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!! Corresponds to the force field defined in lj_FF.cpp |
3 |
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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 1.2 2003-03-10 19:26:45 chuckv Exp $, $Date: 2003-03-10 19:26:45 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ |
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!! @version $Id: calc_LJ_FF.F90,v 1.5 2003-03-12 14:55:29 chuckv Exp $, $Date: 2003-03-12 14:55:29 $, $Name: not supported by cvs2svn $, $Revision: 1.5 $ |
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module lj_ff |
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module lj |
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use simulation |
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use definitions |
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use generic_lists |
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|
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use forceGlobals |
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use atype_typedefs |
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use vector_class |
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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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|
21 |
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!! Logical has lj force field module been initialized? |
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|
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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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|
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!! Public methods and data |
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public :: getLjPot |
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|
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|
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!! Public methods and data |
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public :: init_ljFF |
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|
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public :: do_lj_pair |
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|
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type :: lj_mixed_params |
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!! Mass of Particle |
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real ( kind = dp ) :: mass = 0.0_dp |
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!! Lennard-Jones epslon |
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!! Lennard-Jones epsilon |
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real ( kind = dp ) :: epsilon = 0.0_dp |
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!! Lennard-Jones Sigma |
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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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!! 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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|
40 |
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real ( kind = dp ) :: delta = 0.0_dp |
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|
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end type lj_mixed_params |
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|
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type (lj_mixed_params), dimension(:,:) :: ljMixed |
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|
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type (lj_mixed_params), dimension(:,:), pointer :: ljMixed |
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|
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contains |
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|
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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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|
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integer :: myStatus |
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|
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|
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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 if |
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|
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|
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end subroutine init_ljFF |
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|
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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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|
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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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|
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integer :: i = 0 |
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integer :: j = 0 |
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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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|
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listSize = getListLen(ListHead) |
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|
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nAtypes = getSize(atype) |
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if (listSize == 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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|
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|
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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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else |
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status = -1 |
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return |
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end if |
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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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|
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|
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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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! do self mixing rule |
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ljMixed(i,i)%sigma = tmpPtr_i%sigma |
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|
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ljMixed(i,i)%sigma2 = (ljMixed(i,i)%sigma) ** 2 |
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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 = mySigma_i |
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|
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ljMixed(i,i)%sigma6 = (ljMixed(i,i)%sigma) ** 6 |
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ljMixed(i,i)%epsilon = tmpPtr_i%epsilon |
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ljMixed(i,i)%tp6 = ljMixed(i,i)%sigma6/rcut6 |
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|
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j = i + 1 |
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do while (associated(tmpPtr_j)) |
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ljMixed(i,i)%tp12 = (ljMixed(i,i)%tp6) ** 2 |
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|
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ljMixed(i,i)%epsilon = myEpsilon_i |
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|
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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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|
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ljMixed(i,j)%sigma = & |
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calcLJMix("sigma",tmpPtr_i%sigma, & |
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tmpPtr_j%sigma) |
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calcLJMix("sigma",mySigma_i, & |
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mySigma_j) |
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|
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ljMixed(i,j)%sigma2 = & |
110 |
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(ljMixed(i,j)%sigma)**2 |
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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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|
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ljMixed(i,j)%tp6 = ljMixed(i,j)%sigma6/rcut6 |
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|
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ljMixed(i,j)%tp12 = (ljMixed(i,j)%tp6) ** 2 |
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|
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|
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ljMixed(i,j)%epsilon = & |
120 |
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calcLJMix("epsilon",tmpPtr_i%epsilon, & |
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tmpPtr_j%epsilon) |
120 |
> |
calcLJMix("epsilon",myEpsilon_i, & |
121 |
> |
myEpsilon_j) |
122 |
> |
|
123 |
> |
ljMixed(i,j)%delta = -4.0_DP * ljMixed(i,j)%epsilon * & |
124 |
> |
(ljMixed(i,j)%tp12 - ljMixed(i,j)%tp6) |
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> |
|
126 |
> |
|
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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 |
129 |
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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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|
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|
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tmpPtr_j => tmpPtr_j%next |
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j = j + 1 |
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ljMixed(j,i)%delta = ljMixed(i,j)%delta |
133 |
> |
|
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end do |
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! advance pointers |
128 |
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tmpPtr_i => tmpPtr_i%next |
129 |
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if (associated(tmpPtr_i)) then |
130 |
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tmpPtr_j => tmpPtr_i%next |
131 |
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endif |
132 |
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|
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end do |
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|
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end subroutine createMixingList |
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|
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subroutine do_lj_pair(atom1, atom2, d, rij, pot, f) |
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integer, intent(in) :: atom1, atom2 |
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real( kind = dp ), intent(in) :: rij |
145 |
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real( kind = dp ) :: pot |
146 |
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real( kind = dp ), dimension(3, getNlocal()) :: f |
147 |
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real( kind = dp ), intent(in), dimension(3) :: d |
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|
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|
150 |
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|
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!! Calculates the potential between two lj particles based on two lj_atype pointers, optionally returns second |
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!! derivatives. |
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subroutine getLjForce(r,pot,dudr,atype1,atype2,d2,status) |
144 |
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! arguments |
145 |
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!! Length of vector between particles |
146 |
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real( kind = dp ), intent(in) :: r |
147 |
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!! Potential Energy |
148 |
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real( kind = dp ), intent(out) :: pot |
149 |
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!! Derivatve wrt postion |
150 |
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real( kind = dp ), intent(out) :: dudr |
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!! Second Derivative, optional, used mainly for normal mode calculations. |
152 |
< |
real( kind = dp ), intent(out), optional :: d2 |
153 |
< |
|
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< |
type (atype), pointer :: atype1 |
155 |
< |
type (atype), pointer :: atype2 |
156 |
< |
|
157 |
< |
integer, intent(out), optional :: status |
158 |
< |
|
159 |
< |
! local Variables |
149 |
> |
! local Variables |
150 |
> |
real( kind = dp ) :: drdx, drdy, drdz |
151 |
> |
real( kind = dp ) :: fx, fy, fz |
152 |
> |
real( kind = dp ) :: pot_temp, dudr |
153 |
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real( kind = dp ) :: sigma |
154 |
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real( kind = dp ) :: sigma2 |
155 |
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real( kind = dp ) :: sigma6 |
167 |
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real( kind = dp ) :: tp12 |
168 |
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real( kind = dp ) :: delta |
169 |
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|
170 |
< |
logical :: doSec = .false. |
170 |
> |
! Look up the correct parameters in the mixing matrix |
171 |
> |
#ifdef IS_MPI |
172 |
> |
sigma = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma |
173 |
> |
sigma6 = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma6 |
174 |
> |
tp6 = ljMixed(atid_Row(atom1),atid_col(atom2))%tp6 |
175 |
> |
tp12 = ljMixed(atid_Row(atom1),atid_Col(atom2))%tp12 |
176 |
> |
epsilon = ljMixed(atid_Row(atom1),atid_Col(atom2))%epsilon |
177 |
> |
delta = ljMixed(atid_Row(atom1),atid_Col(atom2))%delta |
178 |
> |
#else |
179 |
> |
sigma = ljMixed(atid(atom1),atid(atom2))%sigma |
180 |
> |
sigma6 = ljMixed(atid(atom1),atid(atom2))%sigma6 |
181 |
> |
tp6 = ljMixed(atid(atom1),atid(atom2))%tp6 |
182 |
> |
tp12 = ljMixed(atid(atom1),atid(atom2))%tp12 |
183 |
> |
epsilon = ljMixed(atid(atom1),atid(atom2))%epsilon |
184 |
> |
delta = ljMixed(atid(atom1),atid(atom2))%delta |
185 |
> |
#endif |
186 |
|
|
187 |
< |
integer :: errorStat |
188 |
< |
|
181 |
< |
!! Optional Argument Checking |
182 |
< |
! Check to see if we need to do second derivatives |
187 |
> |
|
188 |
> |
call getRcut(rcut) |
189 |
|
|
190 |
< |
if (present(d2)) doSec = .true. |
185 |
< |
if (present(status)) status = 0 |
186 |
< |
|
187 |
< |
! Look up the correct parameters in the mixing matrix |
188 |
< |
sigma = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma |
189 |
< |
sigma2 = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma2 |
190 |
< |
sigma6 = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma6 |
191 |
< |
epsilon = ljMixed(atype1%atype_ident,atype2%atype_ident)%epsilon |
192 |
< |
|
193 |
< |
|
194 |
< |
|
195 |
< |
|
196 |
< |
call getRcut(rcut,rcut2=rcut2,rcut6=rcut6,status=errorStat) |
197 |
< |
|
198 |
< |
r2 = r * r |
190 |
> |
r2 = rij * rij |
191 |
|
r6 = r2 * r2 * r2 |
192 |
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|
193 |
|
t6 = sigma6/ r6 |
194 |
|
t12 = t6 * t6 |
195 |
+ |
|
196 |
+ |
if (rij.le.rcut) then |
197 |
+ |
|
198 |
+ |
pot_temp = 4.0E0_DP * epsilon * (t12 - t6) + delta |
199 |
|
|
200 |
+ |
dudr = 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
201 |
|
|
202 |
< |
|
203 |
< |
tp6 = sigma6 / rcut6 |
204 |
< |
tp12 = tp6*tp6 |
205 |
< |
|
206 |
< |
delta = -4.0E0_DP*epsilon * (tp12 - tp6) |
207 |
< |
|
208 |
< |
if (r.le.rcut) then |
209 |
< |
pot = 4.0E0_DP * epsilon * (t12 - t6) + delta |
210 |
< |
dudr = 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / r |
211 |
< |
if(doSec) d2 = 24.0E0_DP * epsilon * (26.0E0_DP*t12 - 7.0E0_DP*t6)/r/r |
212 |
< |
else |
216 |
< |
pot = 0.0E0_DP |
217 |
< |
dudr = 0.0E0_DP |
218 |
< |
if(doSec) d2 = 0.0E0_DP |
219 |
< |
endif |
220 |
< |
|
221 |
< |
return |
202 |
> |
drdx = -d(1) / rij |
203 |
> |
drdy = -d(2) / rij |
204 |
> |
drdz = -d(3) / rij |
205 |
> |
|
206 |
> |
fx = dudr * drdx |
207 |
> |
fy = dudr * drdy |
208 |
> |
fz = dudr * drdz |
209 |
> |
|
210 |
> |
#ifdef IS_MPI |
211 |
> |
pot_Row(atom1) = pot_Row(atom1) + pot_temp*0.5 |
212 |
> |
pot_Col(atom2) = pot_Col(atom2) + pot_temp*0.5 |
213 |
|
|
214 |
+ |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
215 |
+ |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
216 |
+ |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
217 |
|
|
218 |
+ |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
219 |
+ |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
220 |
+ |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
221 |
|
|
222 |
< |
end subroutine getLJForce |
222 |
> |
#else |
223 |
> |
pot = pot + pot_temp |
224 |
|
|
225 |
+ |
f(1,atom1) = f(1,atom1) + fx |
226 |
+ |
f(2,atom1) = f(2,atom1) + fy |
227 |
+ |
f(3,atom1) = f(3,atom1) + fz |
228 |
|
|
229 |
< |
!! Calculates the mixing for sigma or epslon based on character string for initialzition of mixing array. |
229 |
> |
f(1,atom2) = f(1,atom2) - fx |
230 |
> |
f(2,atom2) = f(2,atom2) - fy |
231 |
> |
f(3,atom2) = f(3,atom2) - fz |
232 |
> |
#endif |
233 |
> |
|
234 |
> |
if (doStress()) then |
235 |
> |
tau_Temp(1) = tau_Temp(1) + fx * d(1) |
236 |
> |
tau_Temp(2) = tau_Temp(2) + fx * d(2) |
237 |
> |
tau_Temp(3) = tau_Temp(3) + fx * d(3) |
238 |
> |
tau_Temp(4) = tau_Temp(4) + fy * d(1) |
239 |
> |
tau_Temp(5) = tau_Temp(5) + fy * d(2) |
240 |
> |
tau_Temp(6) = tau_Temp(6) + fy * d(3) |
241 |
> |
tau_Temp(7) = tau_Temp(7) + fz * d(1) |
242 |
> |
tau_Temp(8) = tau_Temp(8) + fz * d(2) |
243 |
> |
tau_Temp(9) = tau_Temp(9) + fz * d(3) |
244 |
> |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
245 |
> |
endif |
246 |
> |
|
247 |
> |
endif |
248 |
> |
return |
249 |
> |
end subroutine do_lj_pair |
250 |
> |
|
251 |
> |
|
252 |
> |
!! Calculates the mixing for sigma or epslon based on character |
253 |
> |
!! string for initialzition of mixing array. |
254 |
|
function calcLJMix(thisParam,param1,param2,status) result(myMixParam) |
255 |
|
character(len=*) :: thisParam |
256 |
|
real(kind = dp) :: param1 |
258 |
|
real(kind = dp ) :: myMixParam |
259 |
|
character(len = getStringLen()) :: thisMixingRule |
260 |
|
integer, optional :: status |
261 |
< |
|
262 |
< |
!! get the mixing rules from the simulation |
261 |
> |
|
262 |
> |
!! get the mixing rules from the simulation |
263 |
|
thisMixingRule = returnMixingRules() |
264 |
|
myMixParam = 0.0_dp |
265 |
< |
|
265 |
> |
|
266 |
|
if (present(status)) status = 0 |
267 |
|
select case (thisMixingRule) |
268 |
< |
case ("standard") |
269 |
< |
select case (thisParam) |
270 |
< |
case ("sigma") |
271 |
< |
myMixParam = 0.5_dp * (param1 + param2) |
272 |
< |
case ("epsilon") |
273 |
< |
myMixParam = sqrt(param1 * param2) |
274 |
< |
case default |
275 |
< |
status = -1 |
276 |
< |
end select |
268 |
> |
case ("standard") |
269 |
> |
select case (thisParam) |
270 |
> |
case ("sigma") |
271 |
> |
myMixParam = 0.5_dp * (param1 + param2) |
272 |
> |
case ("epsilon") |
273 |
> |
myMixParam = sqrt(param1 * param2) |
274 |
> |
case default |
275 |
> |
status = -1 |
276 |
> |
end select |
277 |
|
case("LJglass") |
278 |
|
case default |
279 |
|
status = -1 |
280 |
|
end select |
281 |
|
end function calcLJMix |
282 |
< |
|
283 |
< |
|
259 |
< |
|
260 |
< |
end module lj_ff |
282 |
> |
|
283 |
> |
end module lj |