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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7133 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-10-20 00:11:49 +00:00
parent 55b951bed0
commit f90ce18f3d
83 changed files with 293 additions and 271 deletions
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7
src/pair_born.cpp
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@ -24,10 +24,12 @@
#include "comm.h"
#include "force.h"
#include "neigh_list.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace MathConst;
/* ---------------------------------------------------------------------- */
@ -269,7 +271,6 @@ double PairBorn::init_one(int i, int j)
}
MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
double PI = 4.0*atan(1.0);
double rho1 = rho[i][j];
double rho2 = rho1*rho1;
double rho3 = rho2*rho1;
@ -277,11 +278,11 @@ double PairBorn::init_one(int i, int j)
double rc2 = rc*rc;
double rc3 = rc2*rc;
double rc5 = rc3*rc2;
etail_ij = 2.0*PI*all[0]*all[1] *
etail_ij = 2.0*MY_PI*all[0]*all[1] *
(a[i][j]*exp((sigma[i][j]-rc)/rho1)*rho1*
(rc2 + 2.0*rho1*rc + 2.0*rho2) -
c[i][j]/(3.0*rc3) + d[i][j]/(5.0*rc5));
ptail_ij = (-1/3.0)*2.0*PI*all[0]*all[1] *
ptail_ij = (-1/3.0)*2.0*MY_PI*all[0]*all[1] *
(-a[i][j]*exp((sigma[i][j]-rc)/rho1) *
(rc3 + 3.0*rho1*rc2 + 6.0*rho2*rc + 6.0*rho3) +
2.0*c[i][j]/rc3 - 8.0*d[i][j]/(5.0*rc5));