Evaluate scattered electric fields in 2d-periodic system.

Former-commit-id: 36386215f9d330a3047cb9a294ccc1de55f2121f

TODO.md

@@ -1,11 +1,12 @@
-TODO list before public release
+TODO list before 1.0 release
-===============================
+============================
 
 - Tests!
 - Docs!
-- Cross section calculations.
+- Cross section calculations. (Done in some Python scripts.)
-- Field calculations.
+- Field calculations. (Partly done, needs more testing.)
-- Complex frequencies, n's, k's.
+  * 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

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);
+          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?
+          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]);
+        if (particle_shift.z == 0) { // TODO remove when the general case is stable and tested
-        for(qpms_l_t j = 0; j <= c->s1_jMaxes[y]/*(n-abs(m))/2*/; ++j) { // FIXME </<= ?
+          assert((n-abs(m))/2 == c->s1_jMaxes[y]);
-          complex double summand = cpow_0lim_zi(rbeta_pq/k, n-2*j)
+          for(qpms_l_t j = 0; j <= c->s1_jMaxes[y]/*(n-abs(m))/2*/; ++j) { // FIXME </<= ?
-            * e_imalpha_pq  * c->legendre0[gsl_sf_legendre_array_index(n,abs(m))] * min1pow_m_neg(m) // This line can actually go outside j-loop
+            complex double summand = cpow_0lim_zi(rbeta_pq/k, n-2*j)
-            * cpow(gamma_pq, 2*j-1) // * Gamma_pq[j] bellow (GGG) after error computation
+              * e_imalpha_pq  * c->legendre0[gsl_sf_legendre_array_index(n,abs(m))] * min1pow_m_neg(m) // This line can actually go outside j-loop
-            * c->s1_constfacs[y][j];
+              * cpow(gamma_pq, 2*j-1) // * Gamma_pq[j] bellow (GGG) after error computation
-          if(err) {
+              * c->s1_constfacs[y][j];
-            // FIXME include also other errors than Gamma_pq's relative error
+            if(err) {
-             kahanadd(&jsum_err, &jsum_err_c, Gamma_pq_err[j] * cabs(summand));
+              // 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
+          jsum *= phasefac * factor1d; // PFC
-          ckahanadd(&jsum, &jsum_c, summand);
+          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;

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:
     '''

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);
 
 

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) {

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]);

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(

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
 		);