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Implement born_matrix in pair_buck.cpp

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This commit is contained in:
Evangelos Voyiatzis
2023-02-18 10:24:08 +02:00
committed by GitHub
parent aa209e621d
commit ca7cb7bd0e
1 changed files with 29 additions and 0 deletions
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29
src/pair_buck.cpp
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@ -32,6 +32,7 @@ using namespace MathConst;
PairBuck::PairBuck(LAMMPS *lmp) : Pair(lmp)
{
born_matrix_enable = 1;
writedata = 1;
}
@ -400,6 +401,34 @@ double PairBuck::single(int /*i*/, int /*j*/, int itype, int jtype,
/* ---------------------------------------------------------------------- */
void PairBuck::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, r6inv, r7inv, r8inv, du, du2;
double r, rexp;
r = sqrt(rsq);
rexp = exp(-r*rhoinv[itype][jtype]);
r2inv = 1.0 / rsq;
rinv = sqrt(r2inv);
r6inv = r2inv * r2inv * r2inv;
r7inv = r6inv * rinv;
r8inv = r6inv * r2inv;
// Reminder: buck1[itype][jtype] = a[itype][jtype]/rho[itype][jtype];
// Reminder: buck2[itype][jtype] = 6.0*c[itype][jtype];
du = buck2[itype][jtype] * r7inv - buck1[itype][jtype] * rexp;
du2 = (buck1[itype][jtype] / rho[itype][jtype]) * rexp - 7 * buck2[itype][jtype] * r8inv;
dupair = factor_lj * du;
du2pair = factor_lj * du2;
}
/* ---------------------------------------------------------------------- */
void *PairBuck::extract(const char *str, int &dim)
{
dim = 2;