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added support for all unit styles except lj

This commit is contained in:
cdt1802 2020-01-11 16:32:00 +00:00
parent c06ba2b295
commit 869e2f0916
2 changed files with 16 additions and 9 deletions
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23
src/MESOCNT/pair_mesocnt.cpp
View File

@ -486,12 +486,19 @@ void PairMesoCNT::coeff(int narg, char **arg)
phi_file = arg[6];
usemi_file = arg[7];
// units
// units, eV to energy unit conversion
ang = force->angstrom;
ang_inv = 1.0 / ang;
e = force->qelectron;
e_inv = 1.0 / e;
funit = e * ang_inv;
if (strcmp(update->unit_style,"lj") == 0)
error->all(FLERR,"mesoCNT does not support lj units");
else if (strcmp(update->unit_style,"real") == 0) eunit = 23.06054966;
else if (strcmp(update->unit_style,"metal") == 0) eunit = 1.0;
else if (strcmp(update->unit_style,"si") == 0) eunit = 1.6021765e-19;
else if (strcmp(update->unit_style,"cgs") == 0) eunit = 1.6021765e-12;
else if (strcmp(update->unit_style,"electron") == 0) eunit = 3.674932248e-2;
else if (strcmp(update->unit_style,"micro") == 0) eunit = 1.6021765e-4;
else if (strcmp(update->unit_style,"nano") == 0) eunit = 1.6021765e2;
funit = eunit * ang_inv;
// potential variables
r = 1.421 * 3 * n / MY_2PI * ang;
@ -1558,7 +1565,7 @@ void PairMesoCNT::weight(const double *r1, const double *r2,
dr = sqrt(0.25*distsq3(r1,r2) + rsq);
dp = sqrt(0.25*distsq3(p1,p2) + rsq);
rhoc = dr + dp + rc;
rhomin = 2.0e-9;
rhomin = 20.0 * ang;
rho = sqrt(distsq3(r,p));
frac = 1.0 / (rhoc - rhomin);
@ -1620,7 +1627,7 @@ void PairMesoCNT::finf(const double *param, double &evdwl, double **f)
f[1][1] = 0;
f[0][2] = ubar * funit;
f[1][2] = -f[0][2];
evdwl = ubar * delxi * e;
evdwl = ubar * delxi * eunit;
}
// non-parallel case
@ -1725,7 +1732,7 @@ void PairMesoCNT::finf(const double *param, double &evdwl, double **f)
f[1][1] = lr_inv * (-dalpha_u + xi1*cy) * funit;
f[0][2] = gamma * dzeta_phi1 * funit;
f[1][2] = -gamma * dzeta_phi2 * funit;
evdwl = u * e;
evdwl = u * eunit;
}
}
@ -1828,7 +1835,7 @@ void PairMesoCNT::fsemi(const double *param, double &evdwl,
f[1][1] = l_inv * (xi1*cy - dalpha_ubar) * funit;
f[0][2] = l_inv * (cz2 + ubar - xi2*cz1) * funit;
f[1][2] = l_inv * (xi1*cz1 - cz2 - ubar) * funit;
evdwl = ubar * e;
evdwl = ubar * eunit;
fend = theta * jxi * funit;
}

2
src/MESOCNT/pair_mesocnt.h
View File

@ -29,7 +29,7 @@ class PairMesoCNT : public Pair {
int **reduced_neighlist,**nchainlist,**endlist;
int ***chainlist;
double ang,ang_inv,e,e_inv,funit;
double ang,ang_inv,eunit,funit;
double r,rsq,d,rc,rcsq,rc0,cutoff,cutoffsq;
double r_ang,rsq_ang,d_ang,rc_ang,rcsq_ang,cutoff_ang,cutoffsq_ang;
double sig,comega,ctheta;