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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 1.1.1.1 2003-03-21 17:42:12 mmeineke Exp $, $Date: 2003-03-21 17:42:12 $, $Name: not supported by cvs2svn $, $Revision: 1.1.1.1 $ |
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!! @version $Id: calc_LJ_FF.F90,v 1.21 2004-05-27 00:48:12 tim Exp $, $Date: 2004-05-27 00:48:12 $, $Name: not supported by cvs2svn $, $Revision: 1.21 $ |
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module lj |
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use definitions |
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use atype_module |
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use switcheroo |
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use vector_class |
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use simulation |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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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. |
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logical, save :: haveCut = .false. |
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logical, save :: LJ_do_shift = .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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!! |
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real ( kind = dp ) :: tp6 |
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real ( kind = dp ) :: tp12 |
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– |
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real ( kind = dp ) :: delta = 0.0_dp |
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– |
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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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– |
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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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|
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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, do_shift, status) |
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logical, intent(in):: do_shift |
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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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#define __FORTRAN90 |
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#include "fSwitchingFunction.h" |
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|
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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_rcut = rcut |
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LJ_do_shift = do_shift |
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call set_switch(LJ_SWITCH, rcut, rcut) |
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haveCut = .true. |
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|
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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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|
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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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|
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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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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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subroutine do_lj_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
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pot, f, do_pot) |
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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(:,:) :: f |
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> |
real( kind = dp ) :: pot, sw, vpair |
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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 ), intent(inout), dimension(3) :: fpair |
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> |
logical, intent(in) :: do_pot |
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! local Variables |
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real( kind = dp ) :: drdx, drdy, drdz |
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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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< |
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< |
if (rij.lt.LJ_rcut) then |
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< |
|
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< |
! Look up the correct parameters in the mixing matrix |
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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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< |
#endif |
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< |
|
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< |
r6 = r2 * r2 * r2 |
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< |
|
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< |
t6 = sigma6/ r6 |
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< |
t12 = t6 * t6 |
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< |
|
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pot_temp = 4.0E0_DP * epsilon * (t12 - t6) + delta |
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< |
|
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< |
dudr = 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
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< |
|
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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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> |
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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> |
|
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> |
r6 = r2 * r2 * r2 |
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> |
|
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> |
t6 = sigma6/ r6 |
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> |
t12 = t6 * t6 |
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> |
|
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> |
pot_temp = 4.0E0_DP * epsilon * (t12 - t6) |
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> |
if (LJ_do_shift) then |
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> |
pot_temp = pot_temp + delta |
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> |
endif |
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> |
|
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> |
vpair = vpair + pot_temp |
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|
| 242 |
< |
fx = dudr * drdx |
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< |
fy = dudr * drdy |
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< |
fz = dudr * drdz |
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> |
dudr = sw * 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
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|
|
| 244 |
+ |
drdx = d(1) / rij |
| 245 |
+ |
drdy = d(2) / rij |
| 246 |
+ |
drdz = d(3) / rij |
| 247 |
+ |
|
| 248 |
+ |
fx = dudr * drdx |
| 249 |
+ |
fy = dudr * drdy |
| 250 |
+ |
fz = dudr * drdz |
| 251 |
+ |
|
| 252 |
+ |
|
| 253 |
|
#ifdef IS_MPI |
| 254 |
< |
if (do_pot) then |
| 255 |
< |
pot_Row(atom1) = pot_Row(atom1) + pot_temp*0.5 |
| 256 |
< |
pot_Col(atom2) = pot_Col(atom2) + pot_temp*0.5 |
| 257 |
< |
endif |
| 258 |
< |
|
| 259 |
< |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 260 |
< |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
| 261 |
< |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
| 262 |
< |
|
| 263 |
< |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
| 264 |
< |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
| 265 |
< |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 266 |
< |
|
| 254 |
> |
if (do_pot) then |
| 255 |
> |
pot_Row(atom1) = pot_Row(atom1) + sw*pot_temp*0.5 |
| 256 |
> |
pot_Col(atom2) = pot_Col(atom2) + sw*pot_temp*0.5 |
| 257 |
> |
endif |
| 258 |
> |
|
| 259 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + fx |
| 260 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + fy |
| 261 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + fz |
| 262 |
> |
|
| 263 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - fx |
| 264 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - fy |
| 265 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - fz |
| 266 |
> |
|
| 267 |
|
#else |
| 268 |
< |
if (do_pot) pot = pot + pot_temp |
| 268 |
> |
if (do_pot) pot = pot + sw*pot_temp |
| 269 |
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|
| 270 |
< |
f(1,atom1) = f(1,atom1) + fx |
| 271 |
< |
f(2,atom1) = f(2,atom1) + fy |
| 272 |
< |
f(3,atom1) = f(3,atom1) + fz |
| 273 |
< |
|
| 274 |
< |
f(1,atom2) = f(1,atom2) - fx |
| 275 |
< |
f(2,atom2) = f(2,atom2) - fy |
| 276 |
< |
f(3,atom2) = f(3,atom2) - fz |
| 270 |
> |
f(1,atom1) = f(1,atom1) + fx |
| 271 |
> |
f(2,atom1) = f(2,atom1) + fy |
| 272 |
> |
f(3,atom1) = f(3,atom1) + fz |
| 273 |
> |
|
| 274 |
> |
f(1,atom2) = f(1,atom2) - fx |
| 275 |
> |
f(2,atom2) = f(2,atom2) - fy |
| 276 |
> |
f(3,atom2) = f(3,atom2) - fz |
| 277 |
|
#endif |
| 278 |
+ |
|
| 279 |
+ |
#ifdef IS_MPI |
| 280 |
+ |
id1 = AtomRowToGlobal(atom1) |
| 281 |
+ |
id2 = AtomColToGlobal(atom2) |
| 282 |
+ |
#else |
| 283 |
+ |
id1 = atom1 |
| 284 |
+ |
id2 = atom2 |
| 285 |
+ |
#endif |
| 286 |
+ |
|
| 287 |
+ |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 288 |
|
|
| 289 |
< |
if (do_stress) then |
| 290 |
< |
tau_Temp(1) = tau_Temp(1) + fx * d(1) |
| 291 |
< |
tau_Temp(2) = tau_Temp(2) + fx * d(2) |
| 292 |
< |
tau_Temp(3) = tau_Temp(3) + fx * d(3) |
| 259 |
< |
tau_Temp(4) = tau_Temp(4) + fy * d(1) |
| 260 |
< |
tau_Temp(5) = tau_Temp(5) + fy * d(2) |
| 261 |
< |
tau_Temp(6) = tau_Temp(6) + fy * d(3) |
| 262 |
< |
tau_Temp(7) = tau_Temp(7) + fz * d(1) |
| 263 |
< |
tau_Temp(8) = tau_Temp(8) + fz * d(2) |
| 264 |
< |
tau_Temp(9) = tau_Temp(9) + fz * d(3) |
| 265 |
< |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 266 |
< |
endif |
| 267 |
< |
|
| 289 |
> |
fpair(1) = fpair(1) + fx |
| 290 |
> |
fpair(2) = fpair(2) + fy |
| 291 |
> |
fpair(3) = fpair(3) + fz |
| 292 |
> |
|
| 293 |
|
endif |
| 294 |
+ |
|
| 295 |
|
return |
| 296 |
< |
|
| 296 |
> |
|
| 297 |
|
end subroutine do_lj_pair |
| 298 |
< |
|
| 299 |
< |
|
| 298 |
> |
|
| 299 |
> |
|
| 300 |
|
!! Calculates the mixing for sigma or epslon |
| 301 |
< |
|
| 301 |
> |
|
| 302 |
|
function calcLJMix(thisParam,param1,param2,status) result(myMixParam) |
| 303 |
|
character(len=*) :: thisParam |
| 304 |
|
real(kind = dp) :: param1 |
| 311 |
|
|
| 312 |
|
if (present(status)) status = 0 |
| 313 |
|
select case (LJ_Mixing_Policy) |
| 314 |
< |
case (LB_MIXING_RULE) |
| 314 |
> |
case (1) |
| 315 |
|
select case (thisParam) |
| 316 |
|
case ("sigma") |
| 317 |
|
myMixParam = 0.5_dp * (param1 + param2) |
