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Implement born_matrix in pair_lj96_cut.cpp

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Evangelos Voyiatzis
2023-02-20 16:38:41 +02:00
committed by GitHub
parent e1d013bf7b
commit a59e4a961b
1 changed files with 25 additions and 0 deletions
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25
src/EXTRA-PAIR/pair_lj96_cut.cpp
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@ -39,6 +39,7 @@ using namespace MathConst;
PairLJ96Cut::PairLJ96Cut(LAMMPS *lmp) : Pair(lmp)
{
respa_enable = 1;
born_matrix_enable = 1;
writedata = 1;
cut_respa = nullptr;
}
@ -682,3 +683,27 @@ double PairLJ96Cut::single(int /*i*/, int /*j*/, int itype, int jtype, double rs
offset[itype][jtype];
return factor_lj*philj;
}
/* ---------------------------------------------------------------------- */
void PairLJ96Cut::born_matrix(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
double /*factor_coul*/, double factor_lj, double &dupair,
double &du2pair)
{
double rinv, r2inv, r3inv, r6inv, du, du2;
r2inv = 1.0/rsq;
rinv = sqrt(r2inv);
r6inv = r2inv * r2inv * r2inv;
r3inv = r2inv * rinv;
// Reminder: lj1[i][j] = 36.0 * epsilon[i][j] * pow(sigma[i][j],9.0);
// Reminder: lj2[i][j] = 24.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
du = r6inv * rinv * (lj2[itype][jtype] - lj1[itype][jtype] * r3inv);
du2 = r6inv * r2inv * (10 * lj1[itype][jtype] * r6inv - 7 * lj2[itype][jtype]);
dupair = factor_lj * du;
du2pair = factor_lj * du2;
}