jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Changed default for threebody bond order product cutoff 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8149 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2012-05-22 17:54:06 +00:00
parent d29254cd40
commit da8dd3b792
4 changed files with 8 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
src/USER-REAXC/pair_reax_c.cpp
View File

@ -189,6 +189,7 @@ void PairReaxC::settings(int narg, char **arg)
control->bond_cut = 5.;
control->hbond_cut = 7.50;
control->thb_cut = 0.001;
control->thb_cutsq = 0.00001;
out_control->write_steps = 0;
out_control->traj_method = 0;

5
src/USER-REAXC/reaxc_control.cpp
View File

@ -73,6 +73,7 @@ char Read_Control_File( char *control_file, control_params* control,
control->bond_cut = 5.0;
control->bg_cut = 0.3;
control->thb_cut = 0.001;
control->thb_cutsq = 0.00001;
control->hbond_cut = 0.0;
control->tabulate = 0;
@ -210,6 +211,10 @@ char Read_Control_File( char *control_file, control_params* control,
val = atof(tmp[1]);
control->thb_cut = val;
}
else if( strcmp(tmp[0], "thb_cutoff_sq") == 0 ) {
val = atof(tmp[1]);
control->thb_cutsq = val;
}
else if( strcmp(tmp[0], "hbond_cutoff") == 0 ) {
val = atof( tmp[1] );
control->hbond_cut = val;

1
src/USER-REAXC/reaxc_types.h
View File

@ -527,6 +527,7 @@ typedef struct
real bg_cut;
real bo_cut;
real thb_cut;
real thb_cutsq;
int tabulate;

2
src/USER-REAXC/reaxc_valence_angles.cpp
View File

@ -245,7 +245,7 @@ void Valence_Angles( reax_system *system, control_params *control,
if( (j < system->n) && (BOA_jk > 0.0) &&
(bo_ij->BO > control->thb_cut) &&
(bo_jk->BO > control->thb_cut) &&
(bo_ij->BO * bo_jk->BO > 0.001) ) {
(bo_ij->BO * bo_jk->BO > control->thb_cutsq) ) {
r_jk = pbond_jk->d;
thbh = &( system->reax_param.thbp[ type_i ][ type_j ][ type_k ] );