6 |
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PRIVATE |
7 |
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|
8 |
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|
9 |
< |
|
10 |
< |
real ( kind = dp ), public, dimension(3) :: box |
9 |
> |
integer :: nLR |
10 |
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|
11 |
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|
12 |
+ |
real ( kind = dp ), dimension(3) :: box |
13 |
+ |
|
14 |
+ |
|
15 |
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real ( kind = dp ), public :: rlist |
16 |
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real ( kind = dp ), public :: rcut |
17 |
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real ( kind = dp ), public :: rlistsq |
21 |
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integer,public, allocatable, dimension(:) :: list |
22 |
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|
23 |
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|
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 |
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!MPI dependent routines |
44 |
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|
45 |
|
#ifdef IS_MPI |
91 |
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|
92 |
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end subroutine change_box_size |
93 |
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|
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 |