From b2c8c402046d3d26cb0516d5aed908534734f683 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer 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?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- 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;