| 17 |
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logical :: setSim = .false. |
| 18 |
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| 19 |
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|
| 20 |
< |
public :: wrap |
| 20 |
> |
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| 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 |
| 30 |
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| 31 |
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! public :: setRcut |
| 32 |
– |
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| 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 |
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|
| 87 |
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function wrap_1d(r,dim) result(this_wrap) |
| 88 |
– |
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| 89 |
– |
|
| 90 |
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real( kind = DP ) :: r |
| 91 |
– |
real( kind = DP ) :: this_wrap |
| 92 |
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integer :: dim |
| 93 |
– |
|
| 94 |
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if (use_pbc) then |
| 95 |
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! 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 |
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return |
| 102 |
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end function wrap_1d |
| 103 |
– |
|
| 104 |
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function wrap_3d(r) result(this_wrap) |
| 105 |
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real( kind = dp ), dimension(3), intent(in) :: r |
| 106 |
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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 |
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end function wrap_3d |
| 116 |
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| 80 |
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| 81 |
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| 82 |
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subroutine getRcut(thisrcut,rcut2,rcut6,status) |
