added tilt factors (60faca28) · Commits · 郑智淋 / lammps

src/LATTE/fix_latte.cpp

+5 −3

Original line number	Diff line number	Diff line
		@@ -46,7 +46,8 @@ using namespace FixConst;

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

		@@ -282,7 +283,8 @@ void FixLatte::post_force(int vflag)

		int maxiter = -1;

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

		// sum LATTE forces to LAMMPS (Coulombic) forces