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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 1.1 2003-03-07 18:26:30 chuckv Exp $, $Date: 2003-03-07 18:26:30 $, $Name: not supported by cvs2svn $, $Revision: 1.1 $ |
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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_atypes |
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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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< |
|
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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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type :: lj_mixed |
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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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> |
public :: do_lj_pair |
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> |
|
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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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!! 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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< |
end type lj_mixed |
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|
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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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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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status = 0 |
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call createMixinList(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 :: outerCounter = 0 |
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integer :: innerCounter = 0 |
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type (atype), pointer :: tmpPtrOuter => null() |
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type (atype), pointer :: tmpPtrInner => 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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> |
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)%tp6 = ljMixed(i,i)%sigma6/rcut6 |
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|
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tmpPtrOuter => ljListHead |
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tmpPtrInner => tmpPtrOuter%next |
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do while (associated(tmpPtrOuter)) |
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outerCounter = outerCounter + 1 |
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! do self mixing rule |
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< |
ljMixed(outerCounter,outerCounter)%sigma = tmpPtrOuter%sigma |
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< |
|
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ljMixed(outerCounter,outerCounter)%sigma2 = ljMixed(outerCounter,outerCounter)%sigma & |
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* ljMixed(outerCounter,outerCounter)%sigma |
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|
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ljMixed(outerCounter,outerCounter)%sigma6 = ljMixed(outerCounter,outerCounter)%sigma2 & |
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* ljMixed(outerCounter,outerCounter)%sigma2 & |
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< |
* ljMixed(outerCounter,outerCounter)%sigma2 |
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< |
|
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ljMixed(outerCounter,outerCounter)%epsilon = tmpPtrOuter%epsilon |
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> |
ljMixed(i,i)%tp12 = (ljMixed(i,i)%tp6) ** 2 |
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|
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< |
innerCounter = outerCounter + 1 |
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< |
do while (associated(tmpPtrInner)) |
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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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< |
ljMixed(outerCounter,innerCounter)%sigma = & |
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< |
calcLJMix("sigma",tmpPtrOuter%sigma, & |
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< |
tmpPtrInner%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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|
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< |
ljMixed(outerCounter,innerCounter)%sigma2 = & |
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< |
(ljMixed(outerCounter,innerCounter)%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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– |
ljMixed(outerCounter,innerCounter)%sigma6 = & |
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– |
(ljMixed(outerCounter,innerCounter)%sigma)**6 |
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|
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< |
ljMixed(outerCounter,innerCounter)%epsilon = & |
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< |
calcLJMix("epsilon",tmpPtrOuter%epsilon, & |
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< |
tmpPtrInner%epsilon) |
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< |
ljMixed(innerCounter,outerCounter)%sigma = ljMixed(outerCounter,innerCounter)%sigma |
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< |
ljMixed(innerCounter,outerCounter)%sigma2 = ljMixed(outerCounter,innerCounter)%sigma2 |
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< |
ljMixed(innerCounter,outerCounter)%sigma6 = ljMixed(outerCounter,innerCounter)%sigma6 |
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< |
ljMixed(innerCounter,outerCounter)%epsilon = ljMixed(outerCounter,innerCounter)%epsilon |
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< |
|
| 122 |
< |
|
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< |
tmpPtrInner => tmpPtrInner%next |
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< |
innerCounter = innerCounter + 1 |
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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",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)%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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end do |
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– |
! advance pointers |
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– |
tmpPtrOuter => tmpPtrOuter%next |
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– |
if (associated(tmpPtrOuter)) then |
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– |
tmpPtrInner => tmpPtrOuter%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 |
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+ |
|
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+ |
subroutine do_lj_pair(atom1, atom2, d, rij, pot, f) |
| 142 |
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| 143 |
+ |
integer, intent(in) :: atom1, atom2 |
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+ |
real( kind = dp ), intent(in) :: rij |
| 145 |
+ |
real( kind = dp ) :: pot |
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+ |
real( kind = dp ), dimension(3, getNlocal()) :: f |
| 147 |
+ |
real( kind = dp ), intent(in), dimension(3) :: d |
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| 149 |
< |
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| 150 |
< |
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< |
!! Calculates the potential between two lj particles based on two lj_atype pointers, optionally returns second |
| 152 |
< |
!! derivatives. |
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< |
subroutine getLjForce(r,pot,dudr,atype1,atype2,d2,status) |
| 148 |
< |
! arguments |
| 149 |
< |
!! Length of vector between particles |
| 150 |
< |
real( kind = dp ), intent(in) :: r |
| 151 |
< |
!! Potential Energy |
| 152 |
< |
real( kind = dp ), intent(out) :: pot |
| 153 |
< |
!! Derivatve wrt postion |
| 154 |
< |
real( kind = dp ), intent(out) :: dudr |
| 155 |
< |
!! Second Derivative, optional, used mainly for normal mode calculations. |
| 156 |
< |
real( kind = dp ), intent(out), optional :: d2 |
| 157 |
< |
|
| 158 |
< |
type (lj_atype), pointer :: atype1 |
| 159 |
< |
type (lj_atype), pointer :: atype2 |
| 160 |
< |
|
| 161 |
< |
integer, intent(out), optional :: status |
| 162 |
< |
|
| 163 |
< |
! 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 |
|
real( kind = dp ) :: sigma |
| 154 |
|
real( kind = dp ) :: sigma2 |
| 155 |
|
real( kind = dp ) :: sigma6 |
| 167 |
|
real( kind = dp ) :: tp12 |
| 168 |
|
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 |
< |
|
| 185 |
< |
!! Optional Argument Checking |
| 186 |
< |
! Check to see if we need to do second derivatives |
| 187 |
> |
|
| 188 |
> |
call getRcut(rcut) |
| 189 |
|
|
| 190 |
< |
if (present(d2)) doSec = .true. |
| 189 |
< |
if (present(status)) status = 0 |
| 190 |
< |
|
| 191 |
< |
! Look up the correct parameters in the mixing matrix |
| 192 |
< |
sigma = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma |
| 193 |
< |
sigma2 = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma2 |
| 194 |
< |
sigma6 = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma6 |
| 195 |
< |
epsilon = ljMixed(atype1%atype_ident,atype2%atype_ident)%epsilon |
| 196 |
< |
|
| 197 |
< |
|
| 198 |
< |
|
| 199 |
< |
|
| 200 |
< |
call getRcut(rcut,rcut2=rcut2,rcut6=rcut6,status=errorStat) |
| 201 |
< |
|
| 202 |
< |
r2 = r * r |
| 190 |
> |
r2 = rij * rij |
| 191 |
|
r6 = r2 * r2 * r2 |
| 192 |
|
|
| 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 |
| 220 |
< |
pot = 0.0E0_DP |
| 221 |
< |
dudr = 0.0E0_DP |
| 222 |
< |
if(doSec) d2 = 0.0E0_DP |
| 223 |
< |
endif |
| 224 |
< |
|
| 225 |
< |
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 |
< |
|
| 263 |
< |
|
| 264 |
< |
end module lj_ff |
| 282 |
> |
|
| 283 |
> |
end module lj |
