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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 2003-04-09 04:06:43 gezelter Exp $, $Date: 2003-04-09 04:06:43 $, $Name: not supported by cvs2svn $, $Revision: 1.4 $ |
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!! @version $Id: calc_LJ_FF.F90,v 1.15 2004-01-06 18:54:57 chuckv Exp $, $Date: 2004-01-06 18:54:57 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $ |
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module lj |
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use definitions |
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#include "fForceField.h" |
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integer, save :: LJ_Mixing_Policy |
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integer, save :: LJ_rcut |
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real(kind=DP), save :: LJ_rcut |
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logical, save :: havePolicy = .false., haveCut = .false. |
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!! Logical has lj force field module been initialized? |
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!! Public methods and data |
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public :: init_LJ_FF |
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public :: LJ_new_rcut |
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public :: setCutoffLJ |
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public :: do_lj_pair |
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type :: lj_mixed_params |
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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_LJ_FF(mix_Policy, rcut, status) |
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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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integer :: myStatus |
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real(kind=dp) :: rcut |
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if (mix_Policy == LB_MIXING_RULE) then |
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LJ_Mixing_Policy = LB_MIXING_RULE |
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return |
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endif |
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endif |
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LJ_rcut = rcut |
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status = 0 |
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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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havePolicy = .true. |
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if (haveCut) then |
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status = 0 |
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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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LJ_FF_initialized = .true. |
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end if |
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LJ_FF_initialized = .true. |
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end subroutine init_LJ_FF |
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subroutine LJ_new_rcut(rcut, status) |
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subroutine setCutoffLJ(rcut, status) |
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integer :: status, myStatus |
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real(kind=dp) :: rcut |
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status = 0 |
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LJ_rcut = rcut |
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status = 0 |
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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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haveCut = .true. |
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if (havePolicy) then |
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status = 0 |
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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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LJ_FF_initialized = .true. |
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end if |
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return |
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end subroutine LJ_new_rcut |
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end subroutine setCutoffLJ |
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subroutine createMixingList(status) |
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integer :: nAtypes |
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if (.not. associated(ljMixed)) then |
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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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endif |
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rcut6 = LJ_rcut**6 |
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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, "lj_epsilon", myEpsilon_i) |
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! do self mixing rule |
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ljMixed(i,i)%sigma = mySigma_i |
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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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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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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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integer, intent(in) :: atom1, atom2 |
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real( kind = dp ), intent(in) :: rij, r2 |
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real( kind = dp ) :: pot |
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real( kind = dp ), dimension(3,getNlocal()) :: f |
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real( kind = dp ), dimension(3,nLocal) :: f |
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real( kind = dp ), intent(in), dimension(3) :: d |
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logical, intent(in) :: do_pot, do_stress |
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real( kind = dp ) :: t6 |
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real( kind = dp ) :: t12 |
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real( kind = dp ) :: delta |
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integer :: id1, id2 |
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if (rij.lt.LJ_rcut) then |
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if (do_stress) then |
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if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
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tau_Temp(1) = tau_Temp(1) + fx * d(1) |
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tau_Temp(2) = tau_Temp(2) + fx * d(2) |
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tau_Temp(3) = tau_Temp(3) + fx * d(3) |
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tau_Temp(4) = tau_Temp(4) + fy * d(1) |
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tau_Temp(5) = tau_Temp(5) + fy * d(2) |
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tau_Temp(6) = tau_Temp(6) + fy * d(3) |
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tau_Temp(7) = tau_Temp(7) + fz * d(1) |
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tau_Temp(8) = tau_Temp(8) + fz * d(2) |
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tau_Temp(9) = tau_Temp(9) + fz * d(3) |
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#ifdef IS_MPI |
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id1 = tagRow(atom1) |
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id2 = tagColumn(atom2) |
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#else |
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id1 = atom1 |
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id2 = atom2 |
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#endif |
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if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
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! because the d vector is the rj - ri vector, and |
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! because fx, fy, fz are the force on atom i, we need a |
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! negative sign here: |
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tau_Temp(1) = tau_Temp(1) - d(1) * fx |
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tau_Temp(2) = tau_Temp(2) - d(1) * fy |
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tau_Temp(3) = tau_Temp(3) - d(1) * fz |
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tau_Temp(4) = tau_Temp(4) - d(2) * fx |
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tau_Temp(5) = tau_Temp(5) - d(2) * fy |
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tau_Temp(6) = tau_Temp(6) - d(2) * fz |
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tau_Temp(7) = tau_Temp(7) - d(3) * fx |
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tau_Temp(8) = tau_Temp(8) - d(3) * fy |
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tau_Temp(9) = tau_Temp(9) - d(3) * fz |
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virial_Temp = virial_Temp + & |
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(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
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endif |
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endif |
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endif |
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endif |
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if (present(status)) status = 0 |
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select case (LJ_Mixing_Policy) |
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case (LB_MIXING_RULE) |
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case (1) |
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select case (thisParam) |
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case ("sigma") |
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myMixParam = 0.5_dp * (param1 + param2) |
