From 13280774908fa7a9f269ec5ac5ca5fc7d0d6b504 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Marek=20Ne=C4=8Dada?= <marek@necada.org>
Date: Fri, 3 Jul 2020 11:46:34 +0300
Subject: [PATCH] Ewald sum optimisation

Avoiding repeated cpow() calls yields more than 5x speedup
in the off-plane case.
---
 qpms/ewald.c | 30 ++++++++++++++++++++++++++----
 1 file changed, 26 insertions(+), 4 deletions(-)

diff --git a/qpms/ewald.c b/qpms/ewald.c
index e39db08..a6358b6 100644
--- a/qpms/ewald.c
+++ b/qpms/ewald.c
@@ -349,6 +349,17 @@ int ewald3_21_xy_sigma_long (
   // space for Gamma_pq[j]'s
   complex double Gamma_pq[lMax/2+1];
   double Gamma_pq_err[lMax/2+1];
+  // cpow() is expensive, so we want to save and reuse these too:
+  complex double minus_k_shiftz_pow[2*lMax + 1]; // __[i] = cpow(-k * particle_shift.z, i)
+  { 
+    long complex double x = 1;
+    for(qpms_l_t i = 0; i <= 2*lMax; ++i) { 
+      minus_k_shiftz_pow[i] = x;
+      x *= -k * particle_shift.z;
+    }
+  }
+  complex double rbeta_pq_div_k_pow[lMax + 1]; // __[i] = cpow_0lim_zi(rbeta_pq/k, i)
+  complex double gamma_pq_powm1[2*lMax + 1]; // __[i] = cpow(gamma_pq, i-1)
 
   // CHOOSE POINT BEGIN
   // TODO maybe PGen_next_sph is not the best coordinate system choice here
@@ -382,8 +393,19 @@ int ewald3_21_xy_sigma_long (
     //void ewald3_2_sigma_long_Delta(complex double *target, int maxn, complex double x, complex double z) {
     if (new_rbeta_pq) {
       gamma_pq = clilgamma(rbeta_pq/k);
+      { // fill gamma_pq_powm1[] and rbeta_pq_div_k_pow[]
+        long complex double x = 1./gamma_pq;
+        for(qpms_l_t i = 0; i <= 2*lMax; ++i) {
+          gamma_pq_powm1[i] = x;
+          x *= gamma_pq;
+        }
+        for(qpms_l_t i = 0; i <= lMax; ++i) // not fastest, but foolproof
+          rbeta_pq_div_k_pow[i] = cpow_0lim_zi(rbeta_pq / k, i);
+      }
+
       complex double x = gamma_pq*k/(2*eta);
       complex double x2 = x*x;
+
       if(particle_shift.z == 0) {
         for(qpms_l_t j = 0; j <= lMax/2; ++j) {
           qpms_csf_result Gam;
@@ -421,9 +443,9 @@ int ewald3_21_xy_sigma_long (
         if (particle_shift.z == 0) { // TODO remove when the general case is stable and tested
           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 </<= ?
-            complex double summand = cpow_0lim_zi(rbeta_pq/k, 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
-              * cpow(gamma_pq, 2*j-1) // * 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];
             if(err) {
               // FIXME include also other errors than Gamma_pq's relative error
@@ -448,11 +470,11 @@ int ewald3_21_xy_sigma_long (
                 (s <= 2 * j) && (s <= L_M);
                 s += 2) {
               complex double ssummand = c->S1_constfacs[y][constidx]
-                * cpow(-k * particle_shift.z, 2*j - s) * cpow_0lim_zi(rbeta_pq / k, n - s);
+                * minus_k_shiftz_pow[2*j - s] * rbeta_pq_div_k_pow[n - s];
               ckahanadd(&ssum, &ssum_c, ssummand);
               ++constidx;
             }
-            const complex double jfactor = e_imalpha_pq * Gamma_pq[j] * cpow(gamma_pq, 2*j - 1);
+            const complex double jfactor = e_imalpha_pq * Gamma_pq[j] * gamma_pq_powm1[2*j];
             if (err) { // FIXME include also other sources of error than Gamma_pq's relative error
               double jfactor_err = Gamma_pq_err[j] * pow(cabs(gamma_pq), 2*j - 1);
               kahanadd(&jsum_err, &jsum_err_c, jfactor_err * ssum);