diff --git a/src/USER-OMP/reaxc_bond_orders_omp.cpp b/src/USER-OMP/reaxc_bond_orders_omp.cpp index 9b863e89844c0c106173a63de2d5eae4c0fd263e..e0bd5e9f94cd36a9af5422ae597a0b10e0a067af 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 04cedf18a8e5d7c49699e48a1595fdc220503ed5..468164a2c0007ad7bb16a0ab778082f9f6348ffa 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;