Fix branch selection in long-range ewald sum.
Now everything is consistent except for sigma0 Former-commit-id: 86132a0db0604ed8c56f725eb95c5b22a103b804
This commit is contained in:
Marek Nečada
parent
0ea6aa8413
commit
e204242817
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@ -139,6 +139,7 @@ int ewald32_sigma0(complex double *result, double *err,
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{
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qpms_csf_result gam;
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int retval = complex_gamma_inc_e(-0.5, -sq(k/(2*eta)), &gam);
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gam.val = conj(gam.val); // We take the other branch, cf. [Linton, p. 642 in the middle]
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if (0 != retval)
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abort();
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*result = gam.val * c->legendre0[gsl_sf_legendre_array_index(0,0)] / 2 / M_SQRTPI;
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@ -191,6 +192,9 @@ int ewald32_sigma_long_shiftedpoints (
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complex double z = csq(gamma_pq*k/(2*eta)); // Když o tom tak přemýšlím, tak tohle je vlastně vždy reálné
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for(qpms_l_t j = 0; j <= lMax/2; ++j) {
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int retval = complex_gamma_inc_e(0.5-j, z, Gamma_pq+j);
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// we take the other branch, cf. [Linton, p. 642 in the middle]: FIXME instead use the C11 CMPLX macros and fill in -O*I part to z in the line above
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if(creal(z) < 0)
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Gamma_pq[j].val = conj(Gamma_pq[j].val); //FIXME as noted above
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if(!(retval==0 ||retval==GSL_EUNDRFLW)) abort();
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}
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// R-DEPENDENT END
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@ -35,7 +35,7 @@ void IgnoreUnderflowsGSLErrorHandler (const char * reason,
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// DLMF 8.7.3 (latter expression) for complex second argument
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// BTW if a is large negative, it might take a while to evaluate.
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int cx_gamma_inc_series_e(double a, complex z, qpms_csf_result * result) {
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int cx_gamma_inc_series_e(const double a, const complex double z, qpms_csf_result * result) {
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if (a <= 0 && a == (int) a) {
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result->val = NAN + NAN*I;
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result->err = NAN;
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@ -62,7 +62,7 @@ int cx_gamma_inc_series_e(double a, complex z, qpms_csf_result * result) {
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result->val = NAN + NAN*I; result->err = NAN;
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return retval;
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}
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complex double summand = - cpow(z, k) / fullgamma_ak.val;
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complex double summand = - cpow(z, k) / fullgamma_ak.val; // TODO test branch selection here with cimag(z) = -0.0
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ckahanadd(&sum, &sumc, summand);
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double summanderr = fabs(fullgamma_ak.err * cabs(summand / fullgamma_ak.val));
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// TODO add also the rounding error
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@ -52,17 +52,34 @@ ewaldtest_triang_params paramslist[] = {
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{ 6, {1.1, 0.23}, 2.3, 0.97, 2.3, 100, 100, 1., TRIANGULAR_VERTICAL},
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{ 6, {1.1, 0.23}, 2.3, 0.97, 2.9, 100, 100, 1., TRIANGULAR_VERTICAL},
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#endif
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{ 2, {1.1, 0.23}, 2.3, 0.97, 0.5, 20, 20, 1., TRIANGULAR_VERTICAL},
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{ 2, {-1.1, -0.23}, 2.3, 0.97, 0.5, 20, 20, 1., TRIANGULAR_VERTICAL},
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{ 2, {0, 1.1}, 2.3, 0.97, 0.5, 20, 20, 1., TRIANGULAR_VERTICAL},
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{ 2, {0, -1.1}, 2.3, 0.97, 0.5, 20, 20, 1., TRIANGULAR_VERTICAL},
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{ 2, {-1.1, 0}, 2.3, 0.97, 0.5, 20, 20, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 0}, 2.3, 0.97, 0.5, 20, 20, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 0}, 2.3, 0.97, 0.5, 10, 10, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 0}, 2.3, 0.97, 0.5, 5, 5, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 0}, 2.3, 0.97, 0.5, 2, 2, 1., TRIANGULAR_VERTICAL},
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{ 2, {0.3, 0}, 2.3, 0.97, 0.5, 2, 2, 1., TRIANGULAR_VERTICAL},
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{ 2, {2.7, 0}, 2.3, 0.97, 0.5, 2, 2, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 0.23}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {-1.1, -0.23}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {0, 1.1}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {0, -1.1}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {-1.1, 0}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 0}, 2.3, 0.97, 5.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 0}, 2.3, 0.97, 5.5, 10, 80, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 0}, 2.3, 0.97, 5.5, 5, 40, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 0}, 2.3, 0.97, 5.5, 2, 16, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 0}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 0}, 2.3, 0.97, 2.5, 10, 80, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 0}, 2.3, 0.97, 2.5, 5, 40, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 0}, 2.3, 0.97, 2.5, 2, 16, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 0}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 0}, 2.3, 0.97, 0.5, 10, 80, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 0}, 2.3, 0.97, 0.5, 5, 40, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 0}, 2.3, 0.97, 0.5, 2, 16, 1., TRIANGULAR_VERTICAL},
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{ 2, {0.3, 0}, 2.3, 0.97, 0.5, 2, 16, 1., TRIANGULAR_VERTICAL},
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{ 2, {2.7, 1}, 2.3, 0.97, 0.5, 5, 40, 1., TRIANGULAR_VERTICAL},
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{ 2, {2.7, 1}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {2.7, 1}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {2.7, 1}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {2.7, 1}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 1}, 2.3, 0.97, 0.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 1}, 2.3, 0.97, 1.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 1}, 2.3, 0.97, 2.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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{ 2, {1.1, 1}, 2.3, 0.97, 3.5, 20, 160, 1., TRIANGULAR_VERTICAL},
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// end:
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// { 0, {0, 0}, 0, 0, 0, 0, 0, 0, 0}
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@ -91,6 +108,10 @@ void dump_points2d_rordered(const points2d_rordered_t *ps, char *filename) {
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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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int main() {
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@ -110,15 +131,15 @@ int main() {
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qpms_y_t y_conj = qpms_mn2y_sc(-m,n);
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// y n m sigma_total (err), regsigmas_416 regsigmas_415_recon
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printf("%zd %d %d: T:%.16g%+.16gj(%.3g) L:%.16g%+.16gj(%.3g) S:%.16g%+.16gj(%.3g) \n| predict %.16g%+.16gj \n| actual %.16g%+.16gj\n",
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y, n, m, creal(r->sigmas_total[y]), cimag(r->sigmas_total[y]),
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y, n, m, creal(san(r->sigmas_total[y])), san(cimag(r->sigmas_total[y])),
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r->err_sigmas_total[y],
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creal(r->sigmas_long[y]), cimag(r->sigmas_long[y]),
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san(creal(r->sigmas_long[y])), san(cimag(r->sigmas_long[y])),
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r->err_sigmas_long[y],
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creal(r->sigmas_short[y]), cimag(r->sigmas_short[y]),
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san(creal(r->sigmas_short[y])), san(cimag(r->sigmas_short[y])),
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r->err_sigmas_short[y],
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creal(r->regsigmas_416[y]), cimag(r->regsigmas_416[y]),
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creal(r->sigmas_total[y])+creal(r->sigmas_total[y_conj]),
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cimag(r->sigmas_total[y])-cimag(r->sigmas_total[y_conj])
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san(creal(r->regsigmas_416[y])), san(cimag(r->regsigmas_416[y])),
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san(creal(r->sigmas_total[y]) + creal(r->sigmas_total[y_conj])),
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san(cimag(r->sigmas_total[y]) - cimag(r->sigmas_total[y_conj]))
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);
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}
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}
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