reaxff corrected bond order bugfix from Tomáš Trnka trnka@scm.com posted on lammps-users

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;

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;