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use morse interaction energy from bond style morse not pair style morse

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This commit is contained in:
Axel Kohlmeyer
2022-10-04 07:02:44 -04:00
parent 4a06559da5
commit f2b3d8e8c3
2 changed files with 7 additions and 6 deletions
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8
src/MISC/pair_list.cpp
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@ -168,11 +168,11 @@ void PairList::compute(int eflag, int vflag)
} else if (par.style == MORSE) {
const double r = sqrt(rsq);
const double dr = par.param.morse.r0 - r;
const double dexp = exp(par.param.morse.alpha * dr);
const double dr = r - par.param.morse.r0;
const double dexp = exp(-par.param.morse.alpha * dr);
fpair = 2.0 * par.param.morse.d0 * par.param.morse.alpha * (dexp * dexp - dexp) / r;
if (eflag_either) epair = par.param.morse.d0 * (dexp * dexp - 2.0 * dexp) - par.offset;
if (eflag_either) epair = par.param.morse.d0 * (dexp * dexp - 2.0 * dexp + 1.0) - par.offset;
} else if (par.style == LJ126) {
@ -385,7 +385,7 @@ void PairList::init_style()
} else if (par.style == MORSE) {
const double dr = par.param.morse.r0 - sqrt(par.cutsq);
const double dexp = exp(par.param.morse.alpha * dr);
par.offset = par.param.morse.d0 * (dexp * dexp - 2.0 * dexp);
par.offset = par.param.morse.d0 * (dexp * dexp - 2.0 * dexp - 1.0);
} else if (par.style == LJ126) {
const double r6inv = par.cutsq * par.cutsq * par.cutsq;