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module simulation |
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use definitions |
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use status |
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use linearAlgebra |
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use neighborLists |
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use force_globals |
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use vector_class |
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#endif |
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real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
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real(kind=dp), save :: DangerRcut |
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logical, public, save :: boxIsOrthorhombic |
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public :: SimulationSetup |
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public :: getNlocal |
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public :: setBox |
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public :: checkBox |
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public :: getDielect |
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public :: SimUsesPBC |
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public :: SimHasAtype |
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public :: SimUsesSC |
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public :: SimUsesMEAM |
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public :: setHmatDangerousRcutValue |
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contains |
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subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
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real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
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integer :: cBoxIsOrthorhombic |
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integer :: smallest, status, i |
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integer :: smallest, status |
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Hmat = cHmat |
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HmatInv = cHmatInv |
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boxIsOrthorhombic = .true. |
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endif |
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< |
return |
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> |
call checkBox() |
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return |
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end subroutine setBox |
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|
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subroutine checkBox() |
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|
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integer :: i |
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real(kind=dp), dimension(3) :: hx, hy, hz, ax, ay, az, piped |
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character(len = statusMsgSize) :: errMsg |
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|
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hx = Hmat(1,:) |
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hy = Hmat(2,:) |
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hz = Hmat(3,:) |
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|
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ax = cross_product(hy, hz) |
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ay = cross_product(hx, hz) |
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az = cross_product(hx, hy) |
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|
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ax = ax / length(ax) |
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ay = ay / length(ay) |
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az = az / length(az) |
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|
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piped(1) = abs(dot_product(ax, hx)) |
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piped(2) = abs(dot_product(ay, hy)) |
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piped(3) = abs(dot_product(az, hz)) |
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|
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do i = 1, 3 |
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if ((0.5_dp * piped(i)).lt.DangerRcut) then |
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write(errMsg, '(a94,f9.4,a1)') 'One of the dimensions of the Periodic ' & |
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// 'Box is smaller than ' // newline // tab // & |
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'the largest cutoff radius' // & |
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' (rCut = ', DangerRcut, ')' |
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call handleError("checkBox", errMsg) |
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end if |
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enddo |
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return |
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end subroutine checkBox |
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|
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function getDielect() result(dielect) |
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real( kind = dp ) :: dielect |
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dielect = thisSim%dielect |
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n = nLocal |
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end function getNlocal |
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|
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subroutine setHmatDangerousRcutValue(dangerWillRobinson) |
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real(kind=dp), intent(in) :: dangerWillRobinson |
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DangerRcut = dangerWillRobinson |
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|
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call checkBox() |
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return |
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end subroutine setHmatDangerousRcutValue |
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|
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end module simulation |
