From b2c8c402046d3d26cb0516d5aed908534734f683 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Mon, 12 Mar 2018 12:15:37 -0400
Subject: [PATCH] =?UTF-8?q?reaxff=20corrected=20bond=20order=20bugfix=20fr?=
=?UTF-8?q?om=20Tom=C3=A1=C5=A1=20Trnka=20trnka@scm.com=20posted=20on=20la?=
=?UTF-8?q?mmps-users?=
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---
src/USER-OMP/reaxc_bond_orders_omp.cpp | 4 ++--
src/USER-REAXC/reaxc_bond_orders.cpp | 4 ++--
2 files changed, 4 insertions(+), 4 deletions(-)
diff --git a/src/USER-OMP/reaxc_bond_orders_omp.cpp b/src/USER-OMP/reaxc_bond_orders_omp.cpp
index 9b863e8984..e0bd5e9f94 100644
--- a/src/USER-OMP/reaxc_bond_orders_omp.cpp
+++ b/src/USER-OMP/reaxc_bond_orders_omp.cpp
@@ -497,12 +497,12 @@ void BOOMP( reax_system *system, control_params *control, simulation_data *data,
bo_ij->C2dbo = 0.000000;
bo_ij->C3dbo = 0.000000;
- bo_ij->C1dbopi = bo_ij->BO_pi;
+ bo_ij->C1dbopi = 1.000000;
bo_ij->C2dbopi = 0.000000;
bo_ij->C3dbopi = 0.000000;
bo_ij->C4dbopi = 0.000000;
- bo_ij->C1dbopi2 = bo_ij->BO_pi2;
+ bo_ij->C1dbopi2 = 1.000000;
bo_ij->C2dbopi2 = 0.000000;
bo_ij->C3dbopi2 = 0.000000;
bo_ij->C4dbopi2 = 0.000000;
diff --git a/src/USER-REAXC/reaxc_bond_orders.cpp b/src/USER-REAXC/reaxc_bond_orders.cpp
index 04cedf18a8..468164a2c0 100644
--- a/src/USER-REAXC/reaxc_bond_orders.cpp
+++ b/src/USER-REAXC/reaxc_bond_orders.cpp
@@ -418,12 +418,12 @@ void BO( reax_system *system, control_params *control, simulation_data *data,
bo_ij->C2dbo = 0.000000;
bo_ij->C3dbo = 0.000000;
- bo_ij->C1dbopi = bo_ij->BO_pi;
+ bo_ij->C1dbopi = 1.000000;
bo_ij->C2dbopi = 0.000000;
bo_ij->C3dbopi = 0.000000;
bo_ij->C4dbopi = 0.000000;
- bo_ij->C1dbopi2 = bo_ij->BO_pi2;
+ bo_ij->C1dbopi2 = 1.000000;
bo_ij->C2dbopi2 = 0.000000;
bo_ij->C3dbopi2 = 0.000000;
bo_ij->C4dbopi2 = 0.000000;
--
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