diff --git a/sPuReMD/src/forces.c b/sPuReMD/src/forces.c index 0d9ae4000d0246be0e1485ad3c022ab60d028d8f..34c78b7902f10f749b4ab2dae88805a417786f87 100644 --- a/sPuReMD/src/forces.c +++ b/sPuReMD/src/forces.c @@ -488,11 +488,11 @@ static void Init_Charge_Matrix_Remaining_Entries( reax_system *system, for ( i = 0; i < system->N; ++i ) { H->j[*Htop] = i; - H->val[*Htop] = -1.0; + H->val[*Htop] = 1.0; *Htop = *Htop + 1; H_sp->j[*H_sp_top] = i; - H_sp->val[*H_sp_top] = -1.0; + H_sp->val[*H_sp_top] = 1.0; *H_sp_top = *H_sp_top + 1; } @@ -510,11 +510,11 @@ static void Init_Charge_Matrix_Remaining_Entries( reax_system *system, H_sp->start[system->N + i + 1] = *H_sp_top; H->j[*Htop] = i; - H->val[*Htop] = -1.0; + H->val[*Htop] = 1.0; *Htop = *Htop + 1; H_sp->j[*H_sp_top] = i; - H_sp->val[*H_sp_top] = -1.0; + H_sp->val[*H_sp_top] = 1.0; *H_sp_top = *H_sp_top + 1; for ( pj = Start_Index(i, far_nbrs); pj < End_Index(i, far_nbrs); ++pj ) @@ -583,11 +583,11 @@ static void Init_Charge_Matrix_Remaining_Entries( reax_system *system, for ( i = system->N + 1; i < system->N_cm - 1; ++i ) { H->j[*Htop] = i; - H->val[*Htop] = -1.0; + H->val[*Htop] = 1.0; *Htop = *Htop + 1; H_sp->j[*H_sp_top] = i; - H_sp->val[*H_sp_top] = -1.0; + H_sp->val[*H_sp_top] = 1.0; *H_sp_top = *H_sp_top + 1; }