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Ewald sum of shifted lattice test (not working, apparentlyg) 

Former-commit-id: f7966c2fb9df37bb45c77b6107518930bb631943
This commit is contained in:
Marek Nečada 2018-09-14 18:15:01 +03:00
parent 85fb772c40
commit 182dfa84ca
1 changed files with 8 additions and 6 deletions
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14
tests/ewaldshift.c
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@ -98,16 +98,18 @@ int main() {
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: T:%.16g%+.16gj(%.3g) L:%.16g%+.16gj(%.3g) S:%.16g%+.16gj(%.3g) \n| predict %.16g%+.16gj \n| actual %.16g%+.16gj\n", 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"
,
y, n, m, creal(san(r->sigmas_total[y])), san(cimag(r->sigmas_total[y])), y, n, m, creal(san(r->sigmas_total[y])), san(cimag(r->sigmas_total[y])),
r->err_sigmas_total[y], r->err_sigmas_total[y],
san(creal(r->sigmas_long[y])), san(cimag(r->sigmas_long[y])), san(creal(r->sigmas_long[y])), san(cimag(r->sigmas_long[y])),
r->err_sigmas_long[y], r->err_sigmas_long[y],
san(creal(r->sigmas_short[y])), san(cimag(r->sigmas_short[y])), san(creal(r->sigmas_short[y])), san(cimag(r->sigmas_short[y])),
r->err_sigmas_short[y], r->err_sigmas_short[y]
san(creal(r->regsigmas_416[y])), san(cimag(r->regsigmas_416[y])), //san(creal(r->regsigmas_416[y])), san(cimag(r->regsigmas_416[y])),
san(creal(r->sigmas_total[y]) + creal(r->sigmas_total[y_conj])), //san(creal(r->sigmas_total[y]) + creal(r->sigmas_total[y_conj])),
san(cimag(r->sigmas_total[y]) - cimag(r->sigmas_total[y_conj])) //san(cimag(r->sigmas_total[y]) - cimag(r->sigmas_total[y_conj]))
); );
} }
} }
@ -130,7 +132,7 @@ ewaldtest_triang_results *ewaldtest_triang(const ewaldtest_triang_params p) {
ewaldtest_triang_results *results = malloc(sizeof(ewaldtest_triang_results)); ewaldtest_triang_results *results = malloc(sizeof(ewaldtest_triang_results));
results->p = p; results->p = p;
triangular_lattice_gen_t *Rlg = triangular_lattice_gen_init(a, p.orientation, false, 0); // N.B. orig is not included (not directly usable for the honeycomb lattice) 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_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_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_extend_to_r(Klg, p.maxK + K_len);