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Attempt to fix the Ewald sum SSWF phase bug

This commit is contained in:
Marek Nečada 2020-11-24 01:10:59 +02:00
parent 788a990a29
commit 7599c22d06
1 changed files with 2 additions and 2 deletions
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4
qpms/ewald.c
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@ -455,7 +455,7 @@ int ewald3_21_xy_sigma_long (
assert((n-abs(m))/2 == c->s1_jMaxes[y]); 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 </<= ? for(qpms_l_t j = 0; j <= c->s1_jMaxes[y]/*(n-abs(m))/2*/; ++j) { // FIXME </<= ?
complex double summand = rbeta_pq_div_k_pow[n-2*j] complex double summand = rbeta_pq_div_k_pow[n-2*j]
* e_imalpha_pq * c->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 * gamma_pq_powm1[2*j]// * Gamma_pq[j] bellow (GGG) after error computation
* c->s1_constfacs[y][j]; * c->s1_constfacs[y][j];
if(err) { if(err) {
@ -915,7 +915,7 @@ int ewald3_sigma_short(
if(err) if(err)
kahanadd(err + y, err_c + y, cabs(leg * (prefacn / I) * R_pq_pown kahanadd(err + y, err_c + y, cabs(leg * (prefacn / I) * R_pq_pown
* interr[n])); // TODO include also other errors * 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); thesummand *= ipow(n * ewald_factor_ipow_l) * ipow(m * ewald_factor_ipow_m);
ckahanadd(target + y, target_c + y, thesummand); ckahanadd(target + y, target_c + y, thesummand);
#ifdef EWALD_AUTO_CUTOFF #ifdef EWALD_AUTO_CUTOFF