fix_latte unpdated (a58f7631) · Commits · 郑智淋 / lammps

src/LATTE/fix_latte.cpp

+4 −2

Original line number	Diff line number	Diff line
		@@ -45,7 +45,7 @@ using namespace FixConst;

		extern "C" {
		void latte(int , int , double , int , int *,
		double , double , double , double , double *);
		double , double , double , double , int, double , double , double );
		}

		#define INVOKED_PERATOM 8
		@@ -279,8 +279,10 @@ void FixLatte::post_force(int vflag)

		// invoke LATTE

		int maxiter = -1;

		latte(flags,&natoms,coords,type,&ntypes,mass,boxlo,boxhi,
		forces,&latte_energy);
		forces,&maxiter, &latte_energy, &atom->v[0][0],&update->dt);

		// sum LATTE forces to LAMMPS (Coulombic) forces