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This commit is contained in:
Axel Kohlmeyer
2020-08-04 07:17:28 -04:00
parent 357716ec4c
commit e860779fa0
1 changed files with 13 additions and 18 deletions
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31
src/DIPOLE/pair_lj_long_dipole_long.cpp
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@ -489,18 +489,18 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag)
if (eflag) ecoul = G0*B0+G1*B1+G2*B2;
if (ni > 0) { // adj part, eqn 2.13
force_coul -= (f = qqrd2e*(1.0-special_coul[ni])/r)*(
(3.0*G1+15.0*G2*r2inv)*r2inv+G0)*r2inv;
(3.0*G1+15.0*G2*r2inv)*r2inv+G0)*r2inv;
if (eflag)
ecoul -= f*((G1+3.0*G2*r2inv)*r2inv+G0);
B1 -= f*r2inv;
}
B0 = mudj+qj*B1; B3 = -qi*B1+mudi; // position independent
if (ni > 0) B0 -= f*3.0*mudj*r2inv*r2inv/B2;
if (ni > 0) B3 -= f*3.0*mudi*r2inv*r2inv/B2;
if (ni > 0) B0 -= f*3.0*mudj*r2inv*r2inv/B2;
if (ni > 0) B3 -= f*3.0*mudi*r2inv*r2inv/B2;
force_d[0] = B0*mui[0]+B3*muj[0]; // force contribs
force_d[1] = B0*mui[1]+B3*muj[1];
force_d[2] = B0*mui[2]+B3*muj[2];
if (ni > 0) {
if (ni > 0) {
ti[0] -= f*(3.0*mudj*r2inv*r2inv*d[0]/B2+(qj*r2inv*d[0]-muj[0]*r2inv));
ti[1] -= f*(3.0*mudj*r2inv*r2inv*d[1]/B2+(qj*r2inv*d[1]-muj[1]*r2inv));
ti[2] -= f*(3.0*mudj*r2inv*r2inv*d[2]/B2+(qj*r2inv*d[2]-muj[2]*r2inv));
@ -509,7 +509,7 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag)
tj[1] -= f*(3.0*mudi*r2inv*r2inv*d[1]/B2-(qi*r2inv*d[1]+mui[1]*r2inv));
tj[2] -= f*(3.0*mudi*r2inv*r2inv*d[2]/B2-(qi*r2inv*d[2]+mui[2]*r2inv));
}
}
}
} // table real space
} else {
force_coul = ecoul = 0.0;
@ -525,31 +525,27 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag)
force_lj =
(rn*=rn)*lj1i[typej]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq;
if (eflag) evdwl = rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2;
}
else { // special case
} else { // special case
double f = special_lj[ni], t = rn*(1.0-f);
force_lj = f*(rn *= rn)*lj1i[typej]-
g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[typej];
if (eflag) evdwl =
f*rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[typej];
f*rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[typej];
}
}
else { // cut lj
} else { // cut lj
double rn = r2inv*r2inv*r2inv;
if (ni < 0) {
force_lj = rn*(rn*lj1i[typej]-lj2i[typej]);
if (eflag) evdwl = rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej];
}
else { // special case
} else { // special case
double f = special_lj[ni];
force_lj = f*rn*(rn*lj1i[typej]-lj2i[typej]);
if (eflag) evdwl = f*(
rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]);
rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]);
}
}
force_lj *= r2inv;
}
else force_lj = evdwl = 0.0;
} else force_lj = evdwl = 0.0;
fpair = force_coul+force_lj; // force
if (newton_pair || j < nlocal) {
@ -564,8 +560,7 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag)
tqj[0] += muj[1]*tj[2]-muj[2]*tj[1];
tqj[1] += muj[2]*tj[0]-muj[0]*tj[2];
tqj[2] += muj[0]*tj[1]-muj[1]*tj[0];
}
else {
} else {
fi[0] += fx = d[0]*fpair+force_d[0]; // force
fi[1] += fy = d[1]*fpair+force_d[1];
fi[2] += fz = d[2]*fpair+force_d[2];
@ -575,7 +570,7 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag)
}
if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
evdwl,ecoul,fx,fy,fz,d[0],d[1],d[2]);
evdwl,ecoul,fx,fy,fz,d[0],d[1],d[2]);
}
}