Commit c81aca35 authored by vmohles's avatar vmohles
Browse files

Update fix_eco_force.h

parent df11b2b3
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+4 −2
Changes for src/MISC/fix_eco_force.h: 4 added lines, 2 removed lines.
Original line number Diff line number Diff line
@@ -24,15 +24,17 @@ FixStyle(eco/force,FixECOForce)

namespace LAMMPS_NS {

#define FIX_ECO_FORCE_MAX_NEIGHBORS 24

class FixECOForce : public Fix {
  public:
    struct Nbr {
      int n;                    // # of neighbors
      tagint id[24];            // IDs of each neighbor
      tagint id[FIX_ECO_FORCE_MAX_NEIGHBORS];       // IDs of each neighbor
                                // if center atom is owned, these are local IDs
                                // if center atom is ghost, these are global IDs
      double duchi;             // potential derivative
      double delta[24][3];      // difference vectors
      double delta[FIX_ECO_FORCE_MAX_NEIGHBORS][3]; // difference vectors
      double real_phi[2][3];    // real part of wave function
      double imag_phi[2][3];    // imaginary part of wave function
    };