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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5011 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-10-07 21:54:13 +00:00
parent becdcdb27d
commit 8cc883f2b4
4 changed files with 52 additions and 24 deletions
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50
src/KSPACE/pair_born_coul_long.cpp
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@ -291,9 +291,9 @@ double PairBornCoulLong::init_one(int i, int j)
born3[i][j] = 8.0*d[i][j];
if (offset_flag) {
double rexp = exp(-cut_lj[i][j]/rho[i][j]);
offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut_lj[i][j],6.0)
+ d[i][j]/pow(cut_lj[i][j],8.0);
double rexp = exp(-cut_lj[i][j]*rhoinv[i][j]);
offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut_lj[i][j],6.0) +
d[i][j]/pow(cut_lj[i][j],8.0);
} else offset[i][j] = 0.0;
cut_ljsq[j][i] = cut_ljsq[i][j];
@ -307,6 +307,39 @@ double PairBornCoulLong::init_one(int i, int j)
born3[j][i] = born3[i][j];
offset[j][i] = offset[i][j];
// compute I,J contribution to long-range tail correction
// count total # of atoms of type I and J via Allreduce
if (tail_flag) {
int *type = atom->type;
int nlocal = atom->nlocal;
double count[2],all[2];
count[0] = count[1] = 0.0;
for (int k = 0; k < nlocal; k++) {
if (type[k] == i) count[0] += 1.0;
if (type[k] == j) count[1] += 1.0;
}
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;
double rc = cut_lj[i][j];
double rc2 = rc*rc;
double rc3 = rc2*rc;
double rc5 = rc3*rc2;
etail_ij = 2.0*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] *
(-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));
}
return cut;
}
@ -442,9 +475,9 @@ double PairBornCoulLong::single(int i, int j, int itype, int jtype,
if (rsq < cut_ljsq[itype][jtype]) {
r6inv = r2inv*r2inv*r2inv;
r = sqrt(rsq);
rexp = exp(-r*rhoinv[itype][jtype]);
forceborn = born1[itype][jtype]*r*rexp - born2[itype][jtype]*r6inv
+ born3[itype][jtype]*r2inv*r6inv;
rexp = exp((sigma[itype][jtype]-r)*rhoinv[itype][jtype]);
forceborn = born1[itype][jtype]*r*rexp - born2[itype][jtype]*r6inv +
born3[itype][jtype]*r2inv*r6inv;
} else forceborn = 0.0;
fforce = (forcecoul + factor_lj*forceborn) * r2inv;
@ -455,8 +488,8 @@ double PairBornCoulLong::single(int i, int j, int itype, int jtype,
eng += phicoul;
}
if (rsq < cut_ljsq[itype][jtype]) {
phiborn = a[itype][jtype]*rexp - c[itype][jtype]*r6inv
+ d[itype][jtype]*r2inv*r6inv - offset[itype][jtype];
phiborn = a[itype][jtype]*rexp - c[itype][jtype]*r6inv +
d[itype][jtype]*r2inv*r6inv - offset[itype][jtype];
eng += factor_lj*phiborn;
}
return eng;
@ -469,4 +502,3 @@ void *PairBornCoulLong::extract(char *str)
if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
return NULL;
}

17
src/pair_born.cpp
View File

@ -64,7 +64,7 @@ void PairBorn::compute(int eflag, int vflag)
{
int i,j,ii,jj,inum,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
double rsq,r2inv,r6inv,force_tf,factor_lj;
double rsq,r2inv,r6inv,forceborn,factor_lj;
double r,rexp;
int *ilist,*jlist,*numneigh,**firstneigh;
@ -247,9 +247,9 @@ double PairBorn::init_one(int i, int j)
born3[i][j] = 8.0*d[i][j];
if (offset_flag) {
double rexp = exp((sigma[i][j]-cut_lj[i][j])*rhoinv[i][j]);
offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut_lj[i][j],6.0) +
d[i][j]/pow(cut_lj[i][j],8.0);
double rexp = exp((sigma[i][j]-cut[i][j])*rhoinv[i][j]);
offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut[i][j],6.0) +
d[i][j]/pow(cut[i][j],8.0);
} else offset[i][j] = 0.0;
a[j][i] = a[i][j];
@ -281,15 +281,16 @@ double PairBorn::init_one(int i, int j)
double rho1 = rho[i][j];
double rho2 = rho1*rho1;
double rho3 = rho2*rho1;
double rc = sigma[i][j] - cut[i][j];
double rc = cut[i][j];
double rc2 = rc*rc;
double rc3 = rc2*rc;
double rc5 = rc3*rc2;
etail_ij = 2.0*PI*all[0]*all[1] *
(a[i][j]*exp(-rc/rho1)*rho1* (rc2 + 2.0*rho1*rc + 2.0*rho2) -
(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] *
(-a[i][j]*exp(-rc/rho1) *
(-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));
}
@ -396,7 +397,7 @@ double PairBorn::single(int i, int j, int itype, int jtype,
rexp = exp((sigma[itype][jtype]-r)*rhoinv[itype][jtype]);
forceborn = born1[itype][jtype]*r*rexp - born2[itype][jtype]*r6inv +
born3[itype][jtype]*r2inv*r6inv;
fforce = factor_lj*force_born*r2inv;
fforce = factor_lj*forceborn*r2inv;
phiborn = a[itype][jtype]*rexp - c[itype][jtype]*r6inv +
d[itype][jtype]*r2inv*r6inv - offset[itype][jtype];

1
src/pair_born.h
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@ -42,7 +42,6 @@ class PairBorn : public Pair {
double cut_global;
double **cut;
double **a,**rho,**sigma,**c, **d;
double **rhoinv,**tf1,**tf2,**tf3,**offset;
double **rhoinv,**born1,**born2,**born3,**offset;
void allocate();

8
src/pair_gauss.cpp
View File

@ -12,7 +12,7 @@
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Sai Jayaraman (University of Notre Dame)
Contributing author: Sai Jayaraman (U Notre Dame)
------------------------------------------------------------------------- */
#include "math.h"
@ -104,7 +104,6 @@ void PairGauss::compute(int eflag, int vflag)
r = sqrt(rsq);
forcelj = - 2.0*a[itype][jtype]*b[itype][jtype] * rsq *
exp(-b[itype][jtype]*rsq);
if (r < 0.00001) forcelj = 0.0;
fpair = forcelj*r2inv;
f[i][0] += delx*fpair;
@ -116,11 +115,9 @@ void PairGauss::compute(int eflag, int vflag)
f[j][2] -= delz*fpair;
}
if (eflag) {
if (eflag)
evdwl = -(a[itype][jtype]*exp(-b[itype][jtype]*rsq) -
offset[itype][jtype]);
evdwl *= MAX(EPSILON,latscale);
}
if (evflag) ev_tally(i,j,nlocal,newton_pair,
evdwl,0.0,fpair,delx,dely,delz);
@ -312,7 +309,6 @@ double PairGauss::single(int i, int j, int itype, int jtype, double rsq,
r2inv = 1.0/rsq;
philj = -(a[itype][jtype]*exp(-b[itype][jtype]*rsq) - offset[itype][jtype]);
philj *= MAX(eps,latscale);
forcelj = -2.0*a[itype][jtype]*b[itype][jtype]*rsq*exp(-b[itype][jtype]*rsq);
fforce = forcelj*r2inv;