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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 1.13 2005-08-09 22:33:48 gezelter Exp $, $Date: 2005-08-09 22:33:48 $, $Name: not supported by cvs2svn $, $Revision: 1.13 $ |
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!! @version $Id: LJ.F90,v 1.19 2005-11-21 22:59:01 gezelter Exp $, $Date: 2005-11-21 22:59:01 $, $Name: not supported by cvs2svn $, $Revision: 1.19 $ |
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module lj |
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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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integer, parameter :: DP = selected_real_kind(15) |
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end type LJtype |
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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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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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defaultCutoff = thisRcut |
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defaultShift = shiftedPot |
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haveDefaultCutoff = .true. |
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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 |
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integer :: nLJtypes, i, j |
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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 |
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call createMixingMap() |
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end if |
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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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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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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 |
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integer :: nLJtypes, ljt1, ljt2 |
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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 |
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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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ljt1 = LJMap%atidToLJtype(atid1) |
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ljt2 = LJMap%atidToLJtype(atid2) |
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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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call createMixingMap() |
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end subroutine setLJCutoffByTypes |
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end subroutine setLJDefaultCutoff |
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function getSigma(atid) result (s) |
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integer, intent(in) :: atid |
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integer :: nLJtypes, i, j |
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real ( kind = dp ) :: s1, s2, e1, e2 |
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real ( kind = dp ) :: rcut6, tp6, tp12 |
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logical :: isSoftCore1, isSoftCore2 |
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logical :: isSoftCore1, isSoftCore2, doShift |
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if (LJMap%currentLJtype == 0) then |
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call handleError("LJ", "No members in LJMap") |
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MixingMap(i,j)%sigma6 = (MixingMap(i,j)%sigma)**6 |
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if (MixingMap(i,j)%rCutWasSet) then |
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rcut6 = (MixingMap(i,j)%rcut)**6 |
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if (haveDefaultCutoff) then |
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rcut6 = defaultCutoff**6 |
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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 = defaultShift |
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else |
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if (haveDefaultCutoff) then |
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rcut6 = defaultCutoff**6 |
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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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MixingMap(i,j)%delta = 0.0_DP |
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MixingMap(i,j)%shiftedPot = defaultShift |
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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)%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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endif |
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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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enddo |
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enddo |
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end subroutine createMixingMap |
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subroutine do_lj_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
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subroutine do_lj_pair(atom1, atom2, d, rij, r2, rcut, sw, vpair, fpair, & |
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pot, f, do_pot) |
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integer, intent(in) :: atom1, atom2 |
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integer :: atid1, atid2, ljt1, ljt2 |
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real( kind = dp ), intent(in) :: rij, r2 |
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real( kind = dp ), intent(in) :: rij, r2, rcut |
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real( kind = dp ) :: pot, sw, vpair |
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real( kind = dp ), dimension(3,nLocal) :: f |
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real( kind = dp ), intent(in), dimension(3) :: d |
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real( kind = dp ) :: pot_temp, dudr |
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real( kind = dp ) :: sigma6 |
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real( kind = dp ) :: epsilon |
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real( kind = dp ) :: r6 |
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real( kind = dp ) :: t6 |
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real( kind = dp ) :: t12 |
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real( kind = dp ) :: r6, rc6 |
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real( kind = dp ) :: t6, tp6 |
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real( kind = dp ) :: t12, tp12 |
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real( kind = dp ) :: delta |
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logical :: isSoftCore, shiftedPot |
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integer :: id1, id2, localError |
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pot_temp = 4.0E0_DP * epsilon * t6 |
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if (shiftedPot) then |
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rc6 = rcut**6 |
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tp6 = sigma6 / rc6 |
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delta =-4.0_DP*epsilon*(tp6) |
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pot_temp = pot_temp + delta |
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endif |
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else |
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pot_temp = 4.0E0_DP * epsilon * (t12 - t6) |
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if (shiftedPot) then |
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rc6 = rcut**6 |
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tp6 = sigma6 / rc6 |
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tp12 = tp6*tp6 |
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delta =-4.0_DP*epsilon*(tp12 - tp6) |
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pot_temp = pot_temp + delta |
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endif |
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fy = dudr * drdy |
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fz = dudr * drdz |
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#ifdef IS_MPI |
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if (do_pot) then |
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pot_Row(atom1) = pot_Row(atom1) + sw*pot_temp*0.5 |
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pot_Col(atom2) = pot_Col(atom2) + sw*pot_temp*0.5 |
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pot_Row(VDW_POT,atom1) = pot_Row(VDW_POT,atom1) + sw*pot_temp*0.5 |
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pot_Col(VDW_POT,atom2) = pot_Col(VDW_POT,atom2) + sw*pot_temp*0.5 |
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endif |
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f_Row(1,atom1) = f_Row(1,atom1) + fx |
