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

This commit is contained in:
Axel Kohlmeyer 2018-03-12 12:15:37 -04:00
parent 35abbab966
commit b2c8c40204
2 changed files with 4 additions and 4 deletions
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4
src/USER-OMP/reaxc_bond_orders_omp.cpp
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@ -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;

4
src/USER-REAXC/reaxc_bond_orders.cpp
View File

@ -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;