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Ewald test fixes. 

Former-commit-id: e39e837ac508c89b771e6f96b1fb244f2b7b2e05
This commit is contained in:
Marek Nečada 2018-09-05 19:07:41 +00:00
parent b707f65d83
commit d69bd91356
2 changed files with 12 additions and 4 deletions
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2
qpms/ewaldgammas.c
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@ -29,7 +29,7 @@ int cx_gamma_inc_series_e(double a, complex z, qpms_csf_result * result) {
} }
complex double sumprefac = cpow(z, a) * cexp(-z); complex double sumprefac = cpow(z, a) * cexp(-z);
double sumprefac_abs = cabs(sumprefac_abs); double sumprefac_abs = cabs(sumprefac);
complex double sum, sumc; ckahaninit(&sum, &sumc); complex double sum, sumc; ckahaninit(&sum, &sumc);
double err, errc; kahaninit(&err, &errc); double err, errc; kahaninit(&err, &errc);

14
tests/ewalds.c
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@ -1,3 +1,5 @@
// c99 -ggdb -Wall -I ../ ewalds.c ../qpms/ewald.c ../qpms/ewaldgammas.c ../qpms/lattices2d.c -lgsl -lm -lblas
// implementation of the [LT(4.16)] test // implementation of the [LT(4.16)] test
#include <math.h> #include <math.h>
#define M_SQRTPI 1.7724538509055160272981674833411452 #define M_SQRTPI 1.7724538509055160272981674833411452
@ -35,9 +37,11 @@ typedef struct ewaldtest_triang_results {
ewaldtest_triang_params paramslist[] = { ewaldtest_triang_params paramslist[] = {
{ 3, {1.1, 0.23}, 2.3, 0.97, 0.3, 1., TRIANGULAR_HORIZONTAL}//, { 3, {1.1, 0.23}, 2.3, 0.97, 0.5, 20, 20, 1., TRIANGULAR_HORIZONTAL},
{ 3, {1.1, 0.23}, 2.3, 0.97, 0.5, 20, 20, 1., TRIANGULAR_VERTICAL},
{ 3, {1.1, 0.23}, 2.3, 0.97, 0.5, 30, 30, 1., TRIANGULAR_VERTICAL},
// end: // end:
// { 0, {0, 0}, 0, 0, 0, 0, 0} // { 0, {0, 0}, 0, 0, 0, 0, 0, 0, 0}
}; };
void ewaldtest_triang_results_free(ewaldtest_triang_results *r) { void ewaldtest_triang_results_free(ewaldtest_triang_results *r) {
@ -58,12 +62,16 @@ int main() {
ewaldtest_triang_params p = paramslist[i]; ewaldtest_triang_params p = paramslist[i];
ewaldtest_triang_results *r = ewaldtest_triang(p); ewaldtest_triang_results *r = ewaldtest_triang(p);
// TODO print per-test header here // TODO print per-test header here
printf("===============================\n");
printf("Kmax = %g, Rmax = %g, lMax = %d, eta = %g, k = %g, beta = (%g,%g)\n",
p.maxK, p.maxR, p.lMax, p.eta, p.k, p.beta.x, p.beta.y);
for (qpms_l_t n = 0; n <= p.lMax; ++n) { for (qpms_l_t n = 0; n <= p.lMax; ++n) {
for (qpms_m_t m = -n; m <= n; ++m){ for (qpms_m_t m = -n; m <= n; ++m){
qpms_y_t y = qpms_mn2y_sc(m,n); qpms_y_t y = qpms_mn2y_sc(m,n);
qpms_y_t y_conj = qpms_mn2y_sc(-m,n); qpms_y_t y_conj = qpms_mn2y_sc(-m,n);
// y n m sigma_total (err), regsigmas_416 regsigmas_415_recon // y n m sigma_total (err), regsigmas_416 regsigmas_415_recon
printf("%zd %d %d: %.16g%+.16gj (%.3g) %.16g%+.16gj %.16g%+.16g\n", printf("%zd %d %d: %.16g%+.16gj (%.3g) %.16g%+.16gj %.16g%+.16gj\n",
y, n, m, creal(r->sigmas_total[y]), cimag(r->sigmas_total[y]), y, n, m, creal(r->sigmas_total[y]), cimag(r->sigmas_total[y]),
r->err_sigmas_total[y], r->err_sigmas_total[y],
creal(r->regsigmas_416[y]), cimag(r->regsigmas_416[y]), creal(r->regsigmas_416[y]), cimag(r->regsigmas_416[y]),