oldtests/ewaldshift3g_vargeom.c

   1 // c99 -o ewaldshift3g_vargeom -ggdb -Wall -I ../ ewaldshift3g_vargeom.c ../qpms/ewald.c ../qpms/ewaldsf.c  ../qpms/lattices2d.c ../qpms/latticegens.c -lgsl -lm -lblas
   2
   3 // implementation of the [LT(4.16)] test
   4 #include <math.h>
   5 #define M_SQRTPI 1.7724538509055160272981674833411452
   6 #define M_SQRT3 1.7320508075688772935274463415058724
   7 #include <qpms/ewald.h>
   8 #include <qpms/tiny_inlines.h>
   9 #include <qpms/indexing.h>
  10 #include <stdlib.h>
  11 #include <stdio.h>
  12 #include <float.h>
  13 #include <gsl/gsl_sf_legendre.h>
  14 typedef struct ewaldtest2d_params {
  15   qpms_l_t lMax;
  16   point2d b1, b2;
  17   point2d beta;
  18   point2d particle_shift;
  19   double k;
  20   //double a;
  21   double eta;
  22   double maxR;
  23   double maxK;
  24   double csphase;
  25 } ewaldtest2d_params;
  26
  27 typedef struct ewaldtest2d_results {
  28   ewaldtest2d_params p;
  29   complex double *sigmas_short,
  30           *sigmas_long,
  31           sigma0,
  32           *sigmas_total;
  33   double *err_sigmas_short,
  34     *err_sigmas_long,
  35     err_sigma0,
  36     *err_sigmas_total;
  37   complex double *regsigmas_416;
  38 } ewaldtest2d_results;
  39
  40
  41 /*
  42 const double a = 582e-9;
  43 const double inv_a = 4*M_PI/a/M_SQRT3;
  44 const double Klen = 4*M_PI/a/3;
  45 */
  46
  47 #define AA (582.e-9)
  48 #define INV_A (4*M_PI/AA/M_SQRT3)
  49 #define KLEN (4*M_PI/AA/3)
  50
  51 ewaldtest2d_params paramslist[] = {
  52 // lMax, b1, b2, beta, shift, k, eta, maxR, maxK, csphase
  53  { 2, {1,0}, {0,1}, {2.7, 1}, {0.5,0.1325}, 2.3, 0.5, 20, 160, 1.},
  54  { 2, {1,0}, {0,1}, {2.7, 1}, {0.5,0.1325}, 2.3, 1.5, 20, 160, 1.},
  55  { 2, {1,0}, {0,1}, {2.7, 1}, {0.5,0.1325}, 2.3, 2.5, 20, 160, 1.},
  56  { 2, {1,0}, {0,1}, {2.7, 1}, {0.5,0.1325}, 2.3, 3.5, 20, 160, 1.},
  57
  58  { 2, {1,0}, {0,1}, {1.7, 1}, {0.5,0.1325}, 2.3, 0.5, 20, 160, 1.},
  59  { 2, {1,0}, {0,1}, {1.7, 1}, {0.5,0.1325}, 2.3, 1.5, 20, 160, 1.},
  60  { 2, {1,0}, {0,1}, {1.7, 1}, {0.5,0.1325}, 2.3, 2.5, 20, 160, 1.},
  61  { 2, {1,0}, {0,1}, {1.7, 1}, {0.5,0.1325}, 2.3, 3.5, 20, 160, 1.},
  62
  63  //{ 3, (AA,0}, {0,AA}, {0.3*KLEN,KLEN}, {0,0}, 2.62 * 4 * M_PI/3/AA, 0.5 / AA, 20*AA, 160/AA, 1.},
  64  { 3, {AA,0}, {0,AA}, {0.3*KLEN,KLEN}, {0,0}, 2.62 * 4 * M_PI/3/AA, 2.5 / AA, 20*AA, 160/AA, 1.},
  65  { 3, {AA,0}, {0,AA}, {0.3*KLEN,KLEN}, {0,0}, 2.62 * 4 * M_PI/3/AA, 4.5 / AA, 20*AA, 160/AA, 1.},
  66  { 3, {AA,0}, {0,AA}, {0.3*KLEN,KLEN}, {0,0}, 2.62 * 4 * M_PI/3/AA, 6.5 / AA, 20*AA, 160/AA, 1.},
  67  { 3, {AA,0}, {0,AA}, {0.3*KLEN,KLEN}, {0,0}, 2.62 * 4 * M_PI/3/AA, 8.5 / AA, 20*AA, 160/AA, 1.},
  68
  69  { 3, {AA,.1*AA}, {0,AA}, {0.3*KLEN,KLEN}, {0,0}, 2.62 * 4 * M_PI/3/AA, 2.5 / AA, 20*AA, 160/AA, 1.},
  70  { 3, {AA,.1*AA}, {0,AA}, {0.3*KLEN,KLEN}, {0,0}, 2.62 * 4 * M_PI/3/AA, 4.5 / AA, 20*AA, 160/AA, 1.},
  71  { 3, {AA,.1*AA}, {0,AA}, {0.3*KLEN,KLEN}, {0,0}, 2.62 * 4 * M_PI/3/AA, 6.5 / AA, 20*AA, 160/AA, 1.},
  72  { 3, {AA,.1*AA}, {0,AA}, {0.3*KLEN,KLEN}, {0,0}, 2.62 * 4 * M_PI/3/AA, 8.5 / AA, 20*AA, 160/AA, 1.},
  73
  74  { 3, {AA,.1*AA}, {0,AA}, {0.3*KLEN,KLEN}, {.1*AA,.03*AA}, 2.62 * 4 * M_PI/3/AA, 2.5 / AA, 20*AA, 160/AA, 1.},
  75  { 3, {AA,.1*AA}, {0,AA}, {0.3*KLEN,KLEN}, {.1*AA,.03*AA}, 2.62 * 4 * M_PI/3/AA, 4.5 / AA, 20*AA, 160/AA, 1.},
  76  { 3, {AA,.1*AA}, {0,AA}, {0.3*KLEN,KLEN}, {.1*AA,.03*AA}, 2.62 * 4 * M_PI/3/AA, 6.5 / AA, 20*AA, 160/AA, 1.},
  77  { 3, {AA,.1*AA}, {0,AA}, {0.3*KLEN,KLEN}, {.1*AA,.03*AA}, 2.62 * 4 * M_PI/3/AA, 8.5 / AA, 20*AA, 160/AA, 1.},
  78
  79
  80
  81
  82 #if 0
  83 //
  84   { 3, {0,4198609.6394310603}, {0,0}, 11255786.828366444, 9.9766126515967311e-07, 29088820.866572164, 20*9.9766126515967311e-07, 20*7272205.21664304, 1., TRIANGULAR_VERTICAL},
  85   { 3, {0,4198609.6394310603}, {0,0}, 11255786.828366444, 9.9766126515967311e-07, 0.18*29088820.866572164, 20*9.9766126515967311e-07, 20*7272205.21664304, 1., TRIANGULAR_VERTICAL},
  86   { 3, {0,4198609.6394310603}, {0,0}, 11255786.828366444, 9.9766126515967311e-07, 0.13*29088820.866572164, 20*9.9766126515967311e-07, 20*7272205.21664304, 1., TRIANGULAR_VERTICAL},
  87   { 3, {0,4198609.6394310603}, {0,0}, 11255786.828366444, 9.9766126515967311e-07, 0.07*29088820.866572164, 20*9.9766126515967311e-07, 20*7272205.21664304, 1., TRIANGULAR_VERTICAL},
  88   { 3, {0,4198609.6394310603}, {0,0}, 11255786.828366444, 9.9766126515967311e-07, 0.03*29088820.866572164, 20*9.9766126515967311e-07, 20*7272205.21664304, 1., TRIANGULAR_VERTICAL},
  89
  90 //  { 3, {0,KLEN}, {0,0}, 2.62 * 4 * M_PI/3/AA, AA, 0.5 / AA, 20*AA, 160/AA, 1., TRIANGULAR_VERTICAL},
  91   { 3, {0,KLEN}, {0,0}, 2.62 * 4 * M_PI/3/AA, AA, 2.5 / AA, 20*AA, 160/AA, 1., TRIANGULAR_VERTICAL},
  92   { 3, {0,KLEN}, {0,0}, 2.62 * 4 * M_PI/3/AA, AA, 4.5 / AA, 20*AA, 160/AA, 1., TRIANGULAR_VERTICAL},
  93   { 3, {0,KLEN}, {0,0}, 2.62 * 4 * M_PI/3/AA, AA, 6.5 / AA, 20*AA, 160/AA, 1., TRIANGULAR_VERTICAL},
  94   { 3, {0,KLEN}, {0,0}, 2.62 * 4 * M_PI/3/AA, AA, 8.5 / AA, 20*AA, 160/AA, 1., TRIANGULAR_VERTICAL},
  95 /*
  96   { 3, {0,Klen}, {0,0}, 2.62 * 4 * M_PI/3/a, a, 0.5 / a, 20*a, 2*M_PI*160/a, 1., TRIANGULAR_VERTICAL},
  97   { 3, {0,Klen}, {0,0}, 2.62 * 4 * M_PI/3/a, a, 2.5 / a, 20*a, 2*M_PI*160/a, 1., TRIANGULAR_VERTICAL},
  98   { 3, {0,Klen}, {0,0}, 2.62 * 4 * M_PI/3/a, a, 4.5 / a, 20*a, 2*M_PI*160/a, 1., TRIANGULAR_VERTICAL},
  99   { 3, {0,Klen}, {0,0}, 2.62 * 4 * M_PI/3/a, a, 6.5 / a, 20*a, 2*M_PI*160/a, 1., TRIANGULAR_VERTICAL},
 100   { 3, {0,Klen}, {0,0}, 2.62 * 4 * M_PI/3/a, a, 8.5 / a, 20*a, 2*M_PI*160/a, 1., TRIANGULAR_VERTICAL},
 101 */
 102
 103
 104   { 2, {1.1, 2.1}, {0.5,0.1325}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 105   { 2, {1.1, 2.1}, {0.5,0.1325}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 106   { 2, {1.1, 2.1}, {0.5,0.1325}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 107   { 2, {1.1, 2.1}, {0.5,0.1325}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 108 /*
 109   { 2, {0, 3.1}, {0.5,0}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 110   { 2, {0, 3.1}, {0.5,0}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 111   { 2, {0, 3.1}, {0.5,0}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 112   { 2, {0, 3.1}, {0.5,0}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 113
 114   { 2, {0, 1.1}, {0.5,0}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 115   { 2, {0, 1.1}, {0.5,0}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 116   { 2, {0, 1.1}, {0.5,0}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 117   { 2, {0, 1.1}, {0.5,0}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 118
 119   { 2, {3.1,0}, {0,0.5}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 120   { 2, {3.1,0}, {0,0.5}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 121   { 2, {3.1,0}, {0,0.5}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 122   { 2, {3.1,0}, {0,0.5}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 123
 124   { 2, {1.1,0}, {0,0.5}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 125   { 2, {1.1,0}, {0,0.5}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 126   { 2, {1.1,0}, {0,0.5}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 127   { 2, {1.1,0}, {0,0.5}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 128
 129   { 2, {3.1,0}, {0,0.5}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 130   { 2, {3.1,0}, {0,0.5}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 131   { 2, {3.1,0}, {0,0.5}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 132   { 2, {3.1,0}, {0,0.5}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 133 */
 134   { 2, {3.1*0.5,-3.1*0.8}, {0.8,0.5}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 135   { 2, {3.1*0.5,-3.1*0.8}, {0.8,0.5}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 136   { 2, {3.1*0.5,-3.1*0.8}, {0.8,0.5}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 137   { 2, {3.1*0.5,-3.1*0.8}, {0.8,0.5}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 138
 139   { 2, {1.1*0.5,-1.1*0.8}, {0.8,0.5}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 140   { 2, {1.1*0.5,-1.1*0.8}, {0.8,0.5}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 141   { 2, {1.1*0.5,-1.1*0.8}, {0.8,0.5}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 142   { 2, {1.1*0.5,-1.1*0.8}, {0.8,0.5}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 143
 144   // Poloviční posun oproti přodchozímu
 145   { 2, {3.1*0.5,-3.1*0.8}, {0.4,0.25}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 146   { 2, {3.1*0.5,-3.1*0.8}, {0.4,0.25}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 147   { 2, {3.1*0.5,-3.1*0.8}, {0.4,0.25}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 148   { 2, {3.1*0.5,-3.1*0.8}, {0.4,0.25}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 149
 150   { 2, {1.1*0.5,-1.1*0.8}, {0.4,0.25}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 151   { 2, {1.1*0.5,-1.1*0.8}, {0.4,0.25}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 152   { 2, {1.1*0.5,-1.1*0.8}, {0.4,0.25}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 153   { 2, {1.1*0.5,-1.1*0.8}, {0.4,0.25}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 154
 155   // miniposun
 156   { 3, {3.1*0.5,-3.1*0.8}, {0.004,0.0025}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 157   { 3, {3.1*0.5,-3.1*0.8}, {0.004,0.0025}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 158   { 3, {3.1*0.5,-3.1*0.8}, {0.004,0.0025}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 159   { 3, {3.1*0.5,-3.1*0.8}, {0.004,0.0025}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 160
 161   { 3, {1.1*0.5,-1.1*0.8}, {0.004,0.0025}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 162   { 3, {1.1*0.5,-1.1*0.8}, {0.004,0.0025}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 163   { 3, {1.1*0.5,-1.1*0.8}, {0.004,0.0025}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 164   { 3, {1.1*0.5,-1.1*0.8}, {0.004,0.0025}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 165
 166   { 3, {3.1*0.5,-3.1*0.8}, {-0.004,-0.0025}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 167   { 3, {3.1*0.5,-3.1*0.8}, {-0.004,-0.0025}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 168   { 3, {3.1*0.5,-3.1*0.8}, {-0.004,-0.0025}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 169   { 3, {3.1*0.5,-3.1*0.8}, {-0.004,-0.0025}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 170
 171   { 3, {1.1*0.5,-1.1*0.8}, {-0.004,-0.0025}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 172   { 3, {1.1*0.5,-1.1*0.8}, {-0.004,-0.0025}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 173   { 3, {1.1*0.5,-1.1*0.8}, {-0.004,-0.0025}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 174   { 3, {1.1*0.5,-1.1*0.8}, {-0.004,-0.0025}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 175
 176
 177
 178
 179 /*
 180   { 2, {0, 3.1}, {0,0.5}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 181   { 2, {0, 3.1}, {0,0.5}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 182   { 2, {0, 3.1}, {0,0.5}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 183   { 2, {0, 3.1}, {0,0.5}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
 184 */
 185
 186
 187 #endif
 188
 189 // end:
 190 //  { 0,  {0, 0}, 0, 0, 0, 0, 0, 0, 0}
 191 };
 192
 193 void ewaldtest2d_results_free(ewaldtest2d_results *r) {
 194   free(r->sigmas_short);
 195   free(r->sigmas_long);
 196   free(r->sigmas_total);
 197   free(r->err_sigmas_long);
 198   free(r->err_sigmas_total);
 199   free(r->err_sigmas_short);
 200   free(r->regsigmas_416);
 201   free(r);
 202 }
 203
 204 static inline double san(double x) {
 205   return fabs(x) < 1e-13 ? 0 : x;
 206 }
 207
 208 ewaldtest2d_results *ewaldtest2d(const ewaldtest2d_params p);
 209
 210 int main() {
 211   gsl_set_error_handler(IgnoreUnderflowsGSLErrorHandler);
 212   for (size_t i = 0; i < sizeof(paramslist)/sizeof(ewaldtest2d_params); ++i) {
 213     ewaldtest2d_params p = paramslist[i];
 214     ewaldtest2d_results *r = ewaldtest2d(p);
 215     // TODO print per-test header here
 216     printf("===============================\n");
 217     printf("b1 = (%g, %g), b2 = (%g, %g)," /* "K1 = (%g, %g), K2 = (%g, %g),"*/ " Kmax = %g, Rmax = %g, lMax = %d, eta = %g, k = %g, beta = (%g,%g), ps = (%g,%g), csphase = %g\n",
 218         p.b1.x, p.b1.y, p.b2.x, p.b2.y,/*TODO K1, K2*/ p.maxK, p.maxR, p.lMax, p.eta, p.k, p.beta.x, p.beta.y, p.particle_shift.x, p.particle_shift.y, p.csphase);
 219     printf("sigma0: %.16g%+.16gj\n", creal(r->sigma0), cimag(r->sigma0));
 220     for (qpms_l_t n = 0; n <= p.lMax; ++n) {
 221       for (qpms_m_t m = -n; m <= n; ++m){
 222         if ((m+n)%2) continue;
 223         qpms_y_t y = qpms_mn2y_sc(m,n);
 224         qpms_y_t y_conj = qpms_mn2y_sc(-m,n);
 225         // y n m sigma_total (err), regsigmas_416 regsigmas_415_recon
 226         printf("%zd %d %d: T:%.16g%+.16gj(%.3g) L:%.16g%+.16gj(%.3g) S:%.16g%+.16gj(%.3g) \n"
 227             //"| predict %.16g%+.16gj \n| actual  %.16g%+.16gj\n"
 228             ,
 229             y, n, m, creal(san(r->sigmas_total[y])), san(cimag(r->sigmas_total[y])),
 230             r->err_sigmas_total[y],
 231             san(creal(r->sigmas_long[y])), san(cimag(r->sigmas_long[y])),
 232             r->err_sigmas_long[y],
 233             san(creal(r->sigmas_short[y])), san(cimag(r->sigmas_short[y])),
 234             r->err_sigmas_short[y]
 235             //san(creal(r->regsigmas_416[y])), san(cimag(r->regsigmas_416[y])),
 236             //san(creal(r->sigmas_total[y]) + creal(r->sigmas_total[y_conj])),
 237             //san(cimag(r->sigmas_total[y]) - cimag(r->sigmas_total[y_conj]))
 238         );
 239       }
 240     }
 241     ewaldtest2d_results_free(r);
 242   }
 243   return 0;
 244 }
 245
 246
 247 int ewaldtest_counter = 0;
 248
 249
 250 ewaldtest2d_results *ewaldtest2d(const ewaldtest2d_params p) {
 251   cart3_t beta3 = cart22cart3xy(p.beta);
 252   cart3_t particle_shift3 = cart22cart3xy(p.particle_shift);
 253
 254   cart2_t b1 = p.b1, b2 = p.b2, rb1, rb2;
 255   if (QPMS_SUCCESS != l2d_reciprocalBasis2pi(b1, b2, &rb1, &rb2))
 256     abort();
 257
 258   const double A = l2d_unitcell_area(b1, b2); // sqrt(3) * a * a / 2.; // unit cell size
 259   const double K_len = cart2norm(rb1)+cart2norm(rb2); //4*M_PI/a/sqrt(3); // reciprocal vector length
 260
 261   ewaldtest2d_results *results = malloc(sizeof(ewaldtest2d_results));
 262   results->p = p;
 263
 264   // skip zeroth point if it coincides with origin
 265   bool include_origin = !(fabs(p.particle_shift.x) == 0
 266       && fabs(p.particle_shift.y) == 0);
 267
 268   PGen Rlgen = PGen_xyWeb_new(b1, b2, BASIS_RTOL, CART2_ZERO, 0, include_origin, p.maxR, false);
 269   //PGen Rlgen_plus_shift = PGen_xyWeb_new(b1, b2, BASIS_RTOL, cart2_scale(-1 /* CHECKSIGN */, particle_shift2), 0, include_origin, p.maxR + a, false);
 270   PGen Klgen = PGen_xyWeb_new(rb1, rb2, BASIS_RTOL, CART2_ZERO, 0, true, p.maxK + K_len, false);
 271   //PGen Klgen_plus_beta = PGen_xyWeb_new(rb1, rb2, BASIS_RTOL, beta2, 0, true, p.maxK + K_len, false);
 272
 273   qpms_y_t nelem_sc = qpms_lMax2nelem_sc(p.lMax);
 274
 275   results->sigmas_short = malloc(sizeof(complex double)*nelem_sc);
 276   results->sigmas_long = malloc(sizeof(complex double)*nelem_sc);
 277   results->sigmas_total = malloc(sizeof(complex double)*nelem_sc);
 278   results->err_sigmas_short = malloc(sizeof(double)*nelem_sc);
 279   results->err_sigmas_long = malloc(sizeof(double)*nelem_sc);
 280   results->err_sigmas_total = malloc(sizeof(double)*nelem_sc);
 281
 282   qpms_ewald32_constants_t *c = qpms_ewald32_constants_init(p.lMax, p.csphase);
 283
 284   if (0!=ewald3_sigma_long(results->sigmas_long,
 285         results->err_sigmas_long, c, p.eta, p.k, A,
 286         LAT_2D_IN_3D_XYONLY, &Klgen, false, beta3, particle_shift3))
 287       abort();
 288   if (0!=ewald3_sigma_short(
 289     results->sigmas_short, results->err_sigmas_short, c,
 290     p.eta, p.k, LAT_2D_IN_3D_XYONLY, &Rlgen, false,  beta3, particle_shift3))
 291     abort();
 292   if (0!=ewald3_sigma0(&(results->sigma0), &(results->err_sigma0), c, p.eta, p.k))
 293     abort();
 294   for(qpms_y_t y = 0; y < nelem_sc; ++y) {
 295     results->sigmas_total[y] = results->sigmas_short[y] + results->sigmas_long[y];
 296     results->err_sigmas_total[y] = results->err_sigmas_short[y] + results->err_sigmas_long[y];
 297   }
 298   results->sigmas_total[0] += results->sigma0;
 299   results->err_sigmas_total[0] += results->err_sigma0;
 300
 301   // Now calculate the reference values [LT(4.16)]
 302   results->regsigmas_416 = calloc(nelem_sc, sizeof(complex double));
 303   results->regsigmas_416[0] = -2 * c->legendre0[gsl_sf_legendre_array_index(0,0)];
 304
 305 #if 0 // not yet implemented for the new API
 306   {
 307     double legendres[gsl_sf_legendre_array_n(p.lMax)];
 308     points2d_rordered_t sel =
 309       points2d_rordered_annulus(Kpoints_plus_beta, 0, true, p.k, false);
 310     if (0 != sel.nrs)
 311     {
 312       point2d *beta_pq_lessthan_k = sel.base + sel.r_offsets[0];
 313       size_t beta_pq_lessthan_k_count = sel.r_offsets[sel.nrs] - sel.r_offsets[0];
 314       for(size_t i = 0; i < beta_pq_lessthan_k_count; ++i) {
 315         point2d beta_pq = beta_pq_lessthan_k[i];
 316         double rbeta_pq = cart2norm(beta_pq);
 317         double arg_pq = atan2(beta_pq.y, beta_pq.x);
 318         double denom = sqrt(p.k*p.k - rbeta_pq*rbeta_pq);
 319         if( gsl_sf_legendre_array_e(GSL_SF_LEGENDRE_NONE,
 320               p.lMax, denom/p.k, p.csphase, legendres) != 0)
 321           abort();
 322         for (qpms_y_t y = 0; y < nelem_sc; ++y) {
 323           qpms_l_t n; qpms_m_t m;
 324           qpms_y2mn_sc_p(y, &m, &n);
 325           if ((m+n)%2 != 0)
 326             continue;
 327           complex double eimf = cexp(I*m*arg_pq);
 328           results->regsigmas_416[y] +=
 329             4*M_PI*ipow(n)/p.k/A
 330             * eimf * legendres[gsl_sf_legendre_array_index(n,abs(m))] * min1pow_m_neg(m)
 331             / denom;
 332         }
 333       }
 334     }
 335   }
 336 #else
 337   for(qpms_y_t y = 0; y < nelem_sc; ++y) {
 338           qpms_l_t n; qpms_m_t m;
 339           qpms_y2mn_sc_p(y, &m, &n);
 340           if ((m+n)%2 != 0)
 341             continue;
 342           results->regsigmas_416[y] = NAN;
 343   }
 344 #endif
 345
 346
 347   qpms_ewald32_constants_free(c);
 348   ++ewaldtest_counter;
 349   return results;
 350 }