changes for lattelib (765fe3cd) · Commits · 郑智淋 / lammps

lib/latte/Makefile.lammps.gfortran

+20 −3

Original line number	Diff line number	Diff line
		# Settings that the LAMMPS build will import when this package is installed
		# Change all the flags and paths accordingly
		# If using PROGRESS/BML set PROGRESS to ON
		# For more information about these libraries see:
		# BML: https://github.com/qmmd/bml
		# PROGRESS: https://github.com/losalamos/qmd-progress
		# METIS:

		latte_PATH = ${HOME}/exaalt/LATTE
		progress_PATH = ${HOME}/qmd-progress
		bml_PATH = ${HOME}/bml
		metis_PATH = ${HOME}/Programs/metis-5.1.0

		latte_SYSINC = -I${latte_PATH}/src -I${bml_PATH}/install/include -I${progress_PATH}/install/include
		latte_SYSLIB = -fopenmp ${latte_PATH}/liblatte/latte_c_bind.o ${latte_PATH}/liblatte.a -lgfortran \
		-lm -Wl,--no-as-needed -L${MKLROOT}/lib/intel64 -lmkl_lapack95_lp64 -lmkl_gf_lp64 \
		-lmkl_gnu_thread -lmkl_core -lmkl_gnu_thread -lmkl_core -ldl -lpthread -lm

		# Uncomment the following line to use PROGRESS/BML
		latte_SYSLIB += -L${progress_PATH}/install/lib -lprogress -L${bml_PATH}/install/lib -lbml -L${metis_PATH}/install -lmetis


		latte_SYSINC =
		latte_SYSLIB = -lgfortran
		latte_SYSPATH =

src/LATTE/fix_latte.cpp

+14 −3

Original line number	Diff line number	Diff line
		@@ -28,6 +28,10 @@
		using namespace LAMMPS_NS;
		using namespace FixConst;

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

		#define INVOKED_PERATOM 8

		/* ---------------------------------------------------------------------- */
		@@ -35,7 +39,7 @@ using namespace FixConst;
		FixLatte::FixLatte(LAMMPS lmp, int narg, char *arg) :
		Fix(lmp, narg, arg)
		{
		if (narg != 4) error->all(FLERR,"Illegal fix latte command");
		if (narg != 5) error->all(FLERR,"Illegal fix latte command");

		// store pe/atom ID used for input of Coulomb potential to LATTE
		// insure it is valid for these computations
		@@ -49,6 +53,8 @@ FixLatte::FixLatte(LAMMPS lmp, int narg, char *arg) :
		if (modify->compute[ipe]->peatomflag == 0)
		error->all(FLERR,"Fix latte compute ID does not compute pe/atom");

		// latte(arg[4]);

		// initialize LATTE with LAMMPS info about box, atoms, atom types, etc ?
		// may need to be done in init() ??

		@@ -183,7 +189,7 @@ void FixLatte::post_force(int vflag)
		// what should cutoffs be for passing neighlist info to LATTE ??
		// do cutoffs include many self image atoms for tiny periodic system ??

		int i,j,ii,jj,inum,jnum;
		/* int i,j,ii,jj,inum,jnum;
		int ilist,jlist,numneigh,*firstneigh;

		inum = list->inum;
		@@ -218,6 +224,10 @@ void FixLatte::post_force(int vflag)
		double *pe = c_pe->vector_atom;

		modify->addstep_compute(update->ntimestep+1);
		*/
		int natoms = (int) atom->natoms;
		latte(&natoms,&atom->x[0][0],atom->type,&atom->f[0][0]);
		// latte(&natoms,&atom->x[0][0],atom->type);

		// construct H0,S,Z
		// setup full Hamiltonian H(R,n)
		@@ -281,3 +291,4 @@ double FixLatte::compute_scalar()
		return 0.0;
		}

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