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changes for lattelib

This commit is contained in:
Christian Negre 2016-11-14 07:58:47 -07:00
parent 6f23f6535c
commit f3d6ecf07b
2 changed files with 34 additions and 6 deletions
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23
lib/latte/Makefile.lammps.gfortran
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@ -1,5 +1,22 @@
# 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 =

17
src/LATTE/fix_latte.cpp
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@ -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;
@ -218,7 +224,11 @@ 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)
// calculate density matrix D and charge q(n)
@ -281,3 +291,4 @@ double FixLatte::compute_scalar()
return 0.0;
}