Test of the new api – results disagree with the old one.
Former-commit-id: ed09750246bca9a71e810745f443612ea0b989e8
This commit is contained in:
Marek Nečada
parent
3972f0a2e3
commit
4695792772
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@ -902,7 +902,8 @@ int ewald3_sigma_short(
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break;
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case LAT_2D_IN_3D_XYONLY:
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assert((pgen_retdata.flags &PGEN_AT_XY) == PGEN_AT_XY);
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assert(Rpq_shifted_theta == M_PI_2);
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assert(fabs(Rpq_shifted_theta - M_PI_2) < DBL_EPSILON * 1024);
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// assert(Rpq_shifted_theta == M_PI_2); // FIXME this should work as well
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legendre_array = c->legendre0;
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break;
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default:
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@ -1,4 +1,4 @@
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// c99 -ggdb -Wall -I ../ ewaldshift2.c ../qpms/ewald.c ../qpms/ewaldsf.c ../qpms/lattices2d.c -lgsl -lm -lblas
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// c99 -o ewaldshift2 -ggdb -Wall -I ../ ewaldshift2.c ../qpms/ewald.c ../qpms/ewaldsf.c ../qpms/lattices2d.c -lgsl -lm -lblas
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// implementation of the [LT(4.16)] test
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#include <math.h>
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@ -1,4 +1,4 @@
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// c99 -ggdb -Wall -I ../ ewaldshift2.c ../qpms/ewald.c ../qpms/ewaldsf.c ../qpms/lattices2d.c -lgsl -lm -lblas
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// c99 -o ewaldshift_3g -ggdb -Wall -I ../ ewaldshift_3g.c ../qpms/ewald.c ../qpms/ewaldsf.c ../qpms/lattices2d.c ../qpms/latticegens.c -lgsl -lm -lblas
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// implementation of the [LT(4.16)] test
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#include <math.h>
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@ -188,29 +188,17 @@ void ewaldtest_triang_results_free(ewaldtest_triang_results *r) {
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free(r);
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}
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void dump_points2d_rordered(const points2d_rordered_t *ps, char *filename) {
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FILE *f = fopen(filename, "w");
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for (size_t i = 0; i < ps->nrs; ++i) {
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fprintf(f, "# r = %.16g\n", ps->rs[i]);
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for (ptrdiff_t j = ps->r_offsets[i]; j < ps->r_offsets[i+1]; ++j)
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fprintf(f, "%.16g %.16g\n", ps->base[j].x, ps->base[j].y);
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}
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fclose(f);
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}
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static inline double san(double x) {
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return fabs(x) < 1e-13 ? 0 : x;
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}
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ewaldtest_triang_results *ewaldtest_triang(const ewaldtest_triang_params p);
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ewaldtest_triang_results *ewaldtest_triang_3g(const ewaldtest_triang_params p);
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int main() {
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gsl_set_error_handler(IgnoreUnderflowsGSLErrorHandler);
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for (size_t i = 0; i < sizeof(paramslist)/sizeof(ewaldtest_triang_params); ++i) {
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ewaldtest_triang_params p = paramslist[i];
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ewaldtest_triang_results *r = ewaldtest_triang(p);
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ewaldtest_triang_results *r = ewaldtest_triang_3g(p);
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// TODO print per-test header here
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printf("===============================\n");
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printf("a = %g, K = %g, Kmax = %g, Rmax = %g, lMax = %d, eta = %g, k = %g, beta = (%g,%g), ps = (%g,%g), csphase = %g\n",
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@ -246,36 +234,51 @@ int main() {
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int ewaldtest_counter = 0;
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ewaldtest_triang_results *ewaldtest_triang(const ewaldtest_triang_params p) {
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ewaldtest_triang_results *ewaldtest_triang_3g(const ewaldtest_triang_params p) {
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const double a = p.a; //const double a = p.h * sqrt(3);
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cart3_t beta3 = cart22cart3xy(p.beta);
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cart3_t particle_shift3 = cart22cart3xy(p.particle_shift);
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const double A = sqrt(3) * a * a / 2.; // unit cell size
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const double K_len = 4*M_PI/a/sqrt(3); // reciprocal vector length
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cart2_t b1, b2, rb1, rb2;
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if (p.orientation == TRIANGULAR_VERTICAL) {
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b1.x = 0;
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b1.y = a;
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b2.x = a * M_SQRT3 * .5;
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b2.y = a * .5;
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} else {
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b1.x = a;
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b1.y = 0;
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b2.x = a * .5;
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b2.y = a * M_SQRT3 * .5;
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}
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if (QPMS_SUCCESS != l2d_reciprocalBasis2pi(b1, b2, &rb1, &rb2))
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abort();
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const double A = l2d_unitcell_area(b1, b2); // sqrt(3) * a * a / 2.; // unit cell size
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const double K_len = cart2norm(rb1); //4*M_PI/a/sqrt(3); // reciprocal vector length
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ewaldtest_triang_results *results = malloc(sizeof(ewaldtest_triang_results));
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results->p = p;
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triangular_lattice_gen_t *Rlg = triangular_lattice_gen_init(a, p.orientation, true, 0); // N.B. orig is included
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triangular_lattice_gen_extend_to_r(Rlg, p.maxR + a);
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triangular_lattice_gen_t *Klg = triangular_lattice_gen_init(K_len, reverseTriangularLatticeOrientation(p.orientation), true, 0);
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triangular_lattice_gen_extend_to_r(Klg, p.maxK + K_len);
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//triangular_lattice_gen_t *Rlg = triangular_lattice_gen_init(a, p.orientation, true, 0); // N.B. orig is included
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//triangular_lattice_gen_extend_to_r(Rlg, p.maxR + a);
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//triangular_lattice_gen_t *Klg = triangular_lattice_gen_init(K_len, reverseTriangularLatticeOrientation(p.orientation), true, 0);
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//triangular_lattice_gen_extend_to_r(Klg, p.maxK + K_len);
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point2d *Rpoints = Rlg->ps.base;
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size_t nR = Rlg->ps.r_offsets[Rlg->ps.nrs];
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//point2d *Rpoints = Rlg->ps.base;
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//size_t nR = Rlg->ps.r_offsets[Rlg->ps.nrs];
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if (fabs(p.particle_shift.x) ==0 && fabs(p.particle_shift.y) == 0) {
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/*if (fabs(p.particle_shift.x) ==0 && fabs(p.particle_shift.y) == 0) {
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points2d_rordered_t Rpos = points2d_rordered_annulus(&(Rlg->ps), 0, false, INFINITY, false);
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Rpoints = Rpos.base + Rpos.r_offsets[0];
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nR = Rpos.r_offsets[Rpos.nrs] - Rpos.r_offsets[0];
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}
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}*/
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point2d *Kpoints = Klg->ps.base;
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size_t nK = Klg->ps.r_offsets[Klg->ps.nrs];
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//point2d *Kpoints = Klg->ps.base;
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//size_t nK = Klg->ps.r_offsets[Klg->ps.nrs];
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/*
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point2d particle_shift = p.particle_shift;
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point2d minus_ps = {-particle_shift.x, -particle_shift.y};
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point2d Rpoints_plus_shift[nR];
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@ -283,8 +286,17 @@ ewaldtest_triang_results *ewaldtest_triang(const ewaldtest_triang_params p) {
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Rpoints_plus_shift[i].x = Rpoints[i].x - particle_shift.x;
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Rpoints_plus_shift[i].y = Rpoints[i].y - particle_shift.y;
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}
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*/
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// skip zeroth point if it coincides with origin
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bool include_origin = !(fabs(p.particle_shift.x) == 0
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&& fabs(p.particle_shift.y) == 0);
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PGen Rlgen = PGen_xyWeb_new(b1, b2, BASIS_RTOL, CART2_ZERO, 0, include_origin, p.maxR + a, false);
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//PGen Rlgen_plus_shift = PGen_xyWeb_new(b1, b2, BASIS_RTOL, cart2_scale(-1 /* CHECKSIGN */, particle_shift2), 0, include_origin, p.maxR + a, false);
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PGen Klgen = PGen_xyWeb_new(rb1, rb2, BASIS_RTOL, CART2_ZERO, 0, true, p.maxK + K_len, false);
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//PGen Klgen_plus_beta = PGen_xyWeb_new(rb1, rb2, BASIS_RTOL, beta2, 0, true, p.maxK + K_len, false);
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qpms_y_t nelem_sc = qpms_lMax2nelem_sc(p.lMax);
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@ -297,26 +309,37 @@ ewaldtest_triang_results *ewaldtest_triang(const ewaldtest_triang_params p) {
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qpms_ewald32_constants_t *c = qpms_ewald32_constants_init(p.lMax, p.csphase);
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points2d_rordered_t *Kpoints_plus_beta = points2d_rordered_shift(&(Klg->ps), p.beta,
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8*DBL_EPSILON, 8*DBL_EPSILON);
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//points2d_rordered_t *Kpoints_plus_beta = points2d_rordered_shift(&(Klg->ps), p.beta,
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// 8*DBL_EPSILON, 8*DBL_EPSILON);
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char filename[BUFSIZ];
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sprintf(filename, "betalattice_%d.out", ewaldtest_counter);
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dump_points2d_rordered(Kpoints_plus_beta, filename);
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//char filename[BUFSIZ];
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//sprintf(filename, "betalattice_%d.out", ewaldtest_counter);
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//dump_points2d_rordered(Kpoints_plus_beta, filename);
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if (0!=ewald3_sigma_long(results->sigmas_long,
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results->err_sigmas_long, c, p.eta, p.k, A,
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LAT_2D_IN_3D_XYONLY, &Klgen, false, beta3, particle_shift3))
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abort();
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#if 0
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if (0!=ewald32_sigma_long_points_and_shift(results->sigmas_long,
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results->err_sigmas_long, c, p.eta, p.k, A,
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nK, Kpoints,
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p.beta,
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particle_shift /*minus_ps*/ ))
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abort();
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if (0!=ewald32_sigma_short_points_and_shift(
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#endif
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if (0!=ewald3_sigma_short(
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results->sigmas_short, results->err_sigmas_short, c,
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p.eta, p.k, LAT_2D_IN_3D_XYONLY, &Rlgen, false, beta3, particle_shift3))
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abort();
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/*if (0!=ewald32_sigma_short_points_and_shift(
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results->sigmas_short, results->err_sigmas_short, c,
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p.eta, p.k,
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nR, Rpoints, p.beta, particle_shift))
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abort();
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if (0!=ewald32_sigma0(&(results->sigma0), &(results->err_sigma0), c, p.eta, p.k))
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abort();*/
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//if (0!=ewald32_sigma0(&(results->sigma0), &(results->err_sigma0), c, p.eta, p.k))
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if (0!=ewald3_sigma0(&(results->sigma0), &(results->err_sigma0), c, p.eta, p.k))
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abort();
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for(qpms_y_t y = 0; y < nelem_sc; ++y) {
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results->sigmas_total[y] = results->sigmas_short[y] + results->sigmas_long[y];
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@ -329,6 +352,7 @@ ewaldtest_triang_results *ewaldtest_triang(const ewaldtest_triang_params p) {
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results->regsigmas_416 = calloc(nelem_sc, sizeof(complex double));
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results->regsigmas_416[0] = -2 * c->legendre0[gsl_sf_legendre_array_index(0,0)];
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#if 0 // not yet implemented for the new API
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{
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double legendres[gsl_sf_legendre_array_n(p.lMax)];
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points2d_rordered_t sel =
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@ -359,11 +383,21 @@ ewaldtest_triang_results *ewaldtest_triang(const ewaldtest_triang_params p) {
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}
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}
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}
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#else
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for(qpms_y_t y = 0; y < nelem_sc; ++y) {
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qpms_l_t n; qpms_m_t m;
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qpms_y2mn_sc_p(y, &m, &n);
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if ((m+n)%2 != 0)
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continue;
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results->regsigmas_416[y] = NAN;
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}
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#endif
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points2d_rordered_free(Kpoints_plus_beta);
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//points2d_rordered_free(Kpoints_plus_beta);
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qpms_ewald32_constants_free(c);
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triangular_lattice_gen_free(Klg);
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triangular_lattice_gen_free(Rlg);
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//triangular_lattice_gen_free(Klg);
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//triangular_lattice_gen_free(Rlg);
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++ewaldtest_counter;
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return results;
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}
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