diff --git a/src/QEQ/fix_qeq_ctip.cpp b/src/QEQ/fix_qeq_ctip.cpp index 4a99b3cf88..8a4d41bfc6 100644 --- a/src/QEQ/fix_qeq_ctip.cpp +++ b/src/QEQ/fix_qeq_ctip.cpp @@ -21,6 +21,7 @@ #include "atom.h" #include "comm.h" #include "error.h" +#include "ewald_const.h" #include "force.h" #include "kspace.h" #include "math_const.h" @@ -34,17 +35,10 @@ #include using namespace LAMMPS_NS; +using namespace EwaldConst; using namespace MathConst; using namespace FixConst; -#define EWALD_F 1.12837917 -#define EWALD_P 0.3275911 -#define A1 0.254829592 -#define A2 -0.284496736 -#define A3 1.421413741 -#define A4 -1.453152027 -#define A5 1.061405429 - /* ---------------------------------------------------------------------- */ FixQEqCTIP::FixQEqCTIP(LAMMPS *lmp, int narg, char **arg) : @@ -91,8 +85,8 @@ void FixQEqCTIP::init() void FixQEqCTIP::extract_ctip() { - Pair *pair = force->pair_match("coul/ctip",1); - if (pair == nullptr) error->all(FLERR,"No pair coul/ctip for fix qeq/ctip"); + Pair *pair = force->pair_match("^coul/ctip",0); + if (pair == nullptr) error->all(FLERR,"No pair style coul/ctip for fix qeq/ctip"); int tmp; chi = (double *) pair->extract("chi",tmp); eta = (double *) pair->extract("eta",tmp); @@ -102,10 +96,9 @@ void FixQEqCTIP::extract_ctip() qmin = (double *) pair->extract("qmin",tmp); qmax = (double *) pair->extract("qmax",tmp); omega = (double *) pair->extract("omega",tmp); - if (chi == nullptr || eta == nullptr || gamma == nullptr - || zeta == nullptr || zcore == nullptr || qmin == nullptr || qmax == nullptr || omega == nullptr) - error->all(FLERR, - "Fix qeq/ctip could not extract params from pair coul/ctip"); + if (chi == nullptr || eta == nullptr || gamma == nullptr || zeta == nullptr || + zcore == nullptr || qmin == nullptr || qmax == nullptr || omega == nullptr) + error->all(FLERR, "Fix qeq/ctip could not extract all params from pair style coul/ctip"); }