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Added corrections to code 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5674 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2011-02-19 21:34:59 +00:00
parent 79ec2261bb
commit eba3682f98
5 changed files with 10 additions and 6 deletions
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2
src/USER-REAXC/reaxc_allocate.cpp
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@ -176,6 +176,7 @@ void DeAllocate_Workspace( control_params *control, storage *workspace )
sfree( workspace->dDelta_lp_temp, "dDelta_lp_temp" );
sfree( workspace->Delta_e, "Delta_e" );
sfree( workspace->Delta_boc, "Delta_boc" );
sfree( workspace->Delta_val, "Delta_val" );
sfree( workspace->nlp, "nlp" );
sfree( workspace->nlp_temp, "nlp_temp" );
sfree( workspace->Clp, "Clp" );
@ -311,6 +312,7 @@ int Allocate_Workspace( reax_system *system, control_params *control,
smalloc( total_real, "dDelta_lp_temp", comm );
workspace->Delta_e = (real*) smalloc( total_real, "Delta_e", comm );
workspace->Delta_boc = (real*) smalloc( total_real, "Delta_boc", comm );
workspace->Delta_val = (real*) smalloc( total_real, "Delta_val", comm );
workspace->nlp = (real*) smalloc( total_real, "nlp", comm );
workspace->nlp_temp = (real*) smalloc( total_real, "nlp_temp", comm );
workspace->Clp = (real*) smalloc( total_real, "Clp", comm );

2
src/USER-REAXC/reaxc_bond_orders.cpp
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@ -1137,6 +1137,8 @@ void BO( reax_system *system, control_params *control, simulation_data *data,
workspace->Delta_e[j] = workspace->total_bond_order[j] - sbp_j->valency_e;
workspace->Delta_boc[j] = workspace->total_bond_order[j] -
sbp_j->valency_boc;
workspace->Delta_val[j] = workspace->total_bond_order[j] -
sbp_j->valency_val;
workspace->vlpex[j] = workspace->Delta_e[j] -
2.0 * (int)(workspace->Delta_e[j]/2.0);

6
src/USER-REAXC/reaxc_nonbonded.cpp
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@ -116,9 +116,9 @@ void vdW_Coulomb_Energy( reax_system *system, control_params *control,
e_vdW = twbp->D * (exp1 - 2.0 * exp2);
data->my_en.e_vdW += Tap * e_vdW;
CEvd = dTap * e_vdW -
Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2);
Tap * twbp->D * (twbp->alpha / twbp->r_vdW) * (exp1 - exp2) / r_ij;
}
if(system->reax_param.gp.vdw_type==2 || system->reax_param.gp.vdw_type==3)
@ -127,7 +127,7 @@ void vdW_Coulomb_Energy( reax_system *system, control_params *control,
data->my_en.e_vdW += Tap * e_core;
de_core = -(twbp->acore/twbp->rcore) * e_core;
CEvd += dTap * e_core + Tap * de_core;
CEvd += dTap * e_core + Tap * de_core / r_ij;
}
/*Coulomb Calculations*/

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;
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;

4
src/USER-REAXC/reaxc_valence_angles.cpp
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@ -235,7 +235,7 @@ void Valence_Angles( reax_system *system, control_params *control,
if( (j < system->n) && (BOA_jk > 0.0) &&
(bo_ij->BO * bo_jk->BO > SQR(control->thb_cut)/*0*/) ) {
(bo_ij->BO * bo_jk->BO > SQR(control->thb_cut)/*0*/) ) {
r_jk = pbond_jk->d;
thbh = &( system->reax_param.thbp[ type_i ][ type_j ][ type_k ] );
@ -343,7 +343,7 @@ 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_boc[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) ) *