diff --git a/qpms/ewald.c b/qpms/ewald.c index 208b646..7fb7df8 100644 --- a/qpms/ewald.c +++ b/qpms/ewald.c @@ -455,7 +455,7 @@ int ewald3_21_xy_sigma_long ( assert((n-abs(m))/2 == c->s1_jMaxes[y]); for(qpms_l_t j = 0; j <= c->s1_jMaxes[y]/*(n-abs(m))/2*/; ++j) { // FIXME legendre0[gsl_sf_legendre_array_index(n,abs(m))] * min1pow_m_neg(m) // This line can actually go outside j-loop + * e_imalpha_pq * c->legendre0[gsl_sf_legendre_array_index(n,abs(m))] * min1pow(m) // This line can actually go outside j-loop * gamma_pq_powm1[2*j]// * Gamma_pq[j] bellow (GGG) after error computation * c->s1_constfacs[y][j]; if(err) { @@ -915,7 +915,7 @@ int ewald3_sigma_short( if(err) kahanadd(err + y, err_c + y, cabs(leg * (prefacn / I) * R_pq_pown * interr[n])); // TODO include also other errors - complex double thesummand = prefacn * R_pq_pown * leg * cintres[n] * e_beta_Rpq * e_imf * min1pow_m_neg(m); + complex double thesummand = prefacn * R_pq_pown * leg * cintres[n] * e_beta_Rpq * e_imf * min1pow(m); thesummand *= ipow(n * ewald_factor_ipow_l) * ipow(m * ewald_factor_ipow_m); ckahanadd(target + y, target_c + y, thesummand); #ifdef EWALD_AUTO_CUTOFF