From 9e9b97231cfbf6d912c937b49677f4e93d85867a Mon Sep 17 00:00:00 2001
From: Aidan Thompson <athomps@sandia.gov>
Date: Tue, 2 Oct 2018 16:56:27 -0600
Subject: [PATCH] Fixed sign error on mu for semigrand variant
---
src/MC/fix_atom_swap.cpp | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index 3e981c5609..12b5d65f4a 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -377,7 +377,7 @@ int FixAtomSwap::attempt_semi_grand()
int success = 0;
if (i >= 0)
if (random_unequal->uniform() <
- exp(-beta*(energy_after - energy_before
+ exp(beta*(energy_before - energy_after
+ mu[jtype] - mu[itype]))) success = 1;
int success_all = 0;
--
GitLab