| 2 |
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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 1.4 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 1.8 2003-03-12 20:00:58 gezelter Exp $, $Date: 2003-03-12 20:00:58 $, $Name: not supported by cvs2svn $, $Revision: 1.8 $ |
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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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use forceGlobals |
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< |
use atype_typedefs |
| 11 |
> |
use atype_module |
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use vector_class |
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#ifdef IS_MPI |
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use mpiSimulation |
| 15 |
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#endif |
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implicit none |
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PRIVATE |
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+ |
|
| 19 |
+ |
integer, save :: LJ_Mixing_Policy |
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+ |
integer, parameter :: LB_Mixing_Rule = 1 |
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+ |
integer, parameter :: Explicit_Mixing_Rule = 2 |
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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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+ |
logical, save :: LJ_FF_initialized = .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 :: init_LJ_FF |
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public :: do_lj_pair |
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|
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type :: lj_mixed_params |
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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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+ |
|
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end type lj_mixed_params |
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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_LJ_FF(mix_Policy, status) |
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> |
character(len=100), intent(in) :: mix_Policy |
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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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if ((mix_Policy == "standard") .or. (mix_Policy == "LB")) then |
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LJ_Mixing_Policy = LB_Mixing_Rule |
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else |
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if (mix_Policy == "explicit") then |
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LJ_Mixing_Policy = Explicit_Mixing_Rule |
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else |
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write(*,*) 'Unknown Mixing Policy!' |
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status = -1 |
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return |
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endif |
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endif |
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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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< |
end subroutine init_ljFF |
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> |
LJ_FF_initialized = .true. |
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> |
|
| 76 |
> |
end subroutine init_LJ_FF |
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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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> |
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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|
| 88 |
< |
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 |
| 93 |
< |
|
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< |
|
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> |
|
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if (.not. associated(ljMixed)) then |
| 95 |
< |
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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< |
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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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> |
call getRcut(rcut, rc6=rcut6) |
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> |
do i = 1, nAtypes |
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> |
|
| 103 |
> |
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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|
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– |
ljMixed(i,i)%sigma2 = (ljMixed(i,i)%sigma) ** 2 |
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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%lj_epsilon |
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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)%tp6 = ljMixed(i,i)%sigma6/rcut6 |
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> |
|
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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%lj_sigma, & |
| 124 |
< |
tmpPtr_j%lj_sigma) |
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< |
|
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< |
ljMixed(i,j)%sigma2 = & |
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< |
(ljMixed(i,j)%sigma)**2 |
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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)%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 = & |
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< |
calcLJMix("epsilon",tmpPtr_i%lj_epsilon, & |
| 137 |
< |
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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– |
|
| 120 |
– |
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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|
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end subroutine createMixingList |
| 154 |
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|
| 155 |
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|
| 156 |
< |
subroutine do_lj_pair(atom1, atom2, d, rij, pot, f) |
| 156 |
> |
subroutine do_lj_pair(atom1, atom2, d, rij, r2, pot, f, do_pot, do_stress) |
| 157 |
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|
| 158 |
|
integer, intent(in) :: atom1, atom2 |
| 159 |
< |
real( kind = dp ), intent(in) :: rij |
| 159 |
> |
real( kind = dp ), intent(in) :: rij, r2 |
| 160 |
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real( kind = dp ) :: pot |
| 161 |
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real( kind = dp ), dimension(3, getNlocal()) :: f |
| 162 |
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real( kind = dp ), intent(in), dimension(3) :: d |
| 163 |
+ |
logical, intent(in) :: do_pot, do_stress |
| 164 |
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|
| 165 |
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! local Variables |
| 166 |
|
real( kind = dp ) :: drdx, drdy, drdz |
| 167 |
|
real( kind = dp ) :: fx, fy, fz |
| 168 |
|
real( kind = dp ) :: pot_temp, dudr |
| 146 |
– |
real( kind = dp ) :: sigma |
| 147 |
– |
real( kind = dp ) :: sigma2 |
| 169 |
|
real( kind = dp ) :: sigma6 |
| 170 |
|
real( kind = dp ) :: epsilon |
| 150 |
– |
|
| 171 |
|
real( kind = dp ) :: rcut |
| 152 |
– |
real( kind = dp ) :: rcut2 |
| 153 |
– |
real( kind = dp ) :: rcut6 |
| 154 |
– |
real( kind = dp ) :: r2 |
| 172 |
|
real( kind = dp ) :: r6 |
| 156 |
– |
|
| 173 |
|
real( kind = dp ) :: t6 |
| 174 |
|
real( kind = dp ) :: t12 |
| 159 |
– |
real( kind = dp ) :: tp6 |
| 160 |
– |
real( kind = dp ) :: tp12 |
| 175 |
|
real( kind = dp ) :: delta |
| 176 |
|
|
| 177 |
|
! Look up the correct parameters in the mixing matrix |
| 178 |
< |
sigma = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma |
| 179 |
< |
sigma2 = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma2 |
| 180 |
< |
sigma6 = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma6 |
| 181 |
< |
epsilon = ljMixed(atype1%atype_ident,atype2%atype_ident)%epsilon |
| 178 |
> |
#ifdef IS_MPI |
| 179 |
> |
sigma6 = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma6 |
| 180 |
> |
epsilon = ljMixed(atid_Row(atom1),atid_Col(atom2))%epsilon |
| 181 |
> |
delta = ljMixed(atid_Row(atom1),atid_Col(atom2))%delta |
| 182 |
> |
#else |
| 183 |
> |
sigma6 = ljMixed(atid(atom1),atid(atom2))%sigma6 |
| 184 |
> |
epsilon = ljMixed(atid(atom1),atid(atom2))%epsilon |
| 185 |
> |
delta = ljMixed(atid(atom1),atid(atom2))%delta |
| 186 |
> |
#endif |
| 187 |
|
|
| 188 |
< |
call getRcut(rcut,rcut2=rcut2,rcut6=rcut6) |
| 188 |
> |
call getRcut(rcut) |
| 189 |
|
|
| 171 |
– |
r2 = rij * rij |
| 190 |
|
r6 = r2 * r2 * r2 |
| 191 |
|
|
| 192 |
|
t6 = sigma6/ r6 |
| 193 |
|
t12 = t6 * t6 |
| 194 |
< |
|
| 177 |
< |
tp6 = sigma6 / rcut6 |
| 178 |
< |
tp12 = tp6*tp6 |
| 179 |
< |
|
| 180 |
< |
delta = -4.0_DP * epsilon * (tp12 - tp6) |
| 181 |
< |
|
| 194 |
> |
|
| 195 |
|
if (rij.le.rcut) then |
| 196 |
|
|
| 197 |
|
pot_temp = 4.0E0_DP * epsilon * (t12 - t6) + delta |
| 207 |
|
fz = dudr * drdz |
| 208 |
|
|
| 209 |
|
#ifdef IS_MPI |
| 210 |
< |
pot_Row(atom1) = pot_Row(atom1) + pot_temp*0.5 |
| 211 |
< |
pot_Col(atom2) = pot_Col(atom2) + pot_temp*0.5 |
| 210 |
> |
if (do_pot) then |
| 211 |
> |
pot_Row(atom1) = pot_Row(atom1) + pot_temp*0.5 |
| 212 |
> |
pot_Col(atom2) = pot_Col(atom2) + pot_temp*0.5 |
| 213 |
> |
endif |
| 214 |
|
|
| 215 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 216 |
|
f_Row(2,atom1) = f_Row(2,atom1) + fy |
| 221 |
|
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 222 |
|
|
| 223 |
|
#else |
| 224 |
< |
pot = pot + pot_temp |
| 224 |
> |
if (do_pot) pot = pot + pot_temp |
| 225 |
|
|
| 226 |
|
f(1,atom1) = f(1,atom1) + fx |
| 227 |
|
f(2,atom1) = f(2,atom1) + fy |
| 232 |
|
f(3,atom2) = f(3,atom2) - fz |
| 233 |
|
#endif |
| 234 |
|
|
| 235 |
< |
if (doStress()) then |
| 235 |
> |
if (do_stress) then |
| 236 |
|
tau_Temp(1) = tau_Temp(1) + fx * d(1) |
| 237 |
|
tau_Temp(2) = tau_Temp(2) + fx * d(2) |
| 238 |
|
tau_Temp(3) = tau_Temp(3) + fx * d(3) |
| 244 |
|
tau_Temp(9) = tau_Temp(9) + fz * d(3) |
| 245 |
|
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 246 |
|
endif |
| 247 |
< |
|
| 247 |
> |
|
| 248 |
|
endif |
| 249 |
|
return |
| 250 |
|
end subroutine do_lj_pair |
| 251 |
|
|
| 252 |
|
|
| 253 |
< |
!! Calculates the mixing for sigma or epslon based on character |
| 254 |
< |
!! string for initialzition of mixing array. |
| 253 |
> |
!! Calculates the mixing for sigma or epslon |
| 254 |
> |
|
| 255 |
|
function calcLJMix(thisParam,param1,param2,status) result(myMixParam) |
| 256 |
|
character(len=*) :: thisParam |
| 257 |
|
real(kind = dp) :: param1 |
| 258 |
|
real(kind = dp) :: param2 |
| 259 |
|
real(kind = dp ) :: myMixParam |
| 260 |
< |
character(len = getStringLen()) :: thisMixingRule |
| 261 |
< |
integer, optional :: status |
| 262 |
< |
|
| 248 |
< |
!! get the mixing rules from the simulation |
| 249 |
< |
thisMixingRule = returnMixingRules() |
| 260 |
> |
|
| 261 |
> |
integer, optional :: status |
| 262 |
> |
|
| 263 |
|
myMixParam = 0.0_dp |
| 264 |
|
|
| 265 |
|
if (present(status)) status = 0 |
| 266 |
< |
select case (thisMixingRule) |
| 267 |
< |
case ("standard") |
| 266 |
> |
select case (LJ_Mixing_Policy) |
| 267 |
> |
case (LB_Mixing_Rule) |
| 268 |
|
select case (thisParam) |
| 269 |
|
case ("sigma") |
| 270 |
|
myMixParam = 0.5_dp * (param1 + param2) |
| 273 |
|
case default |
| 274 |
|
status = -1 |
| 275 |
|
end select |
| 263 |
– |
case("LJglass") |
| 276 |
|
case default |
| 277 |
|
status = -1 |
| 278 |
|
end select |
