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root/group/trunk/mdtools/md_code/simulation_module.F90
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Comparing trunk/mdtools/md_code/simulation_module.F90 (file contents):
Revision 185 by chuckv, Fri Nov 22 20:39:33 2002 UTC vs.
Revision 222 by chuckv, Thu Jan 2 21:45:45 2003 UTC

# Line 1 | Line 1
1   module simulation
2    use definitions, ONLY :dp
3 +  use force_wrappers, ONLY : alloc_force_wrappers
4 +
5    implicit none
6    PRIVATE
7  
8  
9 +  integer :: nLR
10  
11 +
12    real ( kind = dp ), dimension(3) :: box
13  
14  
15 +  real ( kind = dp ), public :: rlist
16 +  real ( kind = dp ), public :: rcut
17 +  real ( kind = dp ), public :: rlistsq
18 +  real ( kind = dp ), public :: rcutsq
19  
20 +  integer,public, allocatable, dimension(:)   :: point
21 +  integer,public, allocatable, dimension(:)   :: list
22  
23  
24  
25  
26 +
27 +  public :: check
28 +  public :: save_nlist
29 +  public :: wrap
30 +  public :: getBox
31 +
32 +  interface wrap
33 +     module procedure wrap_1d
34 +     module procedure wrap_3d
35 +  end interface
36 +
37 +  interface getBox
38 +     module procedure getBox_3d
39 +     module procedure getBox_dim
40 +  end interface
41 +
42 +
43 + !MPI dependent routines
44 +
45 + #ifdef IS_MPI
46 + ! Universal routines: All types of force calculations will need these arrays
47 + ! Arrays specific to a type of force calculation should be declared in that module.
48 +  real( kind = dp ), allocatable, dimension(:,:) :: qRow
49 +  real( kind = dp ), allocatable, dimension(:,:) :: qColumn
50 +
51 +  real( kind = dp ), allocatable, dimension(:,:) :: fRow
52 +  real( kind = dp ), allocatable, dimension(:,:) :: fColumn
53 +
54 +  real( kind = dp ), allocatable, dimension(:,:) :: tRow
55 +  real( kind = dp ), allocatable, dimension(:,:) :: tColumn
56 +
57 + #endif
58 +
59 +
60 +
61 +
62 +
63 +
64   contains
65  
66 + #ifdef MPI
67 + ! Allocated work arrays for MPI
68 +  subroutine allocate_mpi_arrays(nDimensions,numComponents)
69 +    integer, intent(in) :: nDimensions
70 +    integer, intent(in) :: numComponents
71  
72 +
73 +
74 +
75 +
76 +  end subroutine allocate_mpi_arrays
77 + #endif
78 +
79    subroutine set_simulation(box,rlist,rcut)
80      
81  
# Line 32 | Line 92 | end module simulation
92    end subroutine change_box_size
93  
94  
95 +  elemental function getBox_3d() result(thisBox)
96 +    real( kind = dp ), dimension(3) :: thisBox
97 +    thisBox = box
98 +  end function getBox_3d
99 +
100 +  function getBox_dim(dim) result(thisBox)
101 +    integer, intent(in) :: dim
102 +    real( kind = dp ) :: thisBox
103 +
104 +    thisBox = box(dim)
105 +  end function getBox_dim
106 +    
107 +  subroutine check(update_nlist)
108 +  
109 +    integer :: i
110 +    real( kind = DP ) :: dispmx
111 +    logical, intent(out) :: update_nlist
112 +    real( kind = DP ) :: dispmx_tmp
113 +    
114 +    dispmx = 0.0E0_DP
115 +    
116 +    !! calculate the largest displacement of any atom in any direction
117 +    
118 + #ifdef MPI
119 +    dispmx_tmp = 0.0E0_DP
120 +    do i = 1, nlocal
121 +       dispmx_tmp = max( abs ( q(1,i) - q0(1,i) ), dispmx )
122 +       dispmx_tmp = max( abs ( q(2,i) - q0(2,i) ), dispmx )
123 +       dispmx_tmp = max( abs ( q(3,i) - q0(3,i) ), dispmx )
124 +    end do
125 +    call mpi_allreduce(dispmx_tmp,dispmx,1,mpi_double_precision, &
126 +       mpi_max,mpi_comm_world,mpi_err)
127 + #else
128 +    do i = 1, natoms
129 +       dispmx = max( abs ( q(1,i) - q0(1,i) ), dispmx )
130 +       dispmx = max( abs ( q(2,i) - q0(2,i) ), dispmx )
131 +       dispmx = max( abs ( q(3,i) - q0(3,i) ), dispmx )
132 +    end do
133 + #endif
134 +  
135 +    !! a conservative test of list skin crossings
136 +    dispmx = 2.0E0_DP * sqrt (3.0E0_DP * dispmx * dispmx)
137 +    
138 +    update_nlist = (dispmx.gt.(skin_thickness))
139 +    
140 +  end subroutine check
141 +  
142 +  subroutine save_nlist()
143 +    integer :: i
144 + #ifdef MPI
145 +    do i = 1, nlocal
146 + #else
147 +       do i = 1, natoms
148 + #endif
149 +          q0(1,i) = q(1,i)
150 +          q0(2,i) = q(2,i)
151 +          q0(3,i) = q(3,i)
152 +       end do
153 +
154 +  end subroutine save_nlist
155 +  
156 +
157 +  function wrap_1d(r,dim) result(this_wrap)
158 +    
159 +    
160 +    real( kind = DP ) :: r
161 +    real( kind = DP ) :: this_wrap
162 +    integer           :: dim
163 +    
164 +    if (use_pbc) then
165 +       !     this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP)
166 +       this_wrap = r - box(dim)*nint(r/box(dim))
167 +    else
168 +       this_wrap = r
169 +    endif
170 +    
171 +    return
172 +  end function wrap_1d
173 +
174 +  elemental function wrap_3d(r) result(this_wrap)
175 +    real( kind = dp ), dimension(3), intent(in) :: r
176 +    real( kind = dp ), dimension(3) :: this_wrap
177 +
178 +    
179 +    if (use_pbc) then
180 +       !     this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP)
181 +       this_wrap(1:3) = r(1:3) - box(1:3)*nint(r(1:3)/box(1:3))
182 +    else
183 +       this_wrap = r
184 +    endif
185 +  end function wrap_3d
186 +
187 +  
188   end module simulation

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