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!! Corresponds to the force field defined in lj_FF.cpp |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: calc_LJ_FF.F90,v 1.4 2003-03-11 23:13:06 gezelter Exp $, $Date: 2003-03-11 23:13:06 $, $Name: not supported by cvs2svn $, $Revision: 1.4 $ |
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!! @version $Id: calc_LJ_FF.F90,v 1.6 2003-03-12 15:39:01 gezelter Exp $, $Date: 2003-03-12 15:39:01 $, $Name: not supported by cvs2svn $, $Revision: 1.6 $ |
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– |
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– |
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module lj |
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use simulation |
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use definitions |
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!! Logical has lj force field module been initialized? |
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logical, save :: isljFFinit = .false. |
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– |
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!! Public methods and data |
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public :: init_ljFF |
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public :: do_lj_pair |
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real ( kind = dp ) :: epsilon = 0.0_dp |
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!! Lennard-Jones Sigma |
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real ( kind = dp ) :: sigma = 0.0_dp |
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!! Lennard-Jones Sigma Squared |
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real ( kind = dp ) :: sigma2 = 0.0_dp |
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!! Lennard-Jones Sigma to sixth |
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real ( kind = dp ) :: sigma6 = 0.0_dp |
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!! |
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real ( kind = dp ) :: tp6 |
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real ( kind = dp ) :: tp12 |
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|
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real ( kind = dp ) :: delta = 0.0_dp |
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end type lj_mixed_params |
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type (lj_mixed_params), dimension(:,:), pointer :: ljMixed |
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contains |
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subroutine init_ljFF(ListHead,status) |
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type (atype),pointer :: ListHead |
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integer :: nTypes |
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subroutine init_ljFF(status) |
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integer, intent(out) :: status |
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integer :: myStatus |
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status = 0 |
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call createMixingList(ListHead,myStatus) |
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call createMixingList(myStatus) |
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if (myStatus /= 0) then |
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status = -1 |
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return |
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end subroutine init_ljFF |
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subroutine createMixingList(ListHead,status) |
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type (atype), pointer :: ListHead |
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integer :: listSize |
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subroutine createMixingList(status) |
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integer :: nAtypes |
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integer :: status |
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integer :: i |
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integer :: j |
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type (atype), pointer :: tmpPtr_i => null() |
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type (atype), pointer :: tmpPtr_j => null() |
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real ( kind = dp ) :: mySigma_i,mySigma_j |
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real ( kind = dp ) :: myEpsilon_i,myEpsilon_j |
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real ( kind = dp ) :: rcut, rcut6 |
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status = 0 |
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listSize = get_this_ListLen(ListHead) |
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if (listSize == 0) then |
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nAtypes = getSize(atypes) |
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if (nAtypes == 0) then |
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status = -1 |
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return |
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end if |
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> |
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if (.not. associated(ljMixed)) then |
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allocate(ljMixed(listSize,listSize)) |
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allocate(ljMixed(nAtypes, nAtypes)) |
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else |
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status = -1 |
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return |
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end if |
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tmpPtr_i => ListHead |
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tmpPtr_j => tmpPtr_i%next |
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do while (associated(tmpPtr_i)) |
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i = i + 1 |
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call getRcut(rcut, rcut6=rcut6) |
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do i = 1, nAtypes |
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> |
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call getElementProperty(atypes,i,"lj_epsilon",myEpsilon_i) |
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call getElementProperty(atypes,i,"lj_sigma", mySigma_i) |
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! do self mixing rule |
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ljMixed(i,i)%sigma = tmpPtr_i%lj_sigma |
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ljMixed(i,i)%sigma = mySigma_i |
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ljMixed(i,i)%sigma2 = (ljMixed(i,i)%sigma) ** 2 |
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ljMixed(i,i)%sigma6 = (ljMixed(i,i)%sigma) ** 6 |
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ljMixed(i,i)%epsilon = tmpPtr_i%lj_epsilon |
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j = i + 1 |
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do while (associated(tmpPtr_j)) |
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ljMixed(i,i)%tp6 = ljMixed(i,i)%sigma6/rcut6 |
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ljMixed(i,i)%tp12 = (ljMixed(i,i)%tp6) ** 2 |
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ljMixed(i,i)%epsilon = myEpsilon_i |
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ljMixed(i,i)%delta = -4.0_DP * ljMixed(i,i)%epsilon * & |
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(ljMixed(i,i)%tp12 - ljMixed(i,i)%tp6) |
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|
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do j = i + 1, nAtypes |
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call getElementProperty(atypes,j,"lj_epsilon",myEpsilon_j) |
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> |
call getElementProperty(atypes,j,"lj_sigma", mySigma_j) |
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ljMixed(i,j)%sigma = & |
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calcLJMix("sigma",tmpPtr_i%lj_sigma, & |
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tmpPtr_j%lj_sigma) |
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calcLJMix("sigma",mySigma_i, & |
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mySigma_j) |
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ljMixed(i,j)%sigma2 = & |
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(ljMixed(i,j)%sigma)**2 |
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– |
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ljMixed(i,j)%sigma6 = & |
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(ljMixed(i,j)%sigma)**6 |
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+ |
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ljMixed(i,j)%tp6 = ljMixed(i,j)%sigma6/rcut6 |
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ljMixed(i,j)%tp12 = (ljMixed(i,j)%tp6) ** 2 |
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ljMixed(i,j)%epsilon = & |
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calcLJMix("epsilon",tmpPtr_i%lj_epsilon, & |
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< |
tmpPtr_j%lj_epsilon) |
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> |
calcLJMix("epsilon",myEpsilon_i, & |
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> |
myEpsilon_j) |
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> |
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> |
ljMixed(i,j)%delta = -4.0_DP * ljMixed(i,j)%epsilon * & |
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(ljMixed(i,j)%tp12 - ljMixed(i,j)%tp6) |
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> |
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> |
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ljMixed(j,i)%sigma = ljMixed(i,j)%sigma |
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ljMixed(j,i)%sigma2 = ljMixed(i,j)%sigma2 |
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ljMixed(j,i)%sigma6 = ljMixed(i,j)%sigma6 |
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ljMixed(j,i)%tp6 = ljMixed(i,j)%tp6 |
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ljMixed(j,i)%tp12 = ljMixed(i,j)%tp12 |
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ljMixed(j,i)%epsilon = ljMixed(i,j)%epsilon |
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+ |
ljMixed(j,i)%delta = ljMixed(i,j)%delta |
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– |
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– |
tmpPtr_j => tmpPtr_j%next |
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j = j + 1 |
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end do |
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– |
! advance pointers |
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tmpPtr_i => tmpPtr_i%next |
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– |
if (associated(tmpPtr_i)) then |
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– |
tmpPtr_j => tmpPtr_i%next |
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– |
endif |
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– |
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end do |
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end subroutine createMixingList |
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< |
subroutine do_lj_pair(atom1, atom2, d, rij, pot, f) |
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> |
subroutine do_lj_pair(atom1, atom2, d, rij, r2, pot, f) |
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integer, intent(in) :: atom1, atom2 |
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< |
real( kind = dp ), intent(in) :: rij |
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> |
real( kind = dp ), intent(in) :: rij, r2 |
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real( kind = dp ) :: pot |
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real( kind = dp ), dimension(3, getNlocal()) :: f |
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real( kind = dp ), intent(in), dimension(3) :: d |
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real( kind = dp ) :: drdx, drdy, drdz |
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real( kind = dp ) :: fx, fy, fz |
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real( kind = dp ) :: pot_temp, dudr |
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– |
real( kind = dp ) :: sigma |
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– |
real( kind = dp ) :: sigma2 |
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real( kind = dp ) :: sigma6 |
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real( kind = dp ) :: epsilon |
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– |
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real( kind = dp ) :: rcut |
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– |
real( kind = dp ) :: rcut2 |
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– |
real( kind = dp ) :: rcut6 |
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– |
real( kind = dp ) :: r2 |
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real( kind = dp ) :: r6 |
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– |
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real( kind = dp ) :: t6 |
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real( kind = dp ) :: t12 |
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– |
real( kind = dp ) :: tp6 |
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– |
real( kind = dp ) :: tp12 |
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real( kind = dp ) :: delta |
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|
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! Look up the correct parameters in the mixing matrix |
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< |
sigma = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma |
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< |
sigma2 = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma2 |
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< |
sigma6 = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma6 |
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< |
epsilon = ljMixed(atype1%atype_ident,atype2%atype_ident)%epsilon |
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> |
#ifdef IS_MPI |
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> |
sigma6 = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma6 |
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> |
epsilon = ljMixed(atid_Row(atom1),atid_Col(atom2))%epsilon |
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> |
delta = ljMixed(atid_Row(atom1),atid_Col(atom2))%delta |
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> |
#else |
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> |
sigma6 = ljMixed(atid(atom1),atid(atom2))%sigma6 |
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> |
epsilon = ljMixed(atid(atom1),atid(atom2))%epsilon |
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> |
delta = ljMixed(atid(atom1),atid(atom2))%delta |
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> |
#endif |
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|
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< |
call getRcut(rcut,rcut2=rcut2,rcut6=rcut6) |
| 167 |
> |
call getRcut(rcut) |
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|
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– |
r2 = rij * rij |
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r6 = r2 * r2 * r2 |
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|
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t6 = sigma6/ r6 |
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t12 = t6 * t6 |
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< |
|
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< |
tp6 = sigma6 / rcut6 |
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< |
tp12 = tp6*tp6 |
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< |
|
| 180 |
< |
delta = -4.0_DP * epsilon * (tp12 - tp6) |
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< |
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> |
|
| 174 |
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if (rij.le.rcut) then |
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pot_temp = 4.0E0_DP * epsilon * (t12 - t6) + delta |
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tau_Temp(9) = tau_Temp(9) + fz * d(3) |
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virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
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endif |
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< |
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> |
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endif |
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return |
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end subroutine do_lj_pair |
