git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6374 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/MAKE/Makefile.g++

@@ -62,16 +62,19 @@ gpu_SYSINC =
 meam_SYSINC =
 reax_SYSINC =
 user-atc_SYSINC =
+user-awpmd_SYSINC =
 
 gpu_SYSLIB =       -lcudart -lcuda
 meam_SYSLIB =      -lgfortran
 reax_SYSLIB =      -lgfortran
 user-atc_SYSLIB =  -lblas -llapack
+user-awpmd_SYSLIB =  -lblas -llapack
 
 gpu_SYSPATH =      -L/usr/local/cuda/lib64
 meam_SYSPATH =
 reax_SYSPATH =
 user-atc_SYSPATH = 	
+user-awpmd_SYSPATH = 	
 
 # ---------------------------------------------------------------------
 # build rules and dependencies

src/Makefile

@@ -17,8 +17,8 @@ PACKAGE = asphere class2 colloid dipole dsmc gpu granular \
 	  kspace manybody meam molecule opt peri poems reax replica \
 	  shock srd xtc
 
-PACKUSER = user-ackland user-atc user-cd-eam user-cg-cmm user-cuda \
-	   user-eff user-ewaldn user-imd user-reaxc user-smd
+PACKUSER = user-ackland user-atc user-awpmd user-cd-eam user-cg-cmm \
+	   user-cuda user-eff user-ewaldn user-imd user-reaxc user-smd
 
 PACKALL = $(PACKAGE) $(PACKUSER)
 

src/atom.cpp

@@ -81,6 +81,8 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
   ellipsoid = NULL;
   spin = NULL;
   eradius = ervel = erforce = NULL;
+  cs = csforce = vforce = ervelforce = NULL;
+  etag = NULL;
 
   maxspecial = 1;
   nspecial = NULL;
@@ -104,10 +106,12 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
   // customize by adding new flag
 
   sphere_flag = ellipsoid_flag = peri_flag = electron_flag = 0;
+  wavepacket_flag = 0;
 
   molecule_flag = q_flag = mu_flag = 0;
   rmass_flag = radius_flag = omega_flag = torque_flag = angmom_flag = 0;
   vfrac_flag = spin_flag = eradius_flag = ervel_flag = erforce_flag = 0;
+  cs_flag = csforce_flag = vforce_flag = ervelforce_flag= etag_flag = 0;
 
   // ntype-length arrays
 

src/atom.h

@@ -53,7 +53,9 @@ class Atom : protected Pointers {
   double **x0;
   int *ellipsoid;
   int *spin;
-  double *eradius,*ervel,*erforce;
+  double *eradius,*ervel,*erforce,*ervelforce;
+  double *cs,*csforce,*vforce;
+  int *etag;
 
   int **nspecial;               // 0,1,2 = cummulative # of 1-2,1-3,1-4 neighs
   int **special;                // IDs of 1-2,1-3,1-4 neighs of each atom
@@ -79,10 +81,12 @@ class Atom : protected Pointers {
   // customize by adding new flag
 
   int sphere_flag,ellipsoid_flag,peri_flag,electron_flag;
+  int wavepacket_flag;
 
   int molecule_flag,q_flag,mu_flag;
   int rmass_flag,radius_flag,omega_flag,torque_flag,angmom_flag;
   int vfrac_flag,spin_flag,eradius_flag,ervel_flag,erforce_flag;
+  int cs_flag,csforce_flag,vforce_flag,ervelforce_flag,etag_flag;
 
   // extra peratom info in restart file destined for fix & diag 
 

src/compute_slice.cpp

@@ -145,7 +145,7 @@ ComputeSlice::ComputeSlice(LAMMPS *lmp, int narg, char **arg) :
 	    extlist[j++] = modify->compute[icompute]->extlist[i-1];
 	}
       } else extvector = modify->compute[icompute]->extarray;
-    } else if (which[0] = FIX) {
+    } else if (which[0] == FIX) {
       int ifix = modify->find_fix(ids[0]);
       if (argindex[0] == 0) {
 	extvector = modify->fix[ifix]->extvector;

src/force.h

@@ -31,6 +31,10 @@ class Force : protected Pointers {
   double xxt2kmu;                    // conversion of xx/t to kinematic-visc
   double dielectric;                 // dielectric constant
   double qqrd2e;                     // q^2/r to energy w/ dielectric constant
+  double e_mass;                     // electron mass
+  double hhmrr2e;                    // conversion of (hbar)^2/(mr^2) to energy
+  double mvh2r;                      // conversion of mv/hbar to distance 
+                                     // hbar = h/(2*pi)
 
   int newton,newton_pair,newton_bond;   // Newton's 3rd law settings
 

src/update.cpp

@@ -127,6 +127,10 @@ void Update::set_units(const char *style)
     force->qe2f = 1.0;
     force->vxmu2f = 1.0;
     force->xxt2kmu = 1.0;
+    force->e_mass = 0.0;    // not yet set
+    force->hhmrr2e = 0.0;
+    force->mvh2r = 0.0;
+
     dt = 0.005;
     neighbor->skin = 0.3;
     
@@ -140,6 +144,10 @@ void Update::set_units(const char *style)
     force->qe2f = 23.060549; 
     force->vxmu2f = 1.4393264316e4;
     force->xxt2kmu = 0.1;
+    force->e_mass = 1.0/1836.1527556560675;
+    force->hhmrr2e = 0.0957018663603261;
+    force->mvh2r = 1.5339009481951;
+
     dt = 1.0;
     neighbor->skin = 2.0;
 
@@ -153,6 +161,10 @@ void Update::set_units(const char *style)
     force->qe2f = 1.0;
     force->vxmu2f = 0.6241509647;
     force->xxt2kmu = 1.0e-4;
+    force->e_mass = 0.0;    // not yet set
+    force->hhmrr2e = 0.0;
+    force->mvh2r = 0.0;
+
     dt = 0.001;
     neighbor->skin = 2.0;
 
@@ -166,6 +178,10 @@ void Update::set_units(const char *style)
     force->qe2f = 1.0;
     force->vxmu2f = 1.0;
     force->xxt2kmu = 1.0;
+    force->e_mass = 0.0;    // not yet set
+    force->hhmrr2e = 0.0;
+    force->mvh2r = 0.0;
+
     dt = 1.0e-8;
     neighbor->skin = 0.001;
 
@@ -179,6 +195,10 @@ void Update::set_units(const char *style)
     force->qe2f = 1.0;
     force->vxmu2f = 1.0;
     force->xxt2kmu = 1.0;
+    force->e_mass = 0.0;    // not yet set
+    force->hhmrr2e = 0.0;
+    force->mvh2r = 0.0;
+
     dt = 1.0e-8;
     neighbor->skin = 0.1;
 
@@ -192,6 +212,10 @@ void Update::set_units(const char *style)
     force->qe2f = 1.94469051e-10;  
     force->vxmu2f = 3.39893149e1;  
     force->xxt2kmu = 3.13796367e-2;
+    force->e_mass = 0.0;    // not yet set
+    force->hhmrr2e = 0.0;
+    force->mvh2r = 0.0;
+
     dt = 0.001;
     neighbor->skin = 2.0;