {
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const qpms_vswf_set_spec_t *bspec = qpms_ss_bspec_pi(ss, pi);
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const cart3_t particle_pos = ss->p[pi].pos;
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const complex double *particle_cv = cvf + ss->fecv_pstarts[pi];
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const cart3_t origin_cart = {0, 0, 0};
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QPMS_ENSURE_SUCCESS(qpms_trans_calculator_get_trans_array_lc3p(
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ss->c, s, &dipspec, 1, bspec, 3, k, particle_pos, where,
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QPMS_HANKEL_PLUS));
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for(size_t i = 0; i < bspec->n; ++i)
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for(size_t j = 0; j < 3; ++j){
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ccart3_t summand = ccart3_scale(particle_cv[i] * s[3*i+j], regdipoles_0[j]);
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ckahanadd(&(res.x), &(res_kc.x), summand.x);
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ckahanadd(&(res.y), &(res_kc.y), summand.y);
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ckahanadd(&(res.z), &(res_kc.z), summand.z);
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}
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}
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free(s);
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return res;
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}
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ccart3_t qpms_scatsysw_scattered_E__alt(const qpms_scatsys_at_omega_t *ssw,
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const complex double *cvf, const cart3_t where) {
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return qpms_scatsys_scattered_E__alt(ssw->ss, ssw->wavenumber,
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cvf, where);
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}
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#if 0
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ccart3_t qpms_scatsys_scattered_E_irrep(const qpms_scatsys_t *ss,
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@ -727,6 +727,37 @@ ccart3_t qpms_scatsysw_scattered_E(
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cart3_t evalpoint ///< A point \f$ \vect r \f$, at which the field is evaluated.
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);
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/// Evaluates scattered electric field at a point, given a full vector of scattered field coefficients.
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/**
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* This is an alternative implementation of qpms_scatsys_scattered_E(), and should give the same results
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* up to rounding errors.
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*
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* \return Complex electric field at the point defined by \a evalpoint.
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*
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* \see qpms_scatsys_scattered_E()
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*/
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ccart3_t qpms_scatsys_scattered_E__alt(
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const qpms_scatsys_t *ss,
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complex double wavenumber, ///< Wavenumber of the background medium.
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const complex double *scatcoeff_full, ///< Full vector of the scattered field coefficients \f$ \wckcout \f$.
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cart3_t evalpoint ///< A point \f$ \vect r \f$, at which the field is evaluated.
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);
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/// Evaluates scattered electric field at a point, given a full vector of scattered field coefficients.
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/**
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* This is an alternative implementation of qpms_scatsys_scattered_E(), and should give the same results
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* up to rounding errors.
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*
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* \return Complex electric field at the point defined by \a evalpoint.
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*
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* \see qpms_scatsysw_scattered_E()
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*/
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ccart3_t qpms_scatsysw_scattered_E__alt(
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const qpms_scatsys_at_omega_t *ssw,
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const complex double *scatcoeff_full, ///< Full vector of the scattered field coefficients \f$ \wckcout \f$.
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cart3_t evalpoint ///< A point \f$ \vect r \f$, at which the field is evaluated.
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);
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#if 0
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/** Evaluates partial scattered fields (corresponding to a given irrep-reduced excitation vector)
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* at a given point.
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@ -0,0 +1,45 @@
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#!/usr/bin/env python3
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"""
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Tests whether direct evaluation of VSWFs gives the same result as their
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representation in terms of translation operators and regular electric dipole
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waves at origin
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"""
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from qpms import Particle, CTMatrix, lorentz_drude, EpsMuGenerator, TMatrixGenerator, BaseSpec, FinitePointGroup, ScatteringSystem, TMatrixInterpolator, EpsMu, dbgmsg_enable, dbgmsg_disable, dbgmsg_active, BesselType,eV, hbar
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from qpms.symmetries import point_group_info
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import numpy as np
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eh = eV/hbar
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np.random.seed(666)
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dbgmsg_enable(2)
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part_radius = 80e-9
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p = 1580e-9
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sym = FinitePointGroup(point_group_info['D4h'])
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bspec1 = BaseSpec(lMax=3)
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medium=EpsMuGenerator(EpsMu(1.52**2))
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t1 = TMatrixGenerator.sphere(medium, EpsMuGenerator(lorentz_drude['Au']), r=part_radius)
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p1 = Particle((0,0,0),t1,bspec=bspec1)
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ss, ssw = ScatteringSystem.create([p1], EpsMuGenerator(EpsMu(1.52**2)), 1.4*eh, sym)
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points = np.random.random((100,3)) * p
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points = points[np.linalg.norm(points, axis=-1) > part_radius]
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t,l,m = bspec1.tlm()
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fails=0
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for i in range(ss.fecv_size):
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fvc = np.zeros((ss.fecv_size,), dtype=complex)
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fvc[i] = 1
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E = ssw.scattered_E(fvc, points)
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E_alt = ssw.scattered_E(fvc, points,alt=True)
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diff = abs(E-E_alt)
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reldiffavg = np.average(diff/(abs(E)+abs(E_alt)))
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fail = reldiffavg > 1e-3
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fails += fail
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print('E' if t[i] == 2 else 'M', l[i], m[i], np.amax(diff), reldiffavg, 'FAIL!' if fail else 'OK')
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exit(fails)
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