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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 1.11 2003-03-17 21:07:50 gezelter Exp $, $Date: 2003-03-17 21:07:50 $, $Name: not supported by cvs2svn $, $Revision: 1.11 $ |
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!! @version $Id: calc_LJ_FF.F90,v 1.12 2003-03-18 16:46:47 gezelter Exp $, $Date: 2003-03-18 16:46:47 $, $Name: not supported by cvs2svn $, $Revision: 1.12 $ |
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module lj |
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use simulation |
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use definitions |
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use atype_module |
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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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use force_globals |
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implicit none |
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PRIVATE |
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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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!! 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 :: do_lj_pair |
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type :: lj_mixed_params |
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contains |
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subroutine init_LJ_FF(mix_Policy, status) |
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subroutine init_LJ_FF(mix_Policy, rcut, 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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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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end subroutine init_LJ_FF |
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subroutine LJ_new_rcut(rcut, status) |
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integer :: status, myStatus |
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real(kind=dp) :: rcut |
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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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return |
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end subroutine LJ_new_rcut |
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subroutine createMixingList(status) |
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integer :: nAtypes |
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integer :: status |
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integer :: j |
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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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real ( kind = dp ) :: rcut6 |
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status = 0 |
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nAtypes = getSize(atypes) |
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status = -1 |
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return |
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end if |
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call getRcut(rcut, rc6=rcut6) |
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rcut6 = LJ_rcut**6 |
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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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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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end subroutine createMixingList |
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subroutine do_lj_pair(atom1, atom2, d, rij, r2, pot, f, do_pot, do_stress) |
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integer, intent(in) :: atom1, atom2 |
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real( kind = dp ) :: pot_temp, dudr |
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real( kind = dp ) :: sigma6 |
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real( kind = dp ) :: epsilon |
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real( kind = dp ) :: rcut |
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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 ) :: delta |
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! Look up the correct parameters in the mixing matrix |
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if (rij.lt.LJ_rcut) then |
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! Look up the correct parameters in the mixing matrix |
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#ifdef IS_MPI |
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sigma6 = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma6 |
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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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sigma6 = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma6 |
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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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sigma6 = ljMixed(atid(atom1),atid(atom2))%sigma6 |
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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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sigma6 = ljMixed(atid(atom1),atid(atom2))%sigma6 |
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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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r6 = r2 * r2 * r2 |
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t6 = sigma6/ r6 |
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t12 = t6 * t6 |
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if (rij.le.rcut) then |
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r6 = r2 * r2 * r2 |
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t6 = sigma6/ r6 |
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t12 = t6 * t6 |
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pot_temp = 4.0E0_DP * epsilon * (t12 - t6) + delta |
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dudr = 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
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drdx = -d(1) / rij |
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drdy = -d(2) / rij |
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drdz = -d(3) / rij |
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fx = dudr * drdx |
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fy = dudr * drdy |
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fz = dudr * drdz |
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#ifdef IS_MPI |
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if (do_pot) then |
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pot_Row(atom1) = pot_Row(atom1) + pot_temp*0.5 |
