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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5720 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-02-22 22:50:40 +00:00
parent 2204858474
commit fc3dca692a
2 changed files with 2 additions and 2 deletions
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2
src/USER-REAXC/reaxc_types.h
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@ -748,7 +748,7 @@ typedef struct
/* bond order related storage */
real *total_bond_order;
real *Deltap, *Deltap_boc;
real *Delta, *Delta_lp, *Delta_lp_temp, *Delta_e, *Delta_boc, *Delta_val;
real *Delta, *Delta_lp, *Delta_lp_temp, *Delta_e, *Delta_boc, *Delta_val;
real *dDelta_lp, *dDelta_lp_temp;
real *nlp, *nlp_temp, *Clp, *vlpex;
rvec *dDeltap_self;

2
src/USER-REAXC/reaxc_valence_angles.cpp
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@ -345,7 +345,7 @@ void Valence_Angles( reax_system *system, control_params *control,
p_coa3 = system->reax_param.gp.l[38];
p_coa4 = system->reax_param.gp.l[30];
exp_coa2 = exp( p_coa2 * workspace->Delta_val[j] );
exp_coa2 = exp( p_coa2 * workspace->Delta_val[j] );
data->my_en.e_coa += e_coa =
p_coa1 / (1. + exp_coa2) *
exp( -p_coa3 * SQR(workspace->total_bond_order[i]-BOA_ij) ) *