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Allow different Bessel kind in scattered_E 

Former-commit-id: afbc59cf542daec6e89d4a48f01acfb7e515819c
This commit is contained in:
Marek Nečada 2020-03-22 11:44:20 +02:00
parent 3c7377e5fe
commit c031d65905
4 changed files with 33 additions and 25 deletions
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16
qpms/qpms_c.pyx
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@ -11,7 +11,7 @@ from .qpms_cdefs cimport *
from .cyquaternions cimport IRot3, CQuat
from .cybspec cimport BaseSpec
from .cycommon cimport make_c_string
from .cycommon import string_c2py, PointGroupClass
from .cycommon import string_c2py, PointGroupClass, BesselType
from .cytmatrices cimport CTMatrix, TMatrixFunction, TMatrixGenerator, TMatrixInterpolator
from .cymaterials cimport EpsMuGenerator, EpsMu
from libc.stdlib cimport malloc, free, calloc
@ -710,7 +710,8 @@ cdef class ScatteringSystem:
return retdict
def scattered_E(self, cdouble wavenumber, scatcoeffvector_full, evalpos, bint alt=False):
def scattered_E(self, cdouble wavenumber, scatcoeffvector_full, evalpos, bint alt=False, btyp=BesselType.HANKEL_PLUS):
cdef qpms_bessel_t btyp_c = BesselType(btyp)
evalpos = np.array(evalpos, dtype=float, copy=False)
if evalpos.shape[-1] != 3:
raise ValueError("Last dimension of evalpos has to be 3")
@ -726,9 +727,9 @@ cdef class ScatteringSystem:
pos.y = evalpos_a[i,1]
pos.z = evalpos_a[i,2]
if alt:
res = qpms_scatsys_scattered_E__alt(self.s, wavenumber, &scv_view[0], pos)
res = qpms_scatsys_scattered_E__alt(self.s, btyp_c, wavenumber, &scv_view[0], pos)
else:
res = qpms_scatsys_scattered_E(self.s, wavenumber, &scv_view[0], pos)
res = qpms_scatsys_scattered_E(self.s, btyp_c, wavenumber, &scv_view[0], pos)
results[i,0] = res.x
results[i,1] = res.y
results[i,2] = res.z
@ -867,7 +868,8 @@ cdef class _ScatteringSystemAtOmega:
def translation_matrix_full(self, blochvector = None):
return self.ss_pyref.translation_matrix_full(wavenumber=self.wavenumber, blochvector=blochvector)
def scattered_E(self, scatcoeffvector_full, evalpos, bint alt=False):
def scattered_E(self, scatcoeffvector_full, evalpos, bint alt=False, btyp=QPMS_HANKEL_PLUS):
cdef qpms_bessel_t btyp_c = BesselType(btyp)
evalpos = np.array(evalpos, dtype=float, copy=False)
if evalpos.shape[-1] != 3:
raise ValueError("Last dimension of evalpos has to be 3")
@ -883,9 +885,9 @@ cdef class _ScatteringSystemAtOmega:
pos.y = evalpos_a[i,1]
pos.z = evalpos_a[i,2]
if alt:
res = qpms_scatsysw_scattered_E__alt(self.ssw, &scv_view[0], pos)
res = qpms_scatsysw_scattered_E__alt(self.ssw, btyp_c, &scv_view[0], pos)
else:
res = qpms_scatsysw_scattered_E(self.ssw, &scv_view[0], pos)
res = qpms_scatsysw_scattered_E(self.ssw, btyp_c, &scv_view[0], pos)
results[i,0] = res.x
results[i,1] = res.y
results[i,2] = res.z

8
qpms/qpms_cdefs.pxd
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@ -625,13 +625,13 @@ cdef extern from "scatsystem.h":
cdouble omega_centre, double omega_rr, double omega_ri, size_t contour_npoints,
double rank_tol, size_t rank_sel_min, double res_tol)
const qpms_vswf_set_spec_t *qpms_ss_bspec_pi(const qpms_scatsys_t *ss, qpms_ss_pi_t pi)
ccart3_t qpms_scatsys_scattered_E(const qpms_scatsys_t *ss, cdouble wavenumber,
ccart3_t qpms_scatsys_scattered_E(const qpms_scatsys_t *ss, qpms_bessel_t btyp, cdouble wavenumber,
const cdouble *f_excitation_vector_full, cart3_t where)
ccart3_t qpms_scatsysw_scattered_E(const qpms_scatsys_at_omega_t *ssw,
ccart3_t qpms_scatsysw_scattered_E(const qpms_scatsys_at_omega_t *ssw, qpms_bessel_t btyp,
const cdouble *f_excitation_vector_full, cart3_t where)
ccart3_t qpms_scatsys_scattered_E__alt(const qpms_scatsys_t *ss, cdouble wavenumber,
ccart3_t qpms_scatsys_scattered_E__alt(const qpms_scatsys_t *ss, qpms_bessel_t btyp, cdouble wavenumber,
const cdouble *f_excitation_vector_full, cart3_t where)
ccart3_t qpms_scatsysw_scattered_E__alt(const qpms_scatsys_at_omega_t *ssw,
ccart3_t qpms_scatsysw_scattered_E__alt(const qpms_scatsys_at_omega_t *ssw, qpms_bessel_t btyp,
const cdouble *f_excitation_vector_full, cart3_t where)
cdef extern from "ewald.h":

30
qpms/scatsystem.c
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@ -1987,6 +1987,7 @@ complex double *qpms_scatsysw_apply_Tmatrices_full(
}
ccart3_t qpms_scatsys_scattered_E(const qpms_scatsys_t *ss,
qpms_bessel_t btyp,
const complex double k,
const complex double *cvf,
const cart3_t where
@ -2002,8 +2003,7 @@ ccart3_t qpms_scatsys_scattered_E(const qpms_scatsys_t *ss,
const csph_t kr = sph_cscale(k, cart2sph(
cart3_substract(where, particle_pos)));
const csphvec_t E_sph = qpms_eval_uvswf(bspec, particle_cv, kr,
QPMS_HANKEL_PLUS);
const csphvec_t E_sph = qpms_eval_uvswf(bspec, particle_cv, kr, btyp);
const ccart3_t E_cart = csphvec2ccart_csph(E_sph, kr);
ckahanadd(&(res.x), &(res_kc.x), E_cart.x);
ckahanadd(&(res.y), &(res_kc.y), E_cart.y);
@ -2013,13 +2013,15 @@ ccart3_t qpms_scatsys_scattered_E(const qpms_scatsys_t *ss,
}
ccart3_t qpms_scatsysw_scattered_E(const qpms_scatsys_at_omega_t *ssw,
qpms_bessel_t btyp,
const complex double *cvf, const cart3_t where) {
return qpms_scatsys_scattered_E(ssw->ss, ssw->wavenumber,
return qpms_scatsys_scattered_E(ssw->ss, btyp, ssw->wavenumber,
cvf, where);
}
// Alternative implementation, using translation operator and regular dipole waves at zero
ccart3_t qpms_scatsys_scattered_E__alt(const qpms_scatsys_t *ss,
qpms_bessel_t btyp,
const complex double k,
const complex double *cvf,
const cart3_t where
@ -2028,25 +2030,26 @@ ccart3_t qpms_scatsys_scattered_E__alt(const qpms_scatsys_t *ss,
ccart3_t res = {0,0,0};
ccart3_t res_kc = {0,0,0}; // kahan sum compensation
static const int dipspecn = 3; // We have three basis vectors
// bspec containing only electric dipoles
const qpms_vswf_set_spec_t dipspec = {
.n = 3,
.n = dipspecn,
.ilist = (qpms_uvswfi_t[]){
qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, -1, 1),
qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, 0, 1),
qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, +1, 1),
},
.lMax=1, .lMax_M=0, .lMax_N=1, .lMax_L=-1,
.lMax=1, .lMax_M=1, .lMax_N=1, .lMax_L=-1,
.capacity=0,
.norm = ss->c->normalisation,
};
ccart3_t regdipoles_0[3]; {
ccart3_t regdipoles_0[dipspecn]; {
const sph_t origin_sph = {.r = 0, .theta = M_PI_2, .phi=0}; // Should work with any theta/phi (TESTWORTHY)
csphvec_t regdipoles_0_sph[3];
csphvec_t regdipoles_0_sph[dipspecn];
QPMS_ENSURE_SUCCESS(qpms_uvswf_fill(regdipoles_0_sph, &dipspec,
sph2csph(origin_sph), QPMS_BESSEL_REGULAR));
for(int i = 0; i < 3; ++i)
for(int i = 0; i < dipspecn; ++i)
regdipoles_0[i] = csphvec2ccart(regdipoles_0_sph[i], origin_sph);
}
@ -2061,12 +2064,11 @@ ccart3_t qpms_scatsys_scattered_E__alt(const qpms_scatsys_t *ss,
const cart3_t origin_cart = {0, 0, 0};
QPMS_ENSURE_SUCCESS(qpms_trans_calculator_get_trans_array_lc3p(
ss->c, s, &dipspec, 1, bspec, 3, k, particle_pos, where,
QPMS_HANKEL_PLUS));
ss->c, s, &dipspec, 1, bspec, dipspecn, k, particle_pos, where, btyp));
for(size_t i = 0; i < bspec->n; ++i)
for(size_t j = 0; j < 3; ++j){
ccart3_t summand = ccart3_scale(particle_cv[i] * s[3*i+j], regdipoles_0[j]);
for(size_t j = 0; j < dipspecn; ++j){
ccart3_t summand = ccart3_scale(particle_cv[i] * s[dipspecn*i+j], regdipoles_0[j]);
ckahanadd(&(res.x), &(res_kc.x), summand.x);
ckahanadd(&(res.y), &(res_kc.y), summand.y);
ckahanadd(&(res.z), &(res_kc.z), summand.z);
@ -2077,8 +2079,8 @@ ccart3_t qpms_scatsys_scattered_E__alt(const qpms_scatsys_t *ss,
}
ccart3_t qpms_scatsysw_scattered_E__alt(const qpms_scatsys_at_omega_t *ssw,
const complex double *cvf, const cart3_t where) {
return qpms_scatsys_scattered_E__alt(ssw->ss, ssw->wavenumber,
qpms_bessel_t btyp, const complex double *cvf, const cart3_t where) {
return qpms_scatsys_scattered_E__alt(ssw->ss, btyp, ssw->wavenumber,
cvf, where);
}

4
qpms/scatsystem.h
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@ -705,6 +705,7 @@ complex double *qpms_scatsys_incident_field_vector_irrep_packed(
*/
ccart3_t qpms_scatsys_scattered_E(
const qpms_scatsys_t *ss,
qpms_bessel_t typ, ///< Bessel function kind to use (for scattered fields, use QPMS_HANKEL_PLUS).
complex double wavenumber, ///< Wavenumber of the background medium.
const complex double *scatcoeff_full, ///< Full vector of the scattered field coefficients \f$ \wckcout \f$.
cart3_t evalpoint ///< A point \f$ \vect r \f$, at which the field is evaluated.
@ -723,6 +724,7 @@ ccart3_t qpms_scatsys_scattered_E(
*/
ccart3_t qpms_scatsysw_scattered_E(
const qpms_scatsys_at_omega_t *ssw,
qpms_bessel_t typ, ///< Bessel function kind to use (for scattered fields, use QPMS_HANKEL_PLUS).
const complex double *scatcoeff_full, ///< Full vector of the scattered field coefficients \f$ \wckcout \f$.
cart3_t evalpoint ///< A point \f$ \vect r \f$, at which the field is evaluated.
);
@ -738,6 +740,7 @@ ccart3_t qpms_scatsysw_scattered_E(
*/
ccart3_t qpms_scatsys_scattered_E__alt(
const qpms_scatsys_t *ss,
qpms_bessel_t typ, ///< Bessel function kind to use (for scattered fields, use QPMS_HANKEL_PLUS).
complex double wavenumber, ///< Wavenumber of the background medium.
const complex double *scatcoeff_full, ///< Full vector of the scattered field coefficients \f$ \wckcout \f$.
cart3_t evalpoint ///< A point \f$ \vect r \f$, at which the field is evaluated.
@ -754,6 +757,7 @@ ccart3_t qpms_scatsys_scattered_E__alt(
*/
ccart3_t qpms_scatsysw_scattered_E__alt(
const qpms_scatsys_at_omega_t *ssw,
qpms_bessel_t typ, ///< Bessel function kind to use (for scattered fields, use QPMS_HANKEL_PLUS).
const complex double *scatcoeff_full, ///< Full vector of the scattered field coefficients \f$ \wckcout \f$.
cart3_t evalpoint ///< A point \f$ \vect r \f$, at which the field is evaluated.
);