From fe940abecfb1daebd0a58dc56b6e2512e2b1b7fc Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Julien=20Gu=C3=A9nol=C3=A9?= <julien.guenole@fau.de>
Date: Fri, 30 Jun 2017 18:35:59 +0200
Subject: [PATCH] update

---
 src/min.cpp           | 52 +++++++++++++++++++++++++++++++++++++++++++
 src/min.h             |  6 +++++
 src/min_adaptglok.cpp |  4 +++-
 3 files changed, 61 insertions(+), 1 deletion(-)

diff --git a/src/min.cpp b/src/min.cpp
index d308efb848..6c1006a82d 100644
--- a/src/min.cpp
+++ b/src/min.cpp
@@ -55,6 +55,14 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
   searchflag = 0;
   linestyle = 1;
 
+  DELAYSTEP = 20;
+  DT_GROW = 1.1;
+  DT_SHRINK = 0.5;
+  ALPHA0 = 0.25;
+  ALPHA_SHRINK = 0.99;
+  TMAX = 2.0;
+  TMIN = 0.02;
+
   elist_global = elist_atom = NULL;
   vlist_global = vlist_atom = NULL;
 
@@ -643,6 +651,50 @@ void Min::modify_params(int narg, char **arg)
       if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
       dmax = force->numeric(FLERR,arg[iarg+1]);
       iarg += 2;
+    /* Wolfram
+       Hack: define some new parameters
+       DELAYSTEP 5
+       DT_GROW 1.1
+       DT_SHRINK 0.5
+       ALPHA0 0.1
+       ALPHA_SHRINK 0.99
+       TMAX 10.0
+    */
+    } else if (strcmp(arg[iarg],"fire_delaystep") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
+      DELAYSTEP = force->numeric(FLERR,arg[iarg+1]);
+      if (comm->me == 0 && screen)     fprintf(screen,"DELAYSTEP: %d \n", DELAYSTEP);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"fire_dt_grow") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
+      DT_GROW = force->numeric(FLERR,arg[iarg+1]);
+      if (comm->me == 0 && screen)          fprintf(screen,"DT_GROW:   %.8f \n", DT_GROW);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"fire_dt_shrink") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
+      DT_SHRINK = force->numeric(FLERR,arg[iarg+1]);
+      if (comm->me == 0 && screen)          fprintf(screen,"DT_SHRINK: %.8f \n", DT_SHRINK);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"fire_alpha0") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
+      ALPHA0 = force->numeric(FLERR,arg[iarg+1]);
+      if (comm->me == 0 && screen)          fprintf(screen,"ALPHA0:    %.8f \n", ALPHA0);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"fire_alpha_shrink") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
+      ALPHA_SHRINK = force->numeric(FLERR,arg[iarg+1]);
+      if (comm->me == 0 && screen)          fprintf(screen,"ALPHA_SHRINK: %.8f \n", ALPHA_SHRINK);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"fire_tmax") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
+      TMAX = force->numeric(FLERR,arg[iarg+1]);
+      if (comm->me == 0 && screen)          fprintf(screen,"TMAX: %.8f \n", TMAX);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"fire_tmin") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
+      TMAX = force->numeric(FLERR,arg[iarg+1]);
+      if (comm->me == 0 && screen)          fprintf(screen,"TMIN: %.8f \n", TMAX);
+      iarg += 2;       
     } else if (strcmp(arg[iarg],"line") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal min_modify command");
       if (strcmp(arg[iarg+1],"backtrack") == 0) linestyle = 0;
diff --git a/src/min.h b/src/min.h
index 021198bc09..e4ffa7c6f9 100644
--- a/src/min.h
+++ b/src/min.h
@@ -58,6 +58,12 @@ class Min : protected Pointers {
   double dmax;                // max dist to move any atom in one step
   int linestyle;              // 0 = backtrack, 1 = quadratic, 2 = forcezero
 
+/* Wolframs include of FIRE parameters */
+  int DELAYSTEP;               // FIRE parameters
+  double DT_GROW,DT_SHRINK;
+  double ALPHA0,ALPHA_SHRINK;
+  double TMAX,TMIN;
+
   int nelist_global,nelist_atom;    // # of PE,virial computes to check
   int nvlist_global,nvlist_atom;
   class Compute **elist_global;     // lists of PE,virial Computes
diff --git a/src/min_adaptglok.cpp b/src/min_adaptglok.cpp
index b6f9aa25c8..a2c31d1ae8 100644
--- a/src/min_adaptglok.cpp
+++ b/src/min_adaptglok.cpp
@@ -27,6 +27,7 @@ using namespace LAMMPS_NS;
 
 #define EPS_ENERGY 1.0e-8
 
+/* Default values defined in min.cpp > Min::Min(LAMMPS *lmp) : Pointers(lmp)
 #define DELAYSTEP 20
 #define DT_GROW 1.1
 #define DT_SHRINK 0.5
@@ -34,6 +35,7 @@ using namespace LAMMPS_NS;
 #define ALPHA_SHRINK 0.99
 #define TMAX 2.0
 #define TMIN 0.02           // as harcoded in IMD: 1/50
+*/
 
 
 /* ---------------------------------------------------------------------- */
@@ -242,7 +244,7 @@ int MinAdaptGlok::iterate(int maxiter)
           v[i][1] += dtfm * f[i][1];
           v[i][2] += dtfm * f[i][2];
           if (vdotfall > 0.0) {
-            // we perform the mixing AFTER the timeintegration
+            // we perform the mixing AFTER the velocity has been calculated
             v[i][0] = scale1*v[i][0] + scale2*f[i][0];
             v[i][1] = scale1*v[i][1] + scale2*f[i][1];
             v[i][2] = scale1*v[i][2] + scale2*f[i][2];