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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13861 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-08-10 23:50:55 +00:00
parent 76cfa65725
commit 5f76611ecf
43 changed files with 482 additions and 538 deletions
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22
src/USER-REAXC/reaxc_forces.cpp
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@ -171,9 +171,9 @@ void Validate_Lists( reax_system *system, storage *workspace, reax_list **lists,
}
real Compute_H( real r, real gamma, real *ctap )
double Compute_H( double r, double gamma, double *ctap )
{
real taper, dr3gamij_1, dr3gamij_3;
double taper, dr3gamij_1, dr3gamij_3;
taper = ctap[7] * r + ctap[6];
taper = taper * r + ctap[5];
@ -189,10 +189,10 @@ real Compute_H( real r, real gamma, real *ctap )
}
real Compute_tabH( real r_ij, int ti, int tj )
double Compute_tabH( double r_ij, int ti, int tj )
{
int r, tmin, tmax;
real val, dif, base;
double val, dif, base;
LR_lookup_table *t;
tmin = MIN( ti, tj );
@ -202,7 +202,7 @@ real Compute_tabH( real r_ij, int ti, int tj )
/* cubic spline interpolation */
r = (int)(r_ij * t->inv_dx);
if( r == 0 ) ++r;
base = (real)(r+1) * t->dx;
base = (double)(r+1) * t->dx;
dif = r_ij - base;
val = ((t->ele[r].d*dif + t->ele[r].c)*dif + t->ele[r].b)*dif +
t->ele[r].a;
@ -221,7 +221,7 @@ void Init_Forces( reax_system *system, control_params *control,
int Htop, btop_i, btop_j, num_bonds, num_hbonds;
int ihb, jhb, ihb_top, jhb_top;
int local, flag, renbr;
real r_ij, cutoff;
double r_ij, cutoff;
sparse_matrix *H;
reax_list *far_nbrs, *bonds, *hbonds;
single_body_parameters *sbp_i, *sbp_j;
@ -388,7 +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 cutoff;
double cutoff;
reax_list *far_nbrs, *bonds, *hbonds;
single_body_parameters *sbp_i, *sbp_j;
two_body_parameters *twbp;
@ -531,10 +531,10 @@ void Estimate_Storages( reax_system *system, control_params *control,
int type_i, type_j;
int ihb, jhb;
int local;
real cutoff;
real r_ij;
real C12, C34, C56;
real BO, BO_s, BO_pi, BO_pi2;
double cutoff;
double r_ij;
double C12, C34, C56;
double BO, BO_s, BO_pi, BO_pi2;
reax_list *far_nbrs;
single_body_parameters *sbp_i, *sbp_j;
two_body_parameters *twbp;