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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11912 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-05-06 15:13:52 +00:00
parent 3a046a66ad
commit d353f8b729
19 changed files with 51 additions and 706 deletions
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10
src/USER-REAXC/reaxc_forces.cpp
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@ -28,7 +28,6 @@
#include "reaxc_forces.h"
#include "reaxc_bond_orders.h"
#include "reaxc_bonds.h"
#include "reaxc_basic_comm.h"
#include "reaxc_hydrogen_bonds.h"
#include "reaxc_io_tools.h"
#include "reaxc_list.h"
@ -120,8 +119,6 @@ void Validate_Lists( reax_system *system, storage *workspace, reax_list **lists,
{
int i, comp, Hindex;
reax_list *bonds, *hbonds;
reallocate_data *realloc;
realloc = &(workspace->realloc);
double saferzone = system->saferzone;
@ -391,7 +388,7 @@ void Init_Forces_noQEq( reax_system *system, control_params *control,
int btop_i, btop_j, num_bonds, num_hbonds;
int ihb, jhb, ihb_top, jhb_top;
int local, flag, renbr;
real r_ij, cutoff;
real cutoff;
reax_list *far_nbrs, *bonds, *hbonds;
single_body_parameters *sbp_i, *sbp_j;
two_body_parameters *twbp;
@ -468,7 +465,6 @@ void Init_Forces_noQEq( reax_system *system, control_params *control,
if( flag ) {
type_j = atom_j->type;
if (type_j < 0) continue;
r_ij = nbr_pj->d;
sbp_j = &(system->reax_param.sbp[type_j]);
twbp = &(system->reax_param.tbp[type_i][type_j]);
@ -536,7 +532,7 @@ void Estimate_Storages( reax_system *system, control_params *control,
int ihb, jhb;
int local;
real cutoff;
real r_ij, r2;
real r_ij;
real C12, C34, C56;
real BO, BO_s, BO_pi, BO_pi2;
reax_list *far_nbrs;
@ -604,8 +600,6 @@ void Estimate_Storages( reax_system *system, control_params *control,
/* uncorrected bond orders */
if( nbr_pj->d <= control->bond_cut ) {
r2 = SQR(r_ij);
if( sbp_i->r_s > 0.0 && sbp_j->r_s > 0.0) {
C12 = twbp->p_bo1 * pow( r_ij / twbp->r_s, twbp->p_bo2 );
BO_s = (1.0 + control->bo_cut) * exp( C12 );