From 6009de6fa2b7123fc7a5ec61f8c5a6c73f1c88f6 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Marek=20Ne=C4=8Dada?= Date: Sun, 31 May 2020 14:13:56 +0300 Subject: [PATCH] Evaluate scattered electric fields in 2d-periodic system. Former-commit-id: 36386215f9d330a3047cb9a294ccc1de55f2121f --- TODO.md | 11 +++--- qpms/ewald.c | 79 +++++++++++++++++++++++++++++++------------ qpms/qpms_c.pyx | 24 ++++++++++++++ qpms/qpms_cdefs.pxd | 2 ++ qpms/scatsystem.c | 81 ++++++++++++++++++++++++++++++++++++++++++++- qpms/scatsystem.h | 25 ++++++++++++-- qpms/translations.c | 23 ++++++++----- qpms/translations.h | 16 ++++----- 8 files changed, 215 insertions(+), 46 deletions(-) diff --git a/TODO.md b/TODO.md index 12d25df..06631b3 100644 --- a/TODO.md +++ b/TODO.md @@ -1,11 +1,12 @@ -TODO list before public release -=============================== +TODO list before 1.0 release +============================ - Tests! - Docs! -- Cross section calculations. -- Field calculations. -- Complex frequencies, n's, k's. +- Cross section calculations. (Done in some Python scripts.) +- Field calculations. (Partly done, needs more testing.) + * Also test periodic vs. nonperiodic consistence (big finite lattice + absorbing medium vs. infinite lattice + absorbing medium). +- Complex frequencies, n's, k's. (Mostly done.) - Transforming point (meta)generators. - Check whether moble's quaternions and my quaternions give the same results in tmatrices.py diff --git a/qpms/ewald.c b/qpms/ewald.c index 73bdc6c..e39db08 100644 --- a/qpms/ewald.c +++ b/qpms/ewald.c @@ -158,7 +158,7 @@ qpms_ewald3_constants_t *qpms_ewald3_constants_init(const qpms_l_t lMax /*, cons // ----- New generation 2D-in-3D constants ------ // TODO it is not necessary to treat +|m| and -|m| cases separately // N.B. currently, this is only valid for EWALD32_CONSTANTS_AGNOSTIC (NOT CHECKED!) - c->S1_constfacs = malloc(c->nelem_sc * sizeof(complex double *)); + c->S1_constfacs = malloc((1+c->nelem_sc) * sizeof(complex double *)); //determine sizes size_t S1_constfacs_sz = 0; for (qpms_y_t y = 0; y < c->nelem_sc; ++y) { @@ -173,13 +173,14 @@ qpms_ewald3_constants_t *qpms_ewald3_constants_init(const qpms_l_t lMax /*, cons } } } + c->S1_constfacs_base = malloc(S1_constfacs_sz * sizeof(complex double)); size_t S1_constfacs_sz_cumsum = 0; // second count for (qpms_y_t y = 0; y < c->nelem_sc; ++y) { qpms_l_t n; qpms_m_t m; qpms_y2mn_sc_p(y, &m, &n); const complex double yfactor = -2 * ipow(n+1) * M_SQRTPI * factorial((n-m)/2) * factorial((n+m)/2); - c->S1_constfacs[y] = c->s1_constfacs_base + S1_constfacs_sz_cumsum; + c->S1_constfacs[y] = c->S1_constfacs_base + S1_constfacs_sz_cumsum; size_t coeffs_per_y = 0; const qpms_l_t L_M = n - abs(m); for(qpms_l_t j = 0; j <= L_M; ++j) { // outer sum @@ -197,6 +198,7 @@ qpms_ewald3_constants_t *qpms_ewald3_constants_init(const qpms_l_t lMax /*, cons S1_constfacs_sz_cumsum += coeffs_per_y; } QPMS_ASSERT(S1_constfacs_sz_cumsum = S1_constfacs_sz); + c->S1_constfacs[c->nelem_sc] = c->S1_constfacs_base + S1_constfacs_sz; // For easier limit checks // ------ the "z-axis constants" ----- // determine sizes @@ -246,6 +248,8 @@ void qpms_ewald3_constants_free(qpms_ewald3_constants_t *c) { free(c->legendre_minus1); free(c->s1_constfacs); free(c->s1_constfacs_base); + free(c->S1_constfacs); + free(c->S1_constfacs_base); free(c->s1_constfacs_1Dz_base); free(c->s1_constfacs_1Dz); free(c->s1_jMaxes); @@ -347,7 +351,7 @@ int ewald3_21_xy_sigma_long ( double Gamma_pq_err[lMax/2+1]; // CHOOSE POINT BEGIN - // TODO mayby PGen_next_sph is not the best coordinate system choice here + // TODO maybe PGen_next_sph is not the best coordinate system choice here while ((pgen_retdata = PGen_next_sph(pgen_K)).flags & PGEN_NOTDONE) { // BEGIN POINT LOOP cart3_t K_pq_cart; sph_t beta_pq_sph; @@ -407,31 +411,62 @@ int ewald3_21_xy_sigma_long ( // and just fetched for each n, m pair for(qpms_l_t n = 0; n <= lMax; ++n) for(qpms_m_t m = -n; m <= n; ++m) { - if((m+n) % 2 != 0) // odd coefficients are zero. + if((particle_shift.z == 0) && ((m+n) % 2 != 0)) // odd coefficients are zero. continue; const qpms_y_t y = qpms_mn2y_sc(m, n); + size_t constidx = 0; // constants offset const complex double e_imalpha_pq = cexp(I*m*arg_pq); - complex double jsum, jsum_c; ckahaninit(&jsum, &jsum_c); - double jsum_err, jsum_err_c; kahaninit(&jsum_err, &jsum_err_c); // TODO do I really need to kahan sum errors? - assert((n-abs(m))/2 == c->s1_jMaxes[y]); - for(qpms_l_t j = 0; j <= c->s1_jMaxes[y]/*(n-abs(m))/2*/; ++j) { // FIXME legendre0[gsl_sf_legendre_array_index(n,abs(m))] * min1pow_m_neg(m) // This line can actually go outside j-loop - * cpow(gamma_pq, 2*j-1) // * Gamma_pq[j] bellow (GGG) after error computation - * c->s1_constfacs[y][j]; - if(err) { - // FIXME include also other errors than Gamma_pq's relative error - kahanadd(&jsum_err, &jsum_err_c, Gamma_pq_err[j] * cabs(summand)); + complex double jsum, jsum_c; ckahaninit(&jsum, &jsum_c); + double jsum_err, jsum_err_c; kahaninit(&jsum_err, &jsum_err_c); // TODO do I really need to kahan sum errors? + if (particle_shift.z == 0) { // TODO remove when the general case is stable and tested + assert((n-abs(m))/2 == c->s1_jMaxes[y]); + for(qpms_l_t j = 0; j <= c->s1_jMaxes[y]/*(n-abs(m))/2*/; ++j) { // FIXME legendre0[gsl_sf_legendre_array_index(n,abs(m))] * min1pow_m_neg(m) // This line can actually go outside j-loop + * cpow(gamma_pq, 2*j-1) // * Gamma_pq[j] bellow (GGG) after error computation + * c->s1_constfacs[y][j]; + if(err) { + // FIXME include also other errors than Gamma_pq's relative error + kahanadd(&jsum_err, &jsum_err_c, Gamma_pq_err[j] * cabs(summand)); + } + summand *= Gamma_pq[j]; // GGG + ckahanadd(&jsum, &jsum_c, summand); } - summand *= Gamma_pq[j]; // GGG - ckahanadd(&jsum, &jsum_c, summand); - } - jsum *= phasefac * factor1d; // PFC - ckahanadd(target + y, target_c + y, jsum); + jsum *= phasefac * factor1d; // PFC + ckahanadd(target + y, target_c + y, jsum); #ifdef EWALD_AUTO_CUTOFF - kahanadd(&lsum, &lsum_c, cabs(jsum)); + kahanadd(&lsum, &lsum_c, cabs(jsum)); #endif - if(err) kahanadd(err + y, err_c + y, jsum_err); + if(err) kahanadd(err + y, err_c + y, jsum_err); + } else { // particle_shift.z != 0 + const qpms_l_t L_M = n - abs(m); + for(qpms_l_t j = 0; j <= L_M; ++j) { // outer sum + complex double ssum, ssum_c; ckahaninit(&ssum, &ssum_c); + // TODO errors of ssum + // inner sum: j <= s <= min(2*j, n - |m|), s has the same parity as n - |m| + for(qpms_l_t s = j + (L_M - j) % 2; + (s <= 2 * j) && (s <= L_M); + s += 2) { + complex double ssummand = c->S1_constfacs[y][constidx] + * cpow(-k * particle_shift.z, 2*j - s) * cpow_0lim_zi(rbeta_pq / k, n - s); + ckahanadd(&ssum, &ssum_c, ssummand); + ++constidx; + } + const complex double jfactor = e_imalpha_pq * Gamma_pq[j] * cpow(gamma_pq, 2*j - 1); + if (err) { // FIXME include also other sources of error than Gamma_pq's relative error + double jfactor_err = Gamma_pq_err[j] * pow(cabs(gamma_pq), 2*j - 1); + kahanadd(&jsum_err, &jsum_err_c, jfactor_err * ssum); + } + complex double jsummand = jfactor * ssum; + ckahanadd(&jsum, &jsum_c, jsummand); + } + jsum *= phasefac; // factor1d not here, off-axis sums not implemented/allowed. + ckahanadd(target + y, target_c + y, jsum); +#ifdef EWALD_AUTO_CUTOFF + kahanadd(&lsum, &lsum_c, cabs(jsum)); +#endif + if(err) kahanadd(err + y, err_c + y, jsum_err); + } } #ifndef NDEBUG rbeta_pq_prev = rbeta_pq; diff --git a/qpms/qpms_c.pyx b/qpms/qpms_c.pyx index 2d3a01e..3e749bc 100644 --- a/qpms/qpms_c.pyx +++ b/qpms/qpms_c.pyx @@ -970,6 +970,30 @@ cdef class _ScatteringSystemAtOmegaK: return self.sswk.eta def __set__(self, double eta): self.sswk.eta = eta + + def scattered_E(self, scatcoeffvector_full, evalpos, btyp=QPMS_HANKEL_PLUS): # TODO DOC!!! + if(btyp != QPMS_HANKEL_PLUS): + raise NotImplementedError("Only first kind Bessel function-based fields are supported") + 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 np.ndarray[double,ndim=2] evalpos_a = evalpos.reshape(-1,3) + cdef np.ndarray[dtype=complex, ndim=1] scv = np.array(scatcoeffvector_full, copy=False) + cdef cdouble[::1] scv_view = scv + cdef np.ndarray[complex, ndim=2] results = np.empty((evalpos_a.shape[0],3), dtype=complex) + cdef ccart3_t res + cdef cart3_t pos + cdef size_t i + for i in range(evalpos_a.shape[0]): + pos.x = evalpos_a[i,0] + pos.y = evalpos_a[i,1] + pos.z = evalpos_a[i,2] + res = qpms_scatsyswk_scattered_E(&self.sswk, btyp_c, &scv_view[0], pos) + results[i,0] = res.x + results[i,1] = res.y + results[i,2] = res.z + return results.reshape(evalpos.shape) cdef class _ScatteringSystemAtOmega: ''' diff --git a/qpms/qpms_cdefs.pxd b/qpms/qpms_cdefs.pxd index f9e44ee..c0cfd6b 100644 --- a/qpms/qpms_cdefs.pxd +++ b/qpms/qpms_cdefs.pxd @@ -703,6 +703,8 @@ cdef extern from "scatsystem.h": const cdouble *f_excitation_vector_full, cart3_t where) 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) + ccart3_t qpms_scatsyswk_scattered_E(const qpms_scatsys_at_omega_k_t *sswk, qpms_bessel_t btyp, + const cdouble *f_excitation_vector_full, cart3_t where) double qpms_ss_adjusted_eta(const qpms_scatsys_t *ss, cdouble wavenumber, const double *wavevector); diff --git a/qpms/scatsystem.c b/qpms/scatsystem.c index c9551f2..7868487 100644 --- a/qpms/scatsystem.c +++ b/qpms/scatsystem.c @@ -1232,7 +1232,7 @@ static inline int qpms_ss_ppair_W32xy(const qpms_scatsys_t *ss, eta, wavenumber, cart3xy2cart2(ss->per.lattice_basis[0]), cart3xy2cart2(ss->per.lattice_basis[1]), kvector, - cart2_substract(cart3xy2cart2(ss->p[pdest].pos), cart3xy2cart2(ss->p[psrc].pos)), + cart3_substract(ss->p[pdest].pos, ss->p[psrc].pos), maxR, maxK, parts); } @@ -2039,6 +2039,7 @@ 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) { + qpms_ss_ensure_nonperiodic_a(ssw->ss, "qpms_scatsyswk_scattered_E()"); return qpms_scatsys_scattered_E(ssw->ss, btyp, ssw->wavenumber, cvf, where); } @@ -2051,6 +2052,7 @@ ccart3_t qpms_scatsys_scattered_E__alt(const qpms_scatsys_t *ss, const cart3_t where ) { QPMS_UNTESTED; + qpms_ss_ensure_nonperiodic(ss); ccart3_t res = {0,0,0}; ccart3_t res_kc = {0,0,0}; // kahan sum compensation @@ -2108,6 +2110,83 @@ ccart3_t qpms_scatsysw_scattered_E__alt(const qpms_scatsys_at_omega_t *ssw, cvf, where); } +// For periodic lattices, we use directly the "alternative" implementation, +// using translation operator and regular dipole waves at zero +ccart3_t qpms_scatsyswk_scattered_E(const qpms_scatsys_at_omega_k_t *sswk, + qpms_bessel_t btyp, + const complex double *cvf, + const cart3_t where + ) { + 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 + + static const int dipspecn = 3; // We have three basis vectors + // bspec containing only electric dipoles + const qpms_vswf_set_spec_t dipspec = { + .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, + .capacity=0, + .norm = ss->c->normalisation, + }; + + 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[dipspecn]; + QPMS_ENSURE_SUCCESS(qpms_uvswf_fill(regdipoles_0_sph, &dipspec, + sph2csph(origin_sph), QPMS_BESSEL_REGULAR)); + for(int i = 0; i < dipspecn; ++i) + regdipoles_0[i] = csphvec2ccart(regdipoles_0_sph[i], origin_sph); + } + + complex double *s; // Translation matrix + QPMS_CRASHING_MALLOC(s, ss->max_bspecn * sizeof(*s) * dipspec.n); + + for (qpms_ss_pi_t pi = 0; pi < ss->p_count; ++pi) { + const qpms_vswf_set_spec_t *bspec = qpms_ss_bspec_pi(ss, pi); + const cart3_t particle_pos = ss->p[pi].pos; + const complex double *particle_cv = cvf + ss->fecv_pstarts[pi]; + + 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_get_trans_array_e32( + ss->c, s, NULL, + &dipspec, 1, bspec, dipspecn, + 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)); + + for(size_t i = 0; i < bspec->n; ++i) + 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); + } + } + free(s); + return res; +} + #if 0 ccart3_t qpms_scatsys_scattered_E_irrep(const qpms_scatsys_t *ss, qpms_iri_t iri, const complex double *cvr, cart3_t where) { diff --git a/qpms/scatsystem.h b/qpms/scatsystem.h index 4e99111..7325a6e 100644 --- a/qpms/scatsystem.h +++ b/qpms/scatsystem.h @@ -708,7 +708,9 @@ complex double *qpms_scatsys_incident_field_vector_irrep_packed( * * \see qpms_scatsysw_scattered_E() * - * Not yet implemented for periodic systems. + * \see qpms_scatsyswk_scattered_E() for periodic systems. + * + * */ ccart3_t qpms_scatsys_scattered_E( const qpms_scatsys_t *ss, @@ -727,7 +729,7 @@ ccart3_t qpms_scatsys_scattered_E( * * \see qpms_scatsys_scattered_E() * - * Not yet implemented for periodic systems. + * \see qpms_scatsyswk_scattered_E() for periodic systems. */ ccart3_t qpms_scatsysw_scattered_E( const qpms_scatsys_at_omega_t *ssw, @@ -769,6 +771,25 @@ ccart3_t qpms_scatsysw_scattered_E__alt( cart3_t evalpoint ///< A point \f$ \vect r \f$, at which the field is evaluated. ); + +/// Evaluates scattered electric field at a point, given a full vector of scattered field coefficients. (Periodic system.) +/** + * This function evaluates the field \f$ \vect E (\vect r ) \f$, with any + * given vector of the excitation coefficients \f$ \wckcout \f$. + * + * \return Complex electric field at the point defined by \a evalpoint. + * + * \bug Currently implemented only for btyp == QPMS_HANKEL_PLUS. + * + * \see qpms_scatsys_scattered_E(), qpms_scatsysw_scattered_E() for finite systems. + */ +ccart3_t qpms_scatsyswk_scattered_E( + const qpms_scatsys_at_omega_k_t *sswk, + qpms_bessel_t typ, ///< Bessel function kind to use (for scattered fields, use QPMS_HANKEL_PLUS). + const complex double *scatcoeff_full, ///< Full vector of the scattered field coefficients \f$ \wckcout \f$. + cart3_t evalpoint ///< A point \f$ \vect r \f$, at which the field is evaluated. + ); + /// Adjusted Ewadl parameter to avoid high-frequency breakdown. // TODO DOC double qpms_ss_adjusted_eta(const qpms_scatsys_t *ss, complex double wavenumber, const double wavevector[3]); diff --git a/qpms/translations.c b/qpms/translations.c index b175ece..8e4b3a9 100644 --- a/qpms/translations.c +++ b/qpms/translations.c @@ -730,7 +730,7 @@ qpms_errno_t qpms_trans_calculator_get_trans_array_e32_e(const qpms_trans_calcul const double eta, const complex double k, cart2_t b1, cart2_t b2, const cart2_t beta, - const cart2_t particle_shift, + const cart3_t particle_shift, double maxR, double maxK, const qpms_ewald_part parts ) @@ -784,7 +784,7 @@ qpms_errno_t qpms_trans_calculator_get_trans_array_e32(const qpms_trans_calculat const double eta, const complex double k, cart2_t b1, cart2_t b2, const cart2_t beta, - const cart2_t particle_shift, + const cart3_t particle_shift, double maxR, double maxK ) { @@ -931,7 +931,7 @@ int qpms_trans_calculator_get_AB_arrays_e32_e(const qpms_trans_calculator *c, const double eta, const complex double k, const cart2_t b1, const cart2_t b2, const cart2_t beta, - const cart2_t particle_shift, + const cart3_t particle_shift, double maxR, double maxK, const qpms_ewald_part parts ) @@ -940,7 +940,7 @@ int qpms_trans_calculator_get_AB_arrays_e32_e(const qpms_trans_calculator *c, const qpms_y_t nelem2_sc = qpms_lMax2nelem_sc(c->e3c->lMax); //const qpms_y_t nelem = qpms_lMax2nelem(c->lMax); const bool doerr = Aerr || Berr; - const bool do_sigma0 = ((particle_shift.x == 0) && (particle_shift.y == 0)); // FIXME ignoring the case where particle_shift equals to lattice vector + const bool do_sigma0 = ((particle_shift.x == 0) && (particle_shift.y == 0) && (particle_shift.z == 0)); // FIXME ignoring the case where particle_shift equals to lattice vector complex double *sigmas_short = malloc(sizeof(complex double)*nelem2_sc); complex double *sigmas_long = malloc(sizeof(complex double)*nelem2_sc); @@ -972,7 +972,7 @@ int qpms_trans_calculator_get_AB_arrays_e32_e(const qpms_trans_calculator *c, #else false, #endif - cart22cart3xy(beta), cart22cart3xy(particle_shift))); + cart22cart3xy(beta), particle_shift)); if(Kgen.stateData) // PGen not consumed entirely (converged earlier) PGen_destroy(&Kgen); } @@ -980,11 +980,18 @@ int qpms_trans_calculator_get_AB_arrays_e32_e(const qpms_trans_calculator *c, if (parts & QPMS_EWALD_SHORT_RANGE) { PGen Rgen = PGen_xyWeb_new(b1, b2, BASIS_RTOL, #ifdef GEN_RSHIFTEDPOINTS - cart2_scale(-1 /*CHECKSIGN*/, particle_shift), + cart2_scale(-1 /*CHECKSIGN*/, cart3xy2cart2(particle_shift)), #else CART2_ZERO, #endif 0, !do_sigma0, maxR, false); +#ifdef GEN_RSHIFTEDPOINTS // rather ugly hacks, LPTODO cleanup + if (particle_shift.z != 0) { + const cart3_t zshift = {0, 0, -particle_shift.z /*CHECKSIGN*/}; + Rgen = Pgen_shifted_new(Rgen, zshift); + } +#endif + QPMS_ENSURE_SUCCESS(ewald3_sigma_short(sigmas_short, serr_short, c->e3c, eta, k, LAT_2D_IN_3D_XYONLY, &Rgen, @@ -993,7 +1000,7 @@ int qpms_trans_calculator_get_AB_arrays_e32_e(const qpms_trans_calculator *c, #else false, #endif - cart22cart3xy(beta), cart22cart3xy(particle_shift))); + cart22cart3xy(beta), particle_shift)); if(Rgen.stateData) // PGen not consumed entirely (converged earlier) PGen_destroy(&Rgen); @@ -1078,7 +1085,7 @@ int qpms_trans_calculator_get_AB_arrays_e32(const qpms_trans_calculator *c, const double eta, const complex double k, const cart2_t b1, const cart2_t b2, const cart2_t beta, - const cart2_t particle_shift, + const cart3_t particle_shift, double maxR, double maxK) { return qpms_trans_calculator_get_AB_arrays_e32_e( diff --git a/qpms/translations.h b/qpms/translations.h index 7d1785a..008ff04 100644 --- a/qpms/translations.h +++ b/qpms/translations.h @@ -159,10 +159,10 @@ int qpms_trans_calculator_get_AB_arrays_e32(const qpms_trans_calculator *c, complex double *Adest, double *Aerr, complex double *Bdest, double *Berr, const ptrdiff_t deststride, const ptrdiff_t srcstride, - const double eta, const complex double k, + const double eta, const complex double wavenumber, cart2_t b1, cart2_t b2, const cart2_t beta, - const cart2_t particle_shift, + const cart3_t particle_shift, double maxR, double maxK ); @@ -170,10 +170,10 @@ int qpms_trans_calculator_get_AB_arrays_e32_e(const qpms_trans_calculator *c, complex double *Adest, double *Aerr, complex double *Bdest, double *Berr, const ptrdiff_t deststride, const ptrdiff_t srcstride, - const double eta, const complex double k, + const double eta, const complex double wavenumber, cart2_t b1, cart2_t b2, const cart2_t beta, - const cart2_t particle_shift, + const cart3_t particle_shift, double maxR, double maxK, qpms_ewald_part parts ); @@ -185,10 +185,10 @@ qpms_errno_t qpms_trans_calculator_get_trans_array_e32(const qpms_trans_calculat const qpms_vswf_set_spec_t *destspec, size_t deststride, /// Must be srcspec->lMax <= c-> lMax && srcspec->norm == c->norm. const qpms_vswf_set_spec_t *srcspec, size_t srcstride, - const double eta, const complex double k, + const double eta, const complex double wavenumber, cart2_t b1, cart2_t b2, const cart2_t beta, - const cart2_t particle_shift, + const cart3_t particle_shift, double maxR, double maxK ); @@ -198,10 +198,10 @@ qpms_errno_t qpms_trans_calculator_get_trans_array_e32_e(const qpms_trans_calcul const qpms_vswf_set_spec_t *destspec, size_t deststride, /// Must be srcspec->lMax <= c-> lMax && srcspec->norm == c->norm. const qpms_vswf_set_spec_t *srcspec, size_t srcstride, - const double eta, const complex double k, + const double eta, const complex double wavenumber, cart2_t b1, cart2_t b2, const cart2_t beta, - const cart2_t particle_shift, + const cart3_t particle_shift, double maxR, double maxK, qpms_ewald_part parts );