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logical :: setSim = .false. |
18 |
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|
19 |
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|
20 |
< |
public :: wrap |
20 |
> |
|
21 |
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public :: getBox |
22 |
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public :: getRcut |
23 |
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public :: getRlist |
29 |
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public :: returnMixingRules |
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31 |
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! public :: setRcut |
32 |
– |
|
33 |
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interface wrap |
34 |
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module procedure wrap_1d |
35 |
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module procedure wrap_3d |
36 |
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end interface |
37 |
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|
32 |
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interface getBox |
33 |
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module procedure getBox_3d |
34 |
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module procedure getBox_dim |
77 |
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thisBox = thisSim%box(dim) |
78 |
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end function getBox_dim |
79 |
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|
86 |
– |
|
87 |
– |
function wrap_1d(r,dim) result(this_wrap) |
88 |
– |
|
89 |
– |
|
90 |
– |
real( kind = DP ) :: r |
91 |
– |
real( kind = DP ) :: this_wrap |
92 |
– |
integer :: dim |
93 |
– |
|
94 |
– |
if (use_pbc) then |
95 |
– |
! this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP) |
96 |
– |
this_wrap = r - thisSim%box(dim)*nint(r/thisSim%box(dim)) |
97 |
– |
else |
98 |
– |
this_wrap = r |
99 |
– |
endif |
100 |
– |
|
101 |
– |
return |
102 |
– |
end function wrap_1d |
103 |
– |
|
104 |
– |
function wrap_3d(r) result(this_wrap) |
105 |
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real( kind = dp ), dimension(3), intent(in) :: r |
106 |
– |
real( kind = dp ), dimension(3) :: this_wrap |
107 |
– |
|
108 |
– |
|
109 |
– |
if (this_sim%use_pbc) then |
110 |
– |
! this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP) |
111 |
– |
this_wrap = r - thisSim%box*nint(r/thisSim%box) |
112 |
– |
else |
113 |
– |
this_wrap = r |
114 |
– |
endif |
115 |
– |
end function wrap_3d |
116 |
– |
|
80 |
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|
81 |
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82 |
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subroutine getRcut(thisrcut,rcut2,rcut6,status) |