git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13130 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/QEQ/fix_qeq.cpp

@@ -91,6 +91,7 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) :
   qf = NULL;
   q1 = NULL;
   q2 = NULL;
+  streitz_flag = 0;
 
   comm_forward = comm_reverse = 1;
 
@@ -105,7 +106,11 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) :
     for (int j = 0; j < nprev; ++j )
       s_hist[i][j] = t_hist[i][j] = atom->q[i];
 
-  read_file(arg[7]);
+  if (strcmp(arg[7],"coul/streitz") == 0) {
+    streitz_flag = 1;
+  } else {
+    read_file(arg[7]);
+  }
 
 }
 
@@ -124,11 +129,13 @@ FixQEq::~FixQEq()
 
   memory->destroy(shld);
 
-  memory->destroy(chi);
+  if (!streitz_flag) {
-  memory->destroy(eta);
+    memory->destroy(chi);
-  memory->destroy(gamma);
+    memory->destroy(eta);
-  memory->destroy(zeta);
+    memory->destroy(gamma);
-  memory->destroy(zcore);
+    memory->destroy(zeta);
+    memory->destroy(zcore);
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -587,7 +594,7 @@ double FixQEq::parallel_norm( double *v, int n )
       my_sum += v[i]*v[i];
   }
 
-  MPI_Allreduce(&my_sum, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world);
+  MPI_Allreduce( &my_sum, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world );
 
   return sqrt( norm_sqr );
 }

src/QEQ/fix_qeq.h

@@ -71,6 +71,7 @@ class FixQEq : public Fix {
   double *chi,*eta,*gamma,*zeta,*zcore;  // qeq parameters
   double *chizj;
   double **shld;
+  int streitz_flag;
 
   bigint ngroup;
 

src/QEQ/fix_qeq_slater.cpp

@@ -56,6 +56,8 @@ FixQEqSlater::FixQEqSlater(LAMMPS *lmp, int narg, char **arg) :
       iarg += 2;
     } else error->all(FLERR,"Illegal fix qeq/slater command");
   }
+
+  if (streitz_flag) extract();
 }
 
 /* ---------------------------------------------------------------------- */
@@ -86,6 +88,33 @@ void FixQEqSlater::init()
 
 /* ---------------------------------------------------------------------- */
 
+void FixQEqSlater::extract()
+{
+  int ntypes = atom->ntypes;
+
+  memory->create(chi,ntypes+1,"qeq:chi");
+  memory->create(eta,ntypes+1,"qeq:eta");
+  memory->create(gamma,ntypes+1,"qeq:gamma");
+  memory->create(zeta,ntypes+1,"qeq:zeta");
+  memory->create(zcore,ntypes+1,"qeq:zcore");
+
+  Pair *pair = force->pair_match("coul/streitz",1);
+  if (pair == NULL) error->all(FLERR,"No pair coul/streitz for fix qeq/slater");
+  int tmp;
+  chi = (double *) pair->extract("chi",tmp);
+  eta = (double *) pair->extract("eta",tmp);
+  gamma = (double *) pair->extract("gamma",tmp);
+  zeta = (double *) pair->extract("zeta",tmp);
+  zcore = (double *) pair->extract("zcore",tmp);
+  if (chi == NULL || eta == NULL || gamma == NULL 
+                  || zeta == NULL || zcore == NULL)
+    error->all(FLERR,
+	"Fix qeq/slater could not extract params from pair coul/streitz");
+
+}
+
+/* ---------------------------------------------------------------------- */
+
 void FixQEqSlater::pre_force(int vflag)
 {
   if (update->ntimestep % nevery) return;

src/QEQ/fix_qeq_slater.h

@@ -37,6 +37,9 @@ class FixQEqSlater : public FixQEq {
   void compute_H();
   double calculate_H(double, double, double, double, double &);
   double calculate_H_wolf(double, double, double, double, double &);
+  void extract();
+
+  class PairCoulStreitz *streitz;
 };
 }
 #endif