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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 1.2 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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module lj_ff |
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use simulation |
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use definitions |
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use generic_atypes |
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use generic_lists |
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#ifdef IS_MPI |
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use mpiSimulation |
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public :: getLjPot |
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public :: init_ljFF |
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type :: lj_mixed |
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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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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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end type lj_mixed |
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end type lj_mixed_params |
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type (lj_mixed_params), dimension(:,:) :: ljMixed |
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– |
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contains |
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subroutine init_ljFF(ListHead,status) |
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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(ListHead,myStatus) |
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if (myStatus /= 0) then |
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status = -1 |
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return |
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integer :: i |
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integer :: j |
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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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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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status = 0 |
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listSize = getListLen(ListHead) |
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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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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(outerCounter,outerCounter)%sigma = tmpPtrOuter%sigma |
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ljMixed(i,i)%sigma = tmpPtr_i%sigma |
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ljMixed(outerCounter,outerCounter)%sigma2 = ljMixed(outerCounter,outerCounter)%sigma & |
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* ljMixed(outerCounter,outerCounter)%sigma |
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ljMixed(i,i)%sigma2 = (ljMixed(i,i)%sigma) ** 2 |
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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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ljMixed(outerCounter,outerCounter)%epsilon = tmpPtrOuter%epsilon |
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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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innerCounter = outerCounter + 1 |
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do while (associated(tmpPtrInner)) |
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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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j = i + 1 |
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do while (associated(tmpPtr_j)) |
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ljMixed(outerCounter,innerCounter)%sigma2 = & |
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(ljMixed(outerCounter,innerCounter)%sigma)**2 |
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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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ljMixed(outerCounter,innerCounter)%sigma6 = & |
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(ljMixed(outerCounter,innerCounter)%sigma)**6 |
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ljMixed(i,j)%sigma2 = & |
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(ljMixed(i,j)%sigma)**2 |
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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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ljMixed(i,j)%sigma6 = & |
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(ljMixed(i,j)%sigma)**6 |
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ljMixed(i,j)%epsilon = & |
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calcLJMix("epsilon",tmpPtr_i%epsilon, & |
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tmpPtr_j%epsilon) |
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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)%epsilon = ljMixed(i,j)%epsilon |
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tmpPtrInner => tmpPtrInner%next |
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innerCounter = innerCounter + 1 |
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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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tmpPtrOuter => tmpPtrOuter%next |
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if (associated(tmpPtrOuter)) then |
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tmpPtrInner => tmpPtrOuter%next |
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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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end do |
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!! Second Derivative, optional, used mainly for normal mode calculations. |
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real( kind = dp ), intent(out), optional :: d2 |
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type (lj_atype), pointer :: atype1 |
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type (lj_atype), pointer :: atype2 |
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type (atype), pointer :: atype1 |
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type (atype), pointer :: atype2 |
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integer, intent(out), optional :: status |
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