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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: LJ.F90,v 1.1 2004-10-20 04:02:48 gezelter Exp $, $Date: 2004-10-20 04:02:48 $, $Name: not supported by cvs2svn $, $Revision: 1.1 $ |
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!! @version $Id: LJ.F90,v 1.2 2004-10-21 15:25:30 chuckv Exp $, $Date: 2004-10-21 15:25:30 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ |
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module lj |
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use definitions |
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use atype_module |
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use switcheroo |
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use vector_class |
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implicit none |
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PRIVATE |
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integer, parameter :: DP = selected_real_kind(15) |
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#define __FORTRAN90 |
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#include "UseTheForce/fForceField.h" |
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public :: init_LJ_FF |
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public :: setCutoffLJ |
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public :: do_lj_pair |
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public :: newLJtype |
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!! structure for lj type parameters |
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type, private :: ljType |
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integer :: lj_ident |
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real(kind=dp) :: lj_sigma |
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real(kind=dp) :: lj_epsilon |
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end type ljType |
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!! List of lj type parameters |
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type, private :: ljTypeList |
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integer :: n_lj_types = 0 |
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integer :: currentAddition = 0 |
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type(ljType), pointer :: ljParams(:) => null() |
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end type ljTypeList |
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!! The list of lj Parameters |
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type (ljTypeList), save :: ljParameterList |
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type :: lj_mixed_params |
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!! Lennard-Jones epsilon |
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real ( kind = dp ) :: epsilon = 0.0_dp |
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type (lj_mixed_params), dimension(:,:), pointer :: ljMixed |
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contains |
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subroutine newLJtype(ident,lj_sigma,lj_epsilon,status) |
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integer,intent(in) :: ident |
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real(kind=dp),intent(in) :: lj_sigma |
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real(kind=dp),intent(in) :: lj_epsilon |
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integer,intent(out) :: status |
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integer,pointer :: Matchlist(:) => null() |
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integer :: current |
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integer :: nAtypes |
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status = 0 |
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!! Assume that atypes has already been set and get the total number of types in atypes |
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! check to see if this is the first time into |
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if (.not.associated(ljParameterList%ljParams)) then |
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call getMatchingElementList(atypes, "is_lj", .true., nAtypes, MatchList) |
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ljParameterList%n_lj_types = nAtypes |
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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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allocate(ljParameterList%ljParams(nAtypes)) |
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end if |
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ljParameterList%currentAddition = ljParameterList%currentAddition + 1 |
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current = ljParameterList%currentAddition |
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! set the values for ljParameterList |
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ljParameterList%ljParams(current)%lj_ident = ident |
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ljParameterList%ljParams(current)%lj_epsilon = lj_epsilon |
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ljParameterList%ljParams(current)%lj_sigma = lj_sigma |
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end subroutine newLJtype |
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subroutine init_LJ_FF(mix_Policy, status) |
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integer, intent(in) :: mix_Policy |
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integer, intent(out) :: status |
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logical :: I_isLJ, J_isLJ |
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status = 0 |
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nAtypes = getSize(atypes) |
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! we only allocate this array to the number of lj_atypes |
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nAtypes = size(ljParameterList%ljParams) |
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if (nAtypes == 0) then |
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status = -1 |
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return |
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! This loops through all atypes, even those that don't support LJ forces. |
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do i = 1, nAtypes |
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call getElementProperty(atypes, i, "is_LJ", I_isLJ) |
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if (I_isLJ) then |
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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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myEpsilon_i = ljParameterList%ljParams(i)%lj_epsilon |
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mySigma_i = ljParameterList%ljParams(i)%lj_sigma |
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! do self mixing rule |
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ljMixed(i,i)%sigma = mySigma_i |
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do j = i + 1, nAtypes |
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call getElementProperty(atypes, j, "is_LJ", J_isLJ) |
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if (J_isLJ) then |
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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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myEpsilon_j = ljParameterList%ljParams(j)%lj_epsilon |
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mySigma_j = ljParameterList%ljParams(j)%lj_sigma |
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ljMixed(i,j)%sigma = & |
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calcLJMix("sigma",mySigma_i, & |
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mySigma_j) |
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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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endif |
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end do |
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endif |
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end do |
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end subroutine createMixingList |
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end function calcLJMix |
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end module lj |
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subroutine newLJtype(ident,lj_sigma,lj_epsilon,status) |
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use lj, ONLY : module_newLJtype => newLJtype |
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integer, parameter :: DP = selected_real_kind(15) |
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integer,intent(inout) :: ident |
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real(kind=dp),intent(inout) :: lj_sigma |
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real(kind=dp),intent(inout) :: lj_epsilon |
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integer,intent(inout) :: status |
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call module_newLJtype(ident,lj_sigma,lj_epsilon,status) |
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end subroutine newLJtype |
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