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!! Calculates Long Range forces Lennard-Jones interactions. |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: LJ.F90,v 1.15 2005-09-21 17:20:14 chrisfen Exp $, $Date: 2005-09-21 17:20:14 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $ |
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!! @version $Id: LJ.F90,v 1.28 2007-04-20 18:15:47 chrisfen Exp $, $Date: 2007-04-20 18:15:47 $, $Name: not supported by cvs2svn $, $Revision: 1.28 $ |
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module lj |
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use definitions |
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use atype_module |
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use vector_class |
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use simulation |
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use status |
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use fForceOptions |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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implicit none |
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PRIVATE |
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#define __FORTRAN90 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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|
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– |
integer, parameter :: DP = selected_real_kind(15) |
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– |
|
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logical, save :: useGeometricDistanceMixing = .false. |
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logical, save :: haveMixingMap = .false. |
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|
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real(kind=DP), save :: defaultCutoff = 0.0_DP |
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logical, save :: defaultShift = .false. |
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logical, save :: defaultShiftPot = .false. |
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logical, save :: defaultShiftFrc = .false. |
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logical, save :: haveDefaultCutoff = .false. |
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|
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– |
|
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type, private :: LJtype |
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integer :: atid |
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real(kind=dp) :: sigma |
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end type LJtype |
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|
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type, private :: LJList |
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< |
integer :: nLJtypes = 0 |
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> |
integer :: Nljtypes = 0 |
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integer :: currentLJtype = 0 |
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type(LJtype), pointer :: LJtypes(:) => null() |
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integer, pointer :: atidToLJtype(:) => null() |
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type :: MixParameters |
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real(kind=DP) :: sigma |
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real(kind=DP) :: epsilon |
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real(kind=dp) :: sigma6 |
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> |
real(kind=dp) :: sigmai |
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real(kind=dp) :: rCut |
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real(kind=dp) :: delta |
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logical :: rCutWasSet = .false. |
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logical :: shiftedPot |
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logical :: isSoftCore = .false. |
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logical :: shiftedFrc |
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end type MixParameters |
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|
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type(MixParameters), dimension(:,:), allocatable :: MixingMap |
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public :: newLJtype |
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public :: setLJDefaultCutoff |
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public :: setLJUniformCutoff |
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public :: setLJCutoffByTypes |
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public :: getSigma |
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public :: getEpsilon |
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public :: useGeometricMixing |
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public :: do_lj_pair |
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public :: destroyLJtypes |
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|
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endif |
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end subroutine newLJtype |
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subroutine setLJDefaultCutoff(thisRcut, shiftedPot) |
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subroutine setLJDefaultCutoff(thisRcut, shiftedPot, shiftedFrc) |
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real(kind=dp), intent(in) :: thisRcut |
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logical, intent(in) :: shiftedPot |
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logical, intent(in) :: shiftedFrc |
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defaultCutoff = thisRcut |
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defaultShift = shiftedPot |
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> |
defaultShiftPot = shiftedPot |
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defaultShiftFrc = shiftedFrc |
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haveDefaultCutoff = .true. |
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– |
call createMixingMap() |
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end subroutine setLJDefaultCutoff |
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subroutine setLJUniformCutoff(thisRcut, shiftedPot) |
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real(kind=dp), intent(in) :: thisRcut |
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logical, intent(in) :: shiftedPot |
166 |
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integer :: nLJtypes, i, j |
167 |
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|
168 |
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if (LJMap%currentLJtype == 0) then |
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call handleError("LJ", "No members in LJMap") |
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return |
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> |
!we only want to build LJ Mixing map if LJ is being used. |
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if(LJMap%nLJTypes /= 0) then |
164 |
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call createMixingMap() |
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end if |
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|
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nLJtypes = LJMap%nLJtypes |
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if (.not. allocated(MixingMap)) then |
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allocate(MixingMap(nLJtypes, nLJtypes)) |
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endif |
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|
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do i = 1, nLJtypes |
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do j = 1, nLJtypes |
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MixingMap(i,j)%rCut = thisRcut |
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MixingMap(i,j)%shiftedPot = shiftedPot |
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MixingMap(i,j)%rCutWasSet = .true. |
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enddo |
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enddo |
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call createMixingMap() |
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end subroutine setLJUniformCutoff |
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|
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subroutine setLJCutoffByTypes(atid1, atid2, thisRcut, shiftedPot) |
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integer, intent(in) :: atid1, atid2 |
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real(kind=dp), intent(in) :: thisRcut |
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logical, intent(in) :: shiftedPot |
192 |
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integer :: nLJtypes, ljt1, ljt2 |
193 |
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|
194 |
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if (LJMap%currentLJtype == 0) then |
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call handleError("LJ", "No members in LJMap") |
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return |
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end if |
198 |
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|
199 |
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nLJtypes = LJMap%nLJtypes |
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< |
if (.not. allocated(MixingMap)) then |
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< |
allocate(MixingMap(nLJtypes, nLJtypes)) |
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< |
endif |
167 |
> |
end subroutine setLJDefaultCutoff |
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|
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ljt1 = LJMap%atidToLJtype(atid1) |
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ljt2 = LJMap%atidToLJtype(atid2) |
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– |
|
207 |
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MixingMap(ljt1,ljt2)%rCut = thisRcut |
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MixingMap(ljt1,ljt2)%shiftedPot = shiftedPot |
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MixingMap(ljt1,ljt2)%rCutWasSet = .true. |
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MixingMap(ljt2,ljt1)%rCut = thisRcut |
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MixingMap(ljt2,ljt1)%shiftedPot = shiftedPot |
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MixingMap(ljt2,ljt1)%rCutWasSet = .true. |
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|
214 |
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call createMixingMap() |
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end subroutine setLJCutoffByTypes |
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|
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function getSigma(atid) result (s) |
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integer, intent(in) :: atid |
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integer :: ljt1 |
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end function getEpsilon |
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subroutine useGeometricMixing() |
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useGeometricDistanceMixing = .true. |
249 |
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haveMixingMap = .false. |
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return |
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end subroutine useGeometricMixing |
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|
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subroutine createMixingMap() |
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integer :: nLJtypes, i, j |
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real ( kind = dp ) :: s1, s2, e1, e2 |
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allocate(MixingMap(nLJtypes, nLJtypes)) |
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endif |
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useGeometricDistanceMixing = usesGeometricDistanceMixing() |
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do i = 1, nLJtypes |
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s1 = LJMap%LJtypes(i)%sigma |
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! only the distance parameter uses different mixing policies |
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if (useGeometricDistanceMixing) then |
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MixingMap(i,j)%sigma = dsqrt(s1 * s2) |
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> |
MixingMap(i,j)%sigma = sqrt(s1 * s2) |
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else |
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MixingMap(i,j)%sigma = 0.5_dp * (s1 + s2) |
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endif |
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MixingMap(i,j)%epsilon = dsqrt(e1 * e2) |
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> |
MixingMap(i,j)%epsilon = sqrt(e1 * e2) |
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MixingMap(i,j)%sigma6 = (MixingMap(i,j)%sigma)**6 |
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> |
MixingMap(i,j)%sigmai = 1.0_DP / (MixingMap(i,j)%sigma) |
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if (MixingMap(i,j)%rCutWasSet) then |
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rcut6 = (MixingMap(i,j)%rcut)**6 |
242 |
> |
if (haveDefaultCutoff) then |
243 |
> |
MixingMap(i,j)%shiftedPot = defaultShiftPot |
244 |
> |
MixingMap(i,j)%shiftedFrc = defaultShiftFrc |
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else |
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if (haveDefaultCutoff) then |
247 |
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rcut6 = defaultCutoff**6 |
248 |
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doShift = defaultShift |
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else |
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call handleError("LJ", "No specified or default cutoff value!") |
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endif |
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endif |
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|
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tp6 = MixingMap(i,j)%sigma6/rcut6 |
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tp12 = tp6**2 |
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MixingMap(i,j)%delta =-4.0_DP*MixingMap(i,j)%epsilon*(tp12 - tp6) |
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MixingMap(i,j)%shiftedPot = doShift |
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> |
MixingMap(i,j)%shiftedPot = defaultShiftPot |
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MixingMap(i,j)%shiftedFrc = defaultShiftFrc |
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endif |
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if (i.ne.j) then |
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MixingMap(j,i)%sigma = MixingMap(i,j)%sigma |
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MixingMap(j,i)%epsilon = MixingMap(i,j)%epsilon |
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MixingMap(j,i)%sigma6 = MixingMap(i,j)%sigma6 |
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> |
MixingMap(j,i)%sigmai = MixingMap(i,j)%sigmai |
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MixingMap(j,i)%rCut = MixingMap(i,j)%rCut |
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MixingMap(j,i)%delta = MixingMap(i,j)%delta |
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MixingMap(j,i)%rCutWasSet = MixingMap(i,j)%rCutWasSet |
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MixingMap(j,i)%shiftedPot = MixingMap(i,j)%shiftedPot |
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MixingMap(j,i)%isSoftCore = MixingMap(i,j)%isSoftCore |
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MixingMap(j,i)%shiftedFrc = MixingMap(i,j)%shiftedFrc |
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endif |
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enddo |
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enddo |
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haveMixingMap = .true. |
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265 |
> |
|
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end subroutine createMixingMap |
267 |
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268 |
< |
subroutine do_lj_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
267 |
> |
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268 |
> |
subroutine do_lj_pair(atom1, atom2, d, rij, r2, rcut, sw, vpair, fpair, & |
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pot, f, do_pot) |
270 |
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270 |
> |
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integer, intent(in) :: atom1, atom2 |
272 |
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integer :: atid1, atid2, ljt1, ljt2 |
273 |
< |
real( kind = dp ), intent(in) :: rij, r2 |
273 |
> |
real( kind = dp ), intent(in) :: rij, r2, rcut |
274 |
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real( kind = dp ) :: pot, sw, vpair |
275 |
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real( kind = dp ), dimension(3,nLocal) :: f |
276 |
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real( kind = dp ), intent(in), dimension(3) :: d |
280 |
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! local Variables |
281 |
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real( kind = dp ) :: drdx, drdy, drdz |
282 |
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real( kind = dp ) :: fx, fy, fz |
283 |
+ |
real( kind = dp ) :: myPot, myPotC, myDeriv, myDerivC, ros, rcos |
284 |
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real( kind = dp ) :: pot_temp, dudr |
285 |
< |
real( kind = dp ) :: sigma6 |
285 |
> |
real( kind = dp ) :: sigmai |
286 |
|
real( kind = dp ) :: epsilon |
287 |
< |
real( kind = dp ) :: r6 |
348 |
< |
real( kind = dp ) :: t6 |
349 |
< |
real( kind = dp ) :: t12 |
350 |
< |
real( kind = dp ) :: delta |
351 |
< |
logical :: isSoftCore, shiftedPot |
287 |
> |
logical :: isSoftCore, shiftedPot, shiftedFrc |
288 |
|
integer :: id1, id2, localError |
289 |
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|
290 |
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if (.not.haveMixingMap) then |
303 |
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ljt1 = LJMap%atidToLJtype(atid1) |
304 |
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ljt2 = LJMap%atidToLJtype(atid2) |
305 |
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|
306 |
< |
sigma6 = MixingMap(ljt1,ljt2)%sigma6 |
306 |
> |
sigmai = MixingMap(ljt1,ljt2)%sigmai |
307 |
|
epsilon = MixingMap(ljt1,ljt2)%epsilon |
372 |
– |
delta = MixingMap(ljt1,ljt2)%delta |
308 |
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isSoftCore = MixingMap(ljt1,ljt2)%isSoftCore |
309 |
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shiftedPot = MixingMap(ljt1,ljt2)%shiftedPot |
310 |
+ |
shiftedFrc = MixingMap(ljt1,ljt2)%shiftedFrc |
311 |
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|
312 |
< |
r6 = r2 * r2 * r2 |
312 |
> |
ros = rij * sigmai |
313 |
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|
378 |
– |
t6 = sigma6/ r6 |
379 |
– |
t12 = t6 * t6 |
380 |
– |
|
314 |
|
if (isSoftCore) then |
315 |
< |
|
316 |
< |
pot_temp = 4.0E0_DP * epsilon * t6 |
315 |
> |
|
316 |
> |
call getSoftFunc(ros, myPot, myDeriv) |
317 |
> |
|
318 |
|
if (shiftedPot) then |
319 |
< |
pot_temp = pot_temp + delta |
319 |
> |
rcos = rcut * sigmai |
320 |
> |
call getSoftFunc(rcos, myPotC, myDerivC) |
321 |
> |
myDerivC = 0.0_dp |
322 |
> |
elseif (shiftedFrc) then |
323 |
> |
rcos = rcut * sigmai |
324 |
> |
call getSoftFunc(rcos, myPotC, myDerivC) |
325 |
> |
myPotC = myPotC + myDerivC * (rij - rcut) * sigmai |
326 |
> |
else |
327 |
> |
myPotC = 0.0_dp |
328 |
> |
myDerivC = 0.0_dp |
329 |
|
endif |
330 |
< |
|
388 |
< |
vpair = vpair + pot_temp |
389 |
< |
|
390 |
< |
dudr = -sw * 24.0E0_DP * epsilon * t6 / rij |
391 |
< |
|
330 |
> |
|
331 |
|
else |
332 |
< |
pot_temp = 4.0E0_DP * epsilon * (t12 - t6) |
332 |
> |
|
333 |
> |
call getLJfunc(ros, myPot, myDeriv) |
334 |
> |
|
335 |
|
if (shiftedPot) then |
336 |
< |
pot_temp = pot_temp + delta |
336 |
> |
rcos = rcut * sigmai |
337 |
> |
call getLJfunc(rcos, myPotC, myDerivC) |
338 |
> |
myDerivC = 0.0_dp |
339 |
> |
elseif (shiftedFrc) then |
340 |
> |
rcos = rcut * sigmai |
341 |
> |
call getLJfunc(rcos, myPotC, myDerivC) |
342 |
> |
myPotC = myPotC + myDerivC * (rij - rcut) * sigmai |
343 |
> |
else |
344 |
> |
myPotC = 0.0_dp |
345 |
> |
myDerivC = 0.0_dp |
346 |
|
endif |
347 |
|
|
398 |
– |
vpair = vpair + pot_temp |
399 |
– |
|
400 |
– |
dudr = sw * 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
348 |
|
endif |
349 |
|
|
350 |
+ |
pot_temp = epsilon * (myPot - myPotC) |
351 |
+ |
vpair = vpair + pot_temp |
352 |
+ |
dudr = sw * epsilon * (myDeriv - myDerivC) * sigmai |
353 |
+ |
|
354 |
|
drdx = d(1) / rij |
355 |
|
drdy = d(2) / rij |
356 |
|
drdz = d(3) / rij |
361 |
|
|
362 |
|
#ifdef IS_MPI |
363 |
|
if (do_pot) then |
364 |
< |
pot_Row(atom1) = pot_Row(atom1) + sw*pot_temp*0.5 |
365 |
< |
pot_Col(atom2) = pot_Col(atom2) + sw*pot_temp*0.5 |
364 |
> |
pot_Row(VDW_POT,atom1) = pot_Row(VDW_POT,atom1) + sw*pot_temp*0.5 |
365 |
> |
pot_Col(VDW_POT,atom2) = pot_Col(VDW_POT,atom2) + sw*pot_temp*0.5 |
366 |
|
endif |
367 |
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|
368 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fx |
421 |
|
end if |
422 |
|
|
423 |
|
haveMixingMap = .false. |
424 |
+ |
|
425 |
|
end subroutine destroyLJTypes |
426 |
|
|
427 |
+ |
subroutine getLJfunc(r, myPot, myDeriv) |
428 |
+ |
|
429 |
+ |
real(kind=dp), intent(in) :: r |
430 |
+ |
real(kind=dp), intent(inout) :: myPot, myDeriv |
431 |
+ |
real(kind=dp) :: ri, ri2, ri6, ri7, ri12, ri13 |
432 |
+ |
real(kind=dp) :: a, b, c, d, dx |
433 |
+ |
integer :: j |
434 |
+ |
|
435 |
+ |
ri = 1.0_DP / r |
436 |
+ |
ri2 = ri*ri |
437 |
+ |
ri6 = ri2*ri2*ri2 |
438 |
+ |
ri7 = ri6*ri |
439 |
+ |
ri12 = ri6*ri6 |
440 |
+ |
ri13 = ri12*ri |
441 |
+ |
|
442 |
+ |
myPot = 4.0_DP * (ri12 - ri6) |
443 |
+ |
myDeriv = 24.0_DP * (ri7 - 2.0_DP * ri13) |
444 |
+ |
|
445 |
+ |
return |
446 |
+ |
end subroutine getLJfunc |
447 |
+ |
|
448 |
+ |
subroutine getSoftFunc(r, myPot, myDeriv) |
449 |
+ |
|
450 |
+ |
real(kind=dp), intent(in) :: r |
451 |
+ |
real(kind=dp), intent(inout) :: myPot, myDeriv |
452 |
+ |
real(kind=dp) :: ri, ri2, ri6, ri7 |
453 |
+ |
real(kind=dp) :: a, b, c, d, dx |
454 |
+ |
integer :: j |
455 |
+ |
|
456 |
+ |
ri = 1.0_DP / r |
457 |
+ |
ri2 = ri*ri |
458 |
+ |
ri6 = ri2*ri2*ri2 |
459 |
+ |
ri7 = ri6*ri |
460 |
+ |
myPot = 4.0_DP * (ri6) |
461 |
+ |
myDeriv = - 24.0_DP * ri7 |
462 |
+ |
|
463 |
+ |
return |
464 |
+ |
end subroutine getSoftFunc |
465 |
+ |
|
466 |
|
end module lj |