From c316fb0984469d3a0e0cdaef8a993fda8e95fea7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 13 Oct 2014 17:21:48 -0400 Subject: [PATCH] use global constant for sqrt(pi) --- src/GPU/pppm_gpu.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/GPU/pppm_gpu.cpp b/src/GPU/pppm_gpu.cpp index fc9318e6ef..c026dca445 100644 --- a/src/GPU/pppm_gpu.cpp +++ b/src/GPU/pppm_gpu.cpp @@ -301,7 +301,7 @@ void PPPMGPU::compute(int eflag, int vflag) energy = energy_all; energy *= 0.5*volume; - energy -= g_ewald*qsqsum/1.772453851 + + energy -= g_ewald*qsqsum/MY_PIS + MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume); energy *= qscale; }