--- trunk/OOPSE/libmdtools/calc_eam.F90	2003/08/07 00:47:33	669
+++ trunk/OOPSE/libmdtools/calc_eam.F90	2003/10/04 18:46:12	801
@@ -51,11 +51,11 @@ module eam
 
 
   !! Arrays for derivatives used in force calculation
-  real( kind = dp),save, dimension(:), allocatable :: frho
-  real( kind = dp),save, dimension(:), allocatable :: rho
+  real( kind = dp), dimension(:), allocatable :: frho
+  real( kind = dp), dimension(:), allocatable :: rho
 
-  real( kind = dp),save, dimension(:), allocatable :: dfrhodrho
-  real( kind = dp),save, dimension(:), allocatable :: d2frhodrhodrho
+  real( kind = dp), dimension(:), allocatable :: dfrhodrho
+  real( kind = dp), dimension(:), allocatable :: d2frhodrhodrho
 
 
 !! Arrays for MPI storage
@@ -78,7 +78,7 @@ module eam
   end type EAMTypeList
 
 
-  type (eamTypeList) :: EAMList
+  type (eamTypeList), save :: EAMList
 
   !! standard eam stuff  
 
@@ -89,7 +89,7 @@ module eam
   public :: newEAMtype
   public :: calc_eam_prepair_rho
   public :: calc_eam_preforce_Frho
-  
+  public :: clean_EAM
 
 contains
 
@@ -164,14 +164,15 @@ contains
     integer :: alloc_stat
     integer :: number_r, number_rho
 
+
+    status = 0
     if (EAMList%currentAddition == 0) then
        call handleError("init_EAM_FF","No members in EAMList")
        status = -1
        return
     end if
 
-
-
+ 
        do i = 1, EAMList%currentAddition
 
 ! Build array of r values
@@ -233,15 +234,15 @@ contains
 !       do i = 1, EAMList%currentAddition
 !          EAMList%EAMParam(i)s%eam_atype_map(eam_atype(i)) = i
 !       end do
-
-
        !! Allocate arrays for force calculation
-          call allocateEAM(alloc_stat)
-          if (alloc_stat /= 0 ) then
-             status = -1
-             return
-          endif
-
+      
+       call allocateEAM(alloc_stat)
+       if (alloc_stat /= 0 ) then
+          write(*,*) "allocateEAM failed"
+          status = -1
+          return
+       endif
+    
   end subroutine init_EAM_FF
 
 !! routine checks to see if array is allocated, deallocates array if allocated
@@ -258,7 +259,7 @@ contains
 
 
     nlocal = getNlocal()
-
+    status = 0
 #ifdef IS_MPI
     nrow = getNrow(plan_row)
     ncol = getNcol(plan_col)
@@ -365,6 +366,7 @@ contains
 
 
   subroutine clean_EAM()
+  
    ! clean non-IS_MPI first
     frho = 0.0_dp
     rho  = 0.0_dp
@@ -484,15 +486,10 @@ contains
     integer :: myid_atom2
 
 ! check to see if we need to be cleaned at the start of a force loop
-    
-    if (cleanme) then
-       call clean_EAM
-       cleanme = .false.
-    end if
       
 
-    
 
+
 #ifdef IS_MPI
     myid_atom1 = atid_Row(atom1)
     myid_atom2 = atid_Col(atom2)
@@ -502,9 +499,9 @@ contains
 #endif
 
     if (r.lt.EAMList%EAMParams(myid_atom1)%eam_rcut) then
- 
 
 
+
        call eam_splint(EAMList%EAMParams(myid_atom1)%eam_nr, &
             EAMList%EAMParams(myid_atom1)%eam_rvals, &
             EAMList%EAMParams(myid_atom1)%eam_rho_r, &
@@ -518,6 +515,7 @@ contains
 #else
        rho(atom2) = rho(atom2) + rho_i_at_j
 #endif
+!       write(*,*) atom1,atom2,r,rho_i_at_j
        endif
 
        if (r.lt.EAMList%EAMParams(myid_atom2)%eam_rcut) then
@@ -537,7 +535,6 @@ contains
 #endif
        endif
 
-     
 
   end subroutine calc_eam_prepair_rho
 
@@ -554,10 +551,10 @@ contains
     integer :: atype1
     integer :: me
     integer :: n_rho_points
-    ! reset clean forces to be true at top of calc rho.
-    cleanme = .true.
+
   
-!! Scatter the electron density from  pre-pair calculation back to local atoms
+    cleanme = .true.
+    !! Scatter the electron density from  pre-pair calculation back to local atoms
 #ifdef IS_MPI
     call scatter(rho_row,rho,plan_row,eam_err)
     if (eam_err /= 0 ) then
@@ -595,13 +592,14 @@ contains
        end if
 
 
-       frho(i) = u
-       dfrhodrho(i) = u1
-       d2frhodrhodrho(i) = u2
+       frho(atom) = u
+       dfrhodrho(atom) = u1
+       d2frhodrhodrho(atom) = u2
        pot = pot + u
+
     enddo
 
-  
+   
 
 #ifdef IS_MPI
     !! communicate f(rho) and derivatives back into row and column arrays
@@ -632,6 +630,7 @@ contains
     endif
 #endif
 
+  
   end subroutine calc_eam_preforce_Frho
 
 
@@ -664,11 +663,10 @@ contains
     integer  :: mytype_atom1
     integer  :: mytype_atom2
 
-
 !Local Variables
     
+   ! write(*,*) "Frho: ", Frho(atom1)
 
-
     phab = 0.0E0_DP
     dvpdr = 0.0E0_DP
     d2vpdrdr = 0.0E0_DP
@@ -837,10 +835,7 @@ contains
 #endif
           
           if (molMembershipList(id1) .ne. molMembershipList(id2)) then
-             
 
-
-
              tau_Temp(1) = tau_Temp(1) - d(1) * fx
              tau_Temp(2) = tau_Temp(2) - d(1) * fy
              tau_Temp(3) = tau_Temp(3) - d(1) * fz