diff --git a/qpms/CMakeLists.txt b/qpms/CMakeLists.txt index 7bbd52c..382da8e 100644 --- a/qpms/CMakeLists.txt +++ b/qpms/CMakeLists.txt @@ -16,7 +16,7 @@ add_library (qpms SHARED translations.c tmatrices.c vecprint.c vswf.c wigner.c e lattices2d.c gaunt.c error.c legendre.c symmetries.c vecprint.c bessel.c own_zgemm.c parsing.c scatsystem.c materials.c drudeparam_data.c lll.c beyn.c trivialgroup.c - translations_dbg.c + translations_dbg.c scatsystem_dbg.c ) use_c99() diff --git a/qpms/cycommon.pyx b/qpms/cycommon.pyx index 31abcfa..feee540 100644 --- a/qpms/cycommon.pyx +++ b/qpms/cycommon.pyx @@ -144,6 +144,46 @@ def get_y_mn_unsigned(int nmax): i = i + 1 return(ymn_plus, ymn_minus) +def get_nelem_scalar(lMax): + # TODO DOC, exceptions etc. + #return qpms_lMax2nelem(lMax) + return lMax * (lMax + 2) + 1 # = (lMax + 1)**2 + +## Auxillary function for retrieving the "meshgrid-like" indices; inc. nmax +@cython.boundscheck(False) +def get_mn_y_scalar(int nmax): + """ + Auxillary function for retreiving the 'meshgrid-like' indices from the flat indexing; + inc. nmax. + ('y to mn' conversion) + + Parameters + ---------- + + nmax : int + The maximum order to which the SSWFs / Legendre functions etc. will be evaluated. + + Returns + ------- + + output : (m, n) + Tuple of two arrays of type np.array(shape=(nmax*nmax + 2*nmax + 1), dtype=np.int), + where [(m[y],n[y]) for y in range(nmax*nmax + 2*nmax + 1)] covers all possible + integer pairs n >= 0, -n <= m <= n. + """ + cdef Py_ssize_t nelems = (nmax + 1)**2 + cdef np.ndarray[np.int_t,ndim=1] m_arr = np.empty([nelems], dtype=np.int) + cdef np.ndarray[np.int_t,ndim=1] n_arr = np.empty([nelems], dtype=np.int) + cdef Py_ssize_t i = 0 + cdef np.int_t n, m + for n in range(0,nmax+1): + for m in range(-n,n+1): + m_arr[i] = m + n_arr[i] = n + i = i + 1 + return (m_arr, n_arr) + + def tlm2uvswfi(t, l, m): ''' TODO doc diff --git a/qpms/cyewaldtest.pyx b/qpms/cyewaldtest.pyx index 1bb7105..410f3da 100644 --- a/qpms/cyewaldtest.pyx +++ b/qpms/cyewaldtest.pyx @@ -1,6 +1,10 @@ from .qpms_cdefs cimport * +from .qpms_c cimport ScatteringSystem, _ScatteringSystemAtOmega, _ScatteringSystemAtOmegaK +from .cycommon import EwaldPart, BesselType from libc.stdlib cimport malloc, free, calloc import numpy as np +from cython.parallel cimport prange, parallel +from cython cimport boundscheck, wraparound cdef extern from "ewald.h": void ewald3_2_sigma_long_Delta(cdouble *target, double *err, int maxn, cdouble x, int xbranch, cdouble z) @@ -10,6 +14,24 @@ cdef extern from "ewald.h": extern int ewald_factor_ipow_l extern int ewald_factor_ipow_m +cdef extern from "translations_dbg.h": + int qpms_trans_calculator_test_sswf(const qpms_trans_calculator *c, + cdouble *dest, const csph_t kdlj, const qpms_bessel_t J) nogil + int qpms_trans_calculator_test_sswf_lc3p(const qpms_trans_calculator *c, + cdouble *dest, const cdouble k, const cart3_t r, const qpms_bessel_t J) nogil + int qpms_trans_calculator_test_sswf_e32(const qpms_trans_calculator *c, + cdouble * const sigmas_total, double * serr_total, + const double eta, const cdouble k, + const cart2_t b1, const cart2_t b2, + const cart2_t beta, + const cart3_t particle_shift, + double maxR, double maxK, + const qpms_ewald_part parts) nogil + +cdef extern from "scatsystem_dbg.h": + int qpms_scatsyswk_test_sswf_basis_e(cdouble *target, const qpms_scatsys_at_omega_k_t *sswk, + qpms_bessel_t typ, cart3_t evalpoint, qpms_ewald_part parts) nogil + def e32_Delta(int maxn, cdouble x, cdouble z, int xbranch = 0, get_err=True, method='auto'): cdef np.ndarray[double, ndim=1] err_np cdef double[::1] err_view @@ -31,6 +53,104 @@ def e32_Delta(int maxn, cdouble x, cdouble z, int xbranch = 0, get_err=True, met else: return target_np +def scatsyswk_sswf_basis(_ScatteringSystemAtOmegaK sswk, evalpos, btyp=QPMS_HANKEL_PLUS, ewaldparts=EwaldPart.FULL): + """Evaluate Ewald-summed scalar SWFs that are used to compose the tranlation operators. + + Parameters + ---------- + evalpos: array_like of floats and shape (..., 3) + Evaluation points in cartesian coordinates. + + Returns + ------- + ndarray of complex, with the shape `evalpos.shape[:-1] + (particle_count, pnelem)` + """ + if(btyp != QPMS_HANKEL_PLUS): + raise NotImplementedError("Only first kind Bessel function-based fields are supported") + cdef qpms_bessel_t btyp_c = BesselType(btyp) + cdef qpms_ewald_part ewaldparts_c = EwaldPart(ewaldparts) + evalpos = np.array(evalpos, dtype=float, copy=False) + if evalpos.shape[-1] != 3: + raise ValueError("Last dimension of evalpos has to be 3") + + cdef ScatteringSystem ss = sswk.ssw_pyref.ss_pyref + cdef qpms_scatsys_t *ss_c = ss.s + cdef qpms_scatsys_at_omega_k_t *sswk_c = sswk.rawpointer() + cdef const qpms_trans_calculator *c = ss_c[0].c + cdef qpms_l_t sswf_lMax = 2*c[0].lMax+1 + cdef qpms_y_t pnelem = qpms_lMax2nelem_sc(sswf_lMax) + cdef qpms_ss_pi_t particle_count = sswk.ssw_pyref.ss_pyref.particle_count + + cdef np.ndarray[double,ndim=2] evalpos_a = evalpos.reshape(-1,3) + cdef np.ndarray[complex, ndim=3] results = np.empty((evalpos_a.shape[0], particle_count, pnelem), dtype=complex) + cdef cdouble *res + cdef cart3_t pos + cdef Py_ssize_t i, pi, j + with nogil, wraparound(False), parallel(): + res = malloc(particle_count * pnelem * sizeof(cdouble)) + for i in prange(evalpos_a.shape[0]): + pos.x = evalpos_a[i,0] + pos.y = evalpos_a[i,1] + pos.z = evalpos_a[i,2] + qpms_scatsyswk_test_sswf_basis_e(res, sswk_c, btyp_c, pos, ewaldparts_c) + for pi in range(particle_count): + for j in range(pnelem): + results[i,pi,j] = res[pi * pnelem + j] + free(res) + return results.reshape(evalpos.shape[:-1] + (particle_count, pnelem)) + +def scatsysw_eval_sswf(_ScatteringSystemAtOmega ssw, evalpos, btyp=QPMS_HANKEL_PLUS): + """Evaluate sswfs by internal qpms_trans_calculator at given locations. + + Parameters + ---------- + ssw: _ScatteringSystemAtOmega + We take the wavenumber and qpms_trans_calculator from this, nothing else. + (In a way, this is an overkill, but there is no up-to-date standalone cython + wrapper for qpms_trans_calculator.) + evalpos: array_like of floats and shape (..., 3) + Evaluation points in cartesian coordinates. + btyp: BesselType + Kind of Bessel functions to be used + + Returns + ------- + ndarray of complex, with the shape `evalpos.shape[:-1] + (pnelem,)` + where `pnelem` is TODO + """ + 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") + + cdef ScatteringSystem ss = ssw.ss_pyref + cdef qpms_scatsys_t *ss_c = ss.s + cdef const qpms_trans_calculator *c = ss_c[0].c + cdef qpms_l_t sswf_lMax = 2*c[0].lMax+1 + cdef qpms_y_t pnelem = qpms_lMax2nelem_sc(sswf_lMax) + + cdef cdouble k = ssw.wavenumber + + cdef np.ndarray[double,ndim=2] evalpos_a = evalpos.reshape(-1,3) + cdef np.ndarray[complex,ndim=2] results = np.empty((evalpos_a.shape[0], pnelem), dtype=complex) + cdef cdouble *res + cdef cart3_t pos + cdef csph_t kdlj + cdef Py_ssize_t i, j + with nogil, wraparound(False), parallel(): + res = malloc(pnelem * sizeof(cdouble)) + for i in prange(evalpos_a.shape[0]): + pos.x = evalpos_a[i,0] + pos.y = evalpos_a[i,1] + pos.z = evalpos_a[i,2] + kdlj = cart2csph(pos) + kdlj.r *= k + qpms_trans_calculator_test_sswf(c, res, kdlj, btyp_c) + for j in range(pnelem): + results[i,j] = res[j] + free(res) + return results.reshape(evalpos.shape[:-1] + (pnelem,)) + def gamma_inc(double a, cdouble x, int xbranch=0): cdef qpms_csf_result res complex_gamma_inc_e(a, x, xbranch, &res) diff --git a/qpms/qpms_cdefs.pxd b/qpms/qpms_cdefs.pxd index c66530f..162b2bf 100644 --- a/qpms/qpms_cdefs.pxd +++ b/qpms/qpms_cdefs.pxd @@ -190,10 +190,11 @@ cdef extern from "vswf.h": csphvec_t qpms_vswf_single_mg_csph(qpms_m_t m, qpms_l_t n, csph_t kdlj, qpms_bessel_t btyp, qpms_normalisation_t norm) cdef extern from "indexing.h": - qpms_y_t qpms_lMax2nelem(qpms_l_t lMax) - qpms_uvswfi_t qpms_tmn2uvswfi(qpms_vswf_type_t t, qpms_m_t m, qpms_l_t n) - qpms_errno_t qpms_uvswfi2tmn(qpms_uvswfi_t u, qpms_vswf_type_t* t, qpms_m_t* m, qpms_l_t* n) - qpms_m_t qpms_uvswfi2m(qpms_uvswfi_t u) + qpms_y_t qpms_lMax2nelem(qpms_l_t lMax) nogil + qpms_uvswfi_t qpms_tmn2uvswfi(qpms_vswf_type_t t, qpms_m_t m, qpms_l_t n) nogil + qpms_errno_t qpms_uvswfi2tmn(qpms_uvswfi_t u, qpms_vswf_type_t* t, qpms_m_t* m, qpms_l_t* n) nogil + qpms_m_t qpms_uvswfi2m(qpms_uvswfi_t u) nogil + qpms_y_t qpms_lMax2nelem_sc(qpms_l_t lmax) nogil # maybe more if needed # Point generators from lattices.h @@ -256,95 +257,95 @@ cdef extern from "lattices.h": cdef extern from "vectors.h": - cart2_t cart2_add(const cart2_t a, const cart2_t b) - cart2_t cart2_substract(const cart2_t a, const cart2_t b) - cart2_t cart2_scale(const double c, const cart2_t v) - double cart2_dot(const cart2_t a, const cart2_t b) - double cart2_normsq(const cart2_t a) - double cart2norm(const cart2_t v) - pol_t cart2pol(const cart2_t cart) - sph_t pol2sph_equator(const pol_t pol) - sph_t cart22sph(const cart2_t cart) - sph_t cart12sph_zaxis(double z) - cart3_t cart12cart3z(double z) - cart3_t cart22cart3xy(const cart2_t a) - cart2_t cart3xy2cart2(const cart3_t a) - double cart3_dot(const cart3_t a, const cart3_t b) - cart3_t cart3_vectorprod(const cart3_t a, const cart3_t b) - double cart3_tripleprod(const cart3_t a, const cart3_t b, const cart3_t c) - double cart3_normsq(const cart3_t a) - double cart3norm(const cart3_t v) - sph_t cart2sph(const cart3_t cart) - cart3_t sph2cart(const sph_t sph) - cart2_t pol2cart(const pol_t pol) - cart3_t pol2cart3_equator(const pol_t pol) - cart3_t cart3_add(const cart3_t a, const cart3_t b) - cart3_t cart3_substract(const cart3_t a, const cart3_t b) - cart3_t cart3_scale(const double c, const cart3_t v) - cart3_t cart3_divscale( const cart3_t v, const double c) - double cart3_dist(const cart3_t a, const cart3_t b) - bint cart3_isclose(const cart3_t a, const cart3_t b, double rtol, double atol) - ccart3_t ccart3_scale(const cdouble c, const ccart3_t v) - ccart3_t ccart3_add(const ccart3_t a, const ccart3_t b) - ccart3_t ccart3_substract(const ccart3_t a, const ccart3_t b) - cdouble ccart3_dotnc(const ccart3_t a, const ccart3_t b) - ccart3_t cart32ccart3(cart3_t c) - csphvec_t csphvec_add(const csphvec_t a, const csphvec_t b) - csphvec_t csphvec_substract(const csphvec_t a, const csphvec_t b) - csphvec_t csphvec_scale(cdouble c, const csphvec_t v) - cdouble csphvec_dotnc(const csphvec_t a, const csphvec_t b) - sph_t sph_scale(double c, const sph_t s) - csph_t sph_cscale(cdouble c, const sph_t s) - ccart3_t csphvec2ccart(const csphvec_t sphvec, const sph_t at) - ccart3_t csphvec2ccart_csph(const csphvec_t sphvec, const csph_t at) - csphvec_t ccart2csphvec(const ccart3_t cartvec, const sph_t at) - csph_t sph2csph(sph_t s) - sph_t csph2sph(csph_t s) - csph_t ccart2csph(const ccart3_t cart) - csph_t cart2csph(const cart3_t cart) - ccart3_t csph2ccart(const csph_t sph) - void ccart3_kahaninit(ccart3_t *sum, ccart3_t *compensation) - void csphvec_kahaninit(csphvec_t *sum, csphvec_t *compensation) - void ccart3_kahanadd(ccart3_t *sum, ccart3_t *compensation, const ccart3_t input) - void csphvec_kahanadd(csphvec_t *sum, csphvec_t *compensation, const csphvec_t input) - double csphvec_norm(const csphvec_t a) - double csphvec_reldiff_abstol(const csphvec_t a, const csphvec_t b, double tolerance) - double csphvec_reldiff(const csphvec_t a, const csphvec_t b) - sph_t anycoord2sph(anycoord_point_t p, qpms_coord_system_t t) - cart3_t anycoord2cart3(anycoord_point_t p, qpms_coord_system_t t) - double anycoord_norm(anycoord_point_t p, qpms_coord_system_t t) - pol_t anycoord2pol(anycoord_point_t p, qpms_coord_system_t t) - cart2_t anycoord2cart2(anycoord_point_t p, qpms_coord_system_t t) - double anycoord2cart1(anycoord_point_t p, qpms_coord_system_t t) + cart2_t cart2_add(const cart2_t a, const cart2_t b) nogil + cart2_t cart2_substract(const cart2_t a, const cart2_t b) nogil + cart2_t cart2_scale(const double c, const cart2_t v) nogil + double cart2_dot(const cart2_t a, const cart2_t b) nogil + double cart2_normsq(const cart2_t a) nogil + double cart2norm(const cart2_t v) nogil + pol_t cart2pol(const cart2_t cart) nogil + sph_t pol2sph_equator(const pol_t pol) nogil + sph_t cart22sph(const cart2_t cart) nogil + sph_t cart12sph_zaxis(double z) nogil + cart3_t cart12cart3z(double z) nogil + cart3_t cart22cart3xy(const cart2_t a) nogil + cart2_t cart3xy2cart2(const cart3_t a) nogil + double cart3_dot(const cart3_t a, const cart3_t b) nogil + cart3_t cart3_vectorprod(const cart3_t a, const cart3_t b) nogil + double cart3_tripleprod(const cart3_t a, const cart3_t b, const cart3_t c) nogil + double cart3_normsq(const cart3_t a) nogil + double cart3norm(const cart3_t v) nogil + sph_t cart2sph(const cart3_t cart) nogil + cart3_t sph2cart(const sph_t sph) nogil + cart2_t pol2cart(const pol_t pol) nogil + cart3_t pol2cart3_equator(const pol_t pol) nogil + cart3_t cart3_add(const cart3_t a, const cart3_t b) nogil + cart3_t cart3_substract(const cart3_t a, const cart3_t b) nogil + cart3_t cart3_scale(const double c, const cart3_t v) nogil + cart3_t cart3_divscale( const cart3_t v, const double c) nogil + double cart3_dist(const cart3_t a, const cart3_t b) nogil + bint cart3_isclose(const cart3_t a, const cart3_t b, double rtol, double atol) nogil + ccart3_t ccart3_scale(const cdouble c, const ccart3_t v) nogil + ccart3_t ccart3_add(const ccart3_t a, const ccart3_t b) nogil + ccart3_t ccart3_substract(const ccart3_t a, const ccart3_t b) nogil + cdouble ccart3_dotnc(const ccart3_t a, const ccart3_t b) nogil + ccart3_t cart32ccart3(cart3_t c) nogil + csphvec_t csphvec_add(const csphvec_t a, const csphvec_t b) nogil + csphvec_t csphvec_substract(const csphvec_t a, const csphvec_t b) nogil + csphvec_t csphvec_scale(cdouble c, const csphvec_t v) nogil + cdouble csphvec_dotnc(const csphvec_t a, const csphvec_t b) nogil + sph_t sph_scale(double c, const sph_t s) nogil + csph_t sph_cscale(cdouble c, const sph_t s) nogil + ccart3_t csphvec2ccart(const csphvec_t sphvec, const sph_t at) nogil + ccart3_t csphvec2ccart_csph(const csphvec_t sphvec, const csph_t at) nogil + csphvec_t ccart2csphvec(const ccart3_t cartvec, const sph_t at) nogil + csph_t sph2csph(sph_t s) nogil + sph_t csph2sph(csph_t s) nogil + csph_t ccart2csph(const ccart3_t cart) nogil + csph_t cart2csph(const cart3_t cart) nogil + ccart3_t csph2ccart(const csph_t sph) nogil + void ccart3_kahaninit(ccart3_t *sum, ccart3_t *compensation) nogil + void csphvec_kahaninit(csphvec_t *sum, csphvec_t *compensation) nogil + void ccart3_kahanadd(ccart3_t *sum, ccart3_t *compensation, const ccart3_t input) nogil + void csphvec_kahanadd(csphvec_t *sum, csphvec_t *compensation, const csphvec_t input) nogil + double csphvec_norm(const csphvec_t a) nogil + double csphvec_reldiff_abstol(const csphvec_t a, const csphvec_t b, double tolerance) nogil + double csphvec_reldiff(const csphvec_t a, const csphvec_t b) nogil + sph_t anycoord2sph(anycoord_point_t p, qpms_coord_system_t t) nogil + cart3_t anycoord2cart3(anycoord_point_t p, qpms_coord_system_t t) nogil + double anycoord_norm(anycoord_point_t p, qpms_coord_system_t t) nogil + pol_t anycoord2pol(anycoord_point_t p, qpms_coord_system_t t) nogil + cart2_t anycoord2cart2(anycoord_point_t p, qpms_coord_system_t t) nogil + double anycoord2cart1(anycoord_point_t p, qpms_coord_system_t t) nogil void qpms_array_coord_transform(void *dest, qpms_coord_system_t tdest, - const void *src, qpms_coord_system_t tsrc, size_t nmemb) + const void *src, qpms_coord_system_t tsrc, size_t nmemb) nogil void anycoord_arr2something(void *dest, qpms_coord_system_t tdest, - const void *src, qpms_coord_system_t tsrc, size_t nmemb) - void cart3_to_double_array(double *a, cart3_t b) - cart3_t cart3_from_double_array(const double *a) - void cart2_to_double_array(double *a, cart2_t b) - cart2_t cart2_from_double_array(const double *a) + const void *src, qpms_coord_system_t tsrc, size_t nmemb) nogil + void cart3_to_double_array(double *a, cart3_t b) nogil + cart3_t cart3_from_double_array(const double *a) nogil + void cart2_to_double_array(double *a, cart2_t b) nogil + cart2_t cart2_from_double_array(const double *a) nogil const cart2_t CART2_ZERO cdef extern from "quaternions.h": - qpms_quat_t qpms_quat_2c_from_4d(qpms_quat4d_t q) - qpms_quat4d_t qpms_quat_4d_from_2c(qpms_quat_t q) - qpms_quat_t qpms_quat_mult(qpms_quat_t p, qpms_quat_t q) - qpms_quat_t qpms_quat_add(qpms_quat_t p, qpms_quat_t q) - qpms_quat_t qpms_quat_rscale(double s, qpms_quat_t q) - qpms_quat_t qpms_quat_conj(qpms_quat_t q) - double qpms_quat_norm(qpms_quat_t q) - double qpms_quat_imnorm(qpms_quat_t q) - qpms_quat_t qpms_quat_normalise(qpms_quat_t q) - qpms_quat_t qpms_quat_log(qpms_quat_t q) - qpms_quat_t qpms_quat_exp(qpms_quat_t q) - qpms_quat_t qpms_quat_pow(qpms_quat_t q, double exponent) + qpms_quat_t qpms_quat_2c_from_4d(qpms_quat4d_t q) nogil + qpms_quat4d_t qpms_quat_4d_from_2c(qpms_quat_t q) nogil + qpms_quat_t qpms_quat_mult(qpms_quat_t p, qpms_quat_t q) nogil + qpms_quat_t qpms_quat_add(qpms_quat_t p, qpms_quat_t q) nogil + qpms_quat_t qpms_quat_rscale(double s, qpms_quat_t q) nogil + qpms_quat_t qpms_quat_conj(qpms_quat_t q) nogil + double qpms_quat_norm(qpms_quat_t q) nogil + double qpms_quat_imnorm(qpms_quat_t q) nogil + qpms_quat_t qpms_quat_normalise(qpms_quat_t q) nogil + qpms_quat_t qpms_quat_log(qpms_quat_t q) nogil + qpms_quat_t qpms_quat_exp(qpms_quat_t q) nogil + qpms_quat_t qpms_quat_pow(qpms_quat_t q, double exponent) nogil cdouble qpms_wignerD_elem(qpms_quat_t q, qpms_l_t l, - qpms_m_t mp, qpms_m_t m) - qpms_irot3_t qpms_irot3_mult(qpms_irot3_t p, qpms_irot3_t q) - qpms_irot3_t qpms_irot3_pow(qpms_irot3_t p, int n) - qpms_quat_t qpms_quat_from_rotvector(cart3_t v) + qpms_m_t mp, qpms_m_t m) nogil + qpms_irot3_t qpms_irot3_mult(qpms_irot3_t p, qpms_irot3_t q) nogil + qpms_irot3_t qpms_irot3_pow(qpms_irot3_t p, int n) nogil + qpms_quat_t qpms_quat_from_rotvector(cart3_t v) nogil cdef extern from "groups.h": struct qpms_finite_group_irrep_t: @@ -625,6 +626,7 @@ cdef extern from "scatsystem.h": size_t *saecv_sizes const qpms_finite_group_t *sym qpms_scatsys_periodic_info_t per + qpms_trans_calculator *c # per[] and other stuff not currently needed in cython void qpms_scatsys_free(qpms_scatsys_t *s) diff --git a/qpms/scatsystem_dbg.c b/qpms/scatsystem_dbg.c new file mode 100644 index 0000000..66db149 --- /dev/null +++ b/qpms/scatsystem_dbg.c @@ -0,0 +1,48 @@ +#include "scatsystem_dbg.h" +#include "translations_dbg.h" +#include "indexing.h" + + +// analogue of qpms_scatsyswk_scattered_field_basis_e() +qpms_errno_t qpms_scatsyswk_test_sswf_basis_e( + complex double *target, ///< Target array of size (2 * sswk->ssw->ss->c->lMax + 1) * sswk->ssw->ss->p_count + const qpms_scatsys_at_omega_k_t *sswk, + qpms_bessel_t btyp, ///< Bessel function kind to use (only QPMS_HANKEL_PLUS is currently supponted). + cart3_t where, ///< A point \f$ \vect r \f$, at which the basis is evaluated. + qpms_ewald_part parts + ) { + QPMS_UNTESTED; + if (btyp != QPMS_HANKEL_PLUS) + QPMS_NOT_IMPLEMENTED("Only scattered field with first kind Hankel functions currently implemented."); + const qpms_scatsys_t *ss = sswk->ssw->ss; + if (ss->lattice_dimension != 2) + QPMS_NOT_IMPLEMENTED("Only 2D-periodic lattices implemented"); + //ccart3_t res = {0,0,0}; + //ccart3_t res_kc = {0,0,0}; // kahan sum compensation + + const size_t particle_nelem = qpms_lMax2nelem_sc(2*ss->c->lMax + 1); + + + for (qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi) { + const cart3_t particle_pos = ss->p[pi].pos; + + const cart3_t origin_cart = {0, 0, 0}; + + QPMS_ASSERT(sswk->k[2] == 0); // At least not implemented now + QPMS_ASSERT(ss->per.lattice_basis[0].z == 0); + QPMS_ASSERT(ss->per.lattice_basis[1].z == 0); + + // Same choices as in qpms_ss_ppair_W32xy; TODO make it more dynamic + const double maxR = sqrt(ss->per.unitcell_volume) * 64; + const double maxK = 2048 * 2 * M_PI / maxR; + + QPMS_ENSURE_SUCCESS(qpms_trans_calculator_test_sswf_e32(ss->c, + target + pi * particle_nelem, NULL, + sswk->eta, sswk->ssw->wavenumber, + cart3xy2cart2(ss->per.lattice_basis[0]), cart3xy2cart2(ss->per.lattice_basis[1]), + cart2_from_double_array(sswk->k), cart3_substract(where, particle_pos) /*CHECKSIGN*/, + maxR, maxK, parts)); + } + + return QPMS_SUCCESS; +} diff --git a/qpms/scatsystem_dbg.h b/qpms/scatsystem_dbg.h new file mode 100644 index 0000000..a39707d --- /dev/null +++ b/qpms/scatsystem_dbg.h @@ -0,0 +1,10 @@ +#include "scatsystem.h" + +qpms_errno_t qpms_scatsyswk_test_sswf_basis_e( + complex double *target, ///< Target array of size sswk->ssw->ss->fecv_size + const qpms_scatsys_at_omega_k_t *sswk, + qpms_bessel_t typ, ///< Bessel function kind to use (only QPMS_HANKEL_PLUS is currently supponted). + cart3_t evalpoint, ///< A point \f$ \vect r \f$, at which the basis is evaluated. + qpms_ewald_part parts + ); +