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