Commit b2c8c402 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

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

parent 35abbab9

src/USER-OMP/reaxc_bond_orders_omp.cpp

+2 −2
Original line number Diff line number Diff line
@@ -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

+2 −2
Original line number Diff line number Diff line
@@ -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;

CRA Git | Maintained and supported by SUSTech CRA and CCSE