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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 1.5 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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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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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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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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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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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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> |
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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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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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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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+ |
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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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+ |
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end subroutine createMixingList |
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real( kind = dp ) :: delta |
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| 170 |
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! Look up the correct parameters in the mixing matrix |
| 171 |
< |
sigma = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma |
| 172 |
< |
sigma2 = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma2 |
| 173 |
< |
sigma6 = ljMixed(atype1%atype_ident,atype2%atype_ident)%sigma6 |
| 174 |
< |
epsilon = ljMixed(atype1%atype_ident,atype2%atype_ident)%epsilon |
| 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 |
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> |
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 |
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> |
tp12 = ljMixed(atid(atom1),atid(atom2))%tp12 |
| 183 |
> |
epsilon = ljMixed(atid(atom1),atid(atom2))%epsilon |
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> |
delta = ljMixed(atid(atom1),atid(atom2))%delta |
| 185 |
> |
#endif |
| 186 |
> |
|
| 187 |
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|
| 188 |
< |
call getRcut(rcut,rcut2=rcut2,rcut6=rcut6) |
| 188 |
> |
call getRcut(rcut) |
| 189 |
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|
| 190 |
|
r2 = rij * rij |
| 191 |
|
r6 = r2 * r2 * r2 |
| 192 |
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| 193 |
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t6 = sigma6/ r6 |
| 194 |
|
t12 = t6 * t6 |
| 195 |
< |
|
| 177 |
< |
tp6 = sigma6 / rcut6 |
| 178 |
< |
tp12 = tp6*tp6 |
| 179 |
< |
|
| 180 |
< |
delta = -4.0_DP * epsilon * (tp12 - tp6) |
| 181 |
< |
|
| 195 |
> |
|
| 196 |
|
if (rij.le.rcut) then |
| 197 |
|
|
| 198 |
|
pot_temp = 4.0E0_DP * epsilon * (t12 - t6) + delta |
