ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

replaced pow by powint

Browse Source
This commit is contained in:
MAC_simon
2021-01-27 20:57:46 -05:00
parent 21cd69b5d7
commit 3ed1aa3a72
1 changed files with 15 additions and 15 deletions
Download Patch File Download Diff File Expand all files Collapse all files

30
src/USER-MISC/pair_wf_cut.cpp
View File

@ -109,13 +109,13 @@ void PairWFCut::compute(int eflag, int vflag)
if (rsq < cutsq[itype][jtype]) {
r2inv = 1.0/rsq;
r = sqrt(rsq);
rminv = pow(r2inv,mu[itype][jtype]);
rminv = MathSpecial::powint(r2inv,mu[itype][jtype]);
rm = sigma_mu[itype][jtype]*rminv - 1.0;
rn = rcmu[itype][jtype]*rminv - 1.0;
forcenm = 2.0*mu[itype][jtype] *sigma_mu[itype][jtype]*pow(rn,2.0*nu[itype][jtype])
+ 4.0*nm[itype][jtype] *rcmu[itype][jtype]*rm*pow(rn,2.0*nu[itype][jtype]-1.0);
fpair = factor_lj*e0nm[itype][jtype]*forcenm*pow(r2inv,mu[itype][jtype]+1.0);
forcenm = 2.0*mu[itype][jtype] *sigma_mu[itype][jtype]*MathSpecial::powint(rn,2*nu[itype][jtype])
+ 4.0*nm[itype][jtype] *rcmu[itype][jtype]*rm*MathSpecial::powint(rn,2*nu[itype][jtype]-1);
fpair = factor_lj*e0nm[itype][jtype]*forcenm*MathSpecial::powint(r2inv,mu[itype][jtype]+1);
f[i][0] += delx*fpair;
f[i][1] += dely*fpair;
@ -128,7 +128,7 @@ void PairWFCut::compute(int eflag, int vflag)
if (eflag) {
evdwl = e0nm[itype][jtype] *
(rm*pow(rn,2.0*nu[itype][jtype])) - offset[itype][jtype];
(rm*MathSpecial::powint(rn,2*nu[itype][jtype])) - offset[itype][jtype];
evdwl *= factor_lj;
}
@ -236,11 +236,11 @@ double PairWFCut::init_one(int i, int j)
if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
nm[i][j] = nu[i][j]*mu[i][j];
e0nm[i][j] = epsilon[i][j]*2.0*nu[i][j]*pow(cut[i][j]/sigma[i][j],2.0*mu[i][j])
*pow((1+2.0*nu[i][j])/(2.0*nu[i][j])/(pow(cut[i][j]/sigma[i][j],2.0*mu[i][j])-1.0),
2.0*nu[i][j]+1.0);
rcmu[i][j] = pow(cut[i][j],2.0*mu[i][j]);
sigma_mu[i][j] = pow(sigma[i][j], 2.0*mu[i][j]);
e0nm[i][j] = epsilon[i][j]*2.0*nu[i][j]*MathSpecial::powint(cut[i][j]/sigma[i][j],2*mu[i][j])
*MathSpecial::powint((1+2.0*nu[i][j])/(2.0*nu[i][j])/(MathSpecial::powint(cut[i][j]/sigma[i][j],2*mu[i][j])-1.0),
2*nu[i][j]+1);
rcmu[i][j] = MathSpecial::powint(cut[i][j],2*mu[i][j]);
sigma_mu[i][j] = MathSpecial::powint(sigma[i][j], 2*mu[i][j]);
if (offset_flag && (cut[i][j] > 0.0)) {
offset[i][j] = 0.0;
@ -378,14 +378,14 @@ double PairWFCut::single(int /*i*/, int /*j*/, int itype, int jtype,
r2inv = 1.0/rsq;
r = sqrt(rsq);
rminv = pow(r2inv,mu[itype][jtype]);
rminv =MathSpecial::powint(r2inv,mu[itype][jtype]);
rm = sigma_mu[itype][jtype]*rminv - 1.0;
rn = rcmu[itype][jtype]*rminv - 1.0;
forcenm = 2.0*mu[itype][jtype] *sigma_mu[itype][jtype]*pow(rn,2.0*nu[itype][jtype])
+ 4.0*nm[itype][jtype] *rcmu[itype][jtype]*rm*pow(rn,2.0*nu[itype][jtype]-1.0);
fforce = factor_lj*e0nm[itype][jtype]*forcenm*pow(r2inv,mu[itype][jtype]+1.0);
forcenm = 2.0*mu[itype][jtype] *sigma_mu[itype][jtype]*MathSpecial::powint(rn,2*nu[itype][jtype])
+ 4.0*nm[itype][jtype] *rcmu[itype][jtype]*rm*MathSpecial::powint(rn,2*nu[itype][jtype]-1);
fforce = factor_lj*e0nm[itype][jtype]*forcenm*MathSpecial::powint(r2inv,mu[itype][jtype]+1);
phinm = e0nm[itype][jtype] * rm*pow(rn,2.0*nu[itype][jtype]) -
phinm = e0nm[itype][jtype] * rm*MathSpecial::powint(rn,2*nu[itype][jtype]) -
offset[itype][jtype];
return factor_lj*phinm;
}