Update pair_lj_improved_cut.cpp

Corrected energy calculation for r-RESPA
2025-04-18 13:48:10 +02:00
parent 95a0c0a69a
commit 8adc2d3391
1 changed files with 6 additions and 0 deletions
--- a/src/EXTRA-PAIR/pair_lj_improved_cut.cpp
+++ b/src/EXTRA-PAIR/pair_lj_improved_cut.cpp
@ -531,6 +531,12 @@ void PairLJImprovedCut::compute_outer(int eflag, int vflag)

        if (eflag) {

+
+          r = sqrt(rsq);
+
+          rx = r / rm[itype][jtype];
+          n_x = alpha[itype][jtype] * rx * rx + beta[itype][jtype];
+
          ilj1 = epsilon[itype][jtype] * gamma[itype][jtype] * pow(1 / rx, n_x) /
              (n_x - gamma[itype][jtype]);
          ilj2 = -epsilon[itype][jtype] * n_x * pow(1 / rx, gamma[itype][jtype]) /