From 765fe3cdfe678d9f5e089386f7150ee5a2d0eeed Mon Sep 17 00:00:00 2001
From: Christian Negre <cnegre@lanl.gov>
Date: Mon, 14 Nov 2016 07:58:47 -0700
Subject: [PATCH] changes for lattelib

---
 lib/latte/Makefile.lammps.gfortran | 23 ++++++++++++++++++++---
 src/LATTE/fix_latte.cpp            | 17 ++++++++++++++---
 2 files changed, 34 insertions(+), 6 deletions(-)

diff --git a/lib/latte/Makefile.lammps.gfortran b/lib/latte/Makefile.lammps.gfortran
index 0ad5b1ad01..76913c6e5b 100644
--- a/lib/latte/Makefile.lammps.gfortran
+++ b/lib/latte/Makefile.lammps.gfortran
@@ -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 =
diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp
index 1ff45a869e..d15ee59872 100644
--- a/src/LATTE/fix_latte.cpp
+++ b/src/LATTE/fix_latte.cpp
@@ -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;
 }
 
+