diff --git a/src/pair_lj_cubic.cpp b/src/pair_lj_cubic.cpp index 97f82b39c3cb7554c3b7988c4dd980caeb688803..13f6e479e4c882ea2fb622a4edc1e073a78bae8e 100644 --- a/src/pair_lj_cubic.cpp +++ b/src/pair_lj_cubic.cpp @@ -34,6 +34,15 @@ using namespace LAMMPS_NS; #define MIN(a,b) ((a) < (b) ? (a) : (b)) #define MAX(a,b) ((a) > (b) ? (a) : (b)) +// LJ quantities scaled by epsilon and rmin = sigma*2^1/6 + +const double PairLJCubic::rt6two = 1.1224621; // 2^1/6 +const double PairLJCubic::s = 1.1086834; // inflection point = (13/7)^1/6 +const double PairLJCubic::phis = -0.7869823; // energy at s +const double PairLJCubic::dphids = 2.6899009; // gradient at s +const double PairLJCubic::a3 = 27.93357; // cubic coefficient +const double PairLJCubic::sm = 1.5475375; // cubic cutoff = s*67/48 + /* ---------------------------------------------------------------------- */ PairLJCubic::PairLJCubic(LAMMPS *lmp) : Pair(lmp) {} diff --git a/src/pair_lj_cubic.h b/src/pair_lj_cubic.h index 25b8d903442ec23f7ec1abc03ff72ead386531dc..f8afb8e02cdadc4b3d04e641288b0efec68c6f8d 100644 --- a/src/pair_lj_cubic.h +++ b/src/pair_lj_cubic.h @@ -45,12 +45,12 @@ class PairLJCubic : public Pair { // LJ quantities scaled by epsilon and rmin = sigma*2^1/6 - static const double rt6two = 1.1224621; // 2^1/6 - static const double s = 1.1086834; // inflection point = (13/7)^1/6 - static const double phis = -0.7869823; // energy at s - static const double dphids = 2.6899009; // gradient at s - static const double a3 = 27.93357; // cubic coefficient - static const double sm = 1.5475375; // cubic cutoff = s*67/48 + static const double rt6two; // 2^1/6 + static const double s; // inflection point = (13/7)^1/6 + static const double phis; // energy at s + static const double dphids; // gradient at s + static const double a3; // cubic coefficient + static const double sm; // cubic cutoff = s*67/48 void allocate(); };