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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 1.5 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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!! @version $Id: calc_LJ_FF.F90,v 1.6 2003-03-12 15:39:01 gezelter Exp $, $Date: 2003-03-12 15:39:01 $, $Name: not supported by cvs2svn $, $Revision: 1.6 $ |
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module lj |
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use simulation |
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use definitions |
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!! Logical has lj force field module been initialized? |
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logical, save :: isljFFinit = .false. |
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!! Public methods and data |
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public :: init_ljFF |
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public :: do_lj_pair |
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real ( kind = dp ) :: rcut, rcut6 |
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status = 0 |
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nAtypes = getSize(atype) |
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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 |
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if (.not. associated(ljMixed)) then |
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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 do |
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end do |
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end subroutine createMixingList |
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subroutine do_lj_pair(atom1, atom2, d, rij, pot, f) |
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subroutine do_lj_pair(atom1, atom2, d, rij, r2, pot, f) |
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integer, intent(in) :: atom1, atom2 |
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real( kind = dp ), intent(in) :: rij |
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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 ), intent(in), dimension(3) :: d |
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real( kind = dp ) :: drdx, drdy, drdz |
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real( kind = dp ) :: fx, fy, fz |
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real( kind = dp ) :: pot_temp, dudr |
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real( kind = dp ) :: sigma |
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real( kind = dp ) :: sigma2 |
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real( kind = dp ) :: sigma6 |
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real( kind = dp ) :: epsilon |
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– |
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real( kind = dp ) :: rcut |
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real( kind = dp ) :: rcut2 |
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real( kind = dp ) :: rcut6 |
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real( kind = dp ) :: r2 |
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real( kind = dp ) :: r6 |
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real( kind = dp ) :: t6 |
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real( kind = dp ) :: t12 |
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– |
real( kind = dp ) :: tp6 |
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real( kind = dp ) :: tp12 |
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real( kind = dp ) :: delta |
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! Look up the correct parameters in the mixing matrix |
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#ifdef IS_MPI |
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sigma = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma |
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sigma6 = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma6 |
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tp6 = ljMixed(atid_Row(atom1),atid_col(atom2))%tp6 |
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tp12 = ljMixed(atid_Row(atom1),atid_Col(atom2))%tp12 |
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epsilon = ljMixed(atid_Row(atom1),atid_Col(atom2))%epsilon |
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delta = ljMixed(atid_Row(atom1),atid_Col(atom2))%delta |
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#else |
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sigma = ljMixed(atid(atom1),atid(atom2))%sigma |
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sigma6 = ljMixed(atid(atom1),atid(atom2))%sigma6 |
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– |
tp6 = ljMixed(atid(atom1),atid(atom2))%tp6 |
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tp12 = ljMixed(atid(atom1),atid(atom2))%tp12 |
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epsilon = ljMixed(atid(atom1),atid(atom2))%epsilon |
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delta = ljMixed(atid(atom1),atid(atom2))%delta |
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#endif |
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call getRcut(rcut) |
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r2 = rij * rij |
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r6 = r2 * r2 * r2 |
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t6 = sigma6/ r6 |
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tau_Temp(9) = tau_Temp(9) + fz * d(3) |
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virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
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endif |
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> |
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endif |
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return |
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end subroutine do_lj_pair |
