| 1 |
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!! Calculates Long Range forces Lennard-Jones interactions. |
| 2 |
– |
!! Corresponds to the force field defined in lj_FF.cpp |
| 2 |
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!! @author Charles F. Vardeman II |
| 3 |
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!! @author Matthew Meineke |
| 4 |
< |
!! @version $Id: LJ.F90,v 1.1 2004-10-20 04:02:48 gezelter Exp $, $Date: 2004-10-20 04:02:48 $, $Name: not supported by cvs2svn $, $Revision: 1.1 $ |
| 4 |
> |
!! @version $Id: LJ.F90,v 1.4 2004-10-22 20:22:47 gezelter Exp $, $Date: 2004-10-22 20:22:47 $, $Name: not supported by cvs2svn $, $Revision: 1.4 $ |
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module lj |
| 8 |
– |
use definitions |
| 7 |
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use atype_module |
| 8 |
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use switcheroo |
| 9 |
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use vector_class |
| 10 |
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use simulation |
| 11 |
+ |
use status |
| 12 |
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#ifdef IS_MPI |
| 13 |
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use mpiSimulation |
| 14 |
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#endif |
| 16 |
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|
| 17 |
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implicit none |
| 18 |
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PRIVATE |
| 20 |
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|
| 21 |
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#define __FORTRAN90 |
| 22 |
– |
#include "UseTheForce/fForceField.h" |
| 23 |
– |
|
| 24 |
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integer, save :: LJ_Mixing_Policy |
| 25 |
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real(kind=DP), save :: LJ_rcut |
| 26 |
– |
logical, save :: havePolicy = .false. |
| 27 |
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logical, save :: haveCut = .false. |
| 28 |
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logical, save :: LJ_do_shift = .false. |
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|
| 20 |
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!! Logical has lj force field module been initialized? |
| 20 |
> |
integer, parameter :: DP = selected_real_kind(15) |
| 21 |
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|
| 22 |
< |
logical, save :: LJ_FF_initialized = .false. |
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> |
type, private :: LjType |
| 23 |
> |
integer :: ident |
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> |
real(kind=dp) :: sigma |
| 25 |
> |
real(kind=dp) :: epsilon |
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> |
end type LjType |
| 27 |
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|
| 28 |
+ |
type(LjType), dimension(:), allocatable :: ParameterMap |
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+ |
|
| 30 |
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logical, save :: haveMixingMap = .false. |
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|
| 32 |
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type :: MixParameters |
| 33 |
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real(kind=DP) :: sigma |
| 34 |
+ |
real(kind=DP) :: epsilon |
| 35 |
+ |
real(kind=dp) :: sigma6 |
| 36 |
+ |
real(kind=dp) :: tp6 |
| 37 |
+ |
real(kind=dp) :: tp12 |
| 38 |
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real(kind=dp) :: delta |
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+ |
end type MixParameters |
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|
| 41 |
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type(MixParameters), dimension(:,:), allocatable :: MixingMap |
| 42 |
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|
| 43 |
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real(kind=DP), save :: LJ_rcut |
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logical, save :: have_rcut = .false. |
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logical, save :: LJ_do_shift = .false. |
| 46 |
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logical, save :: useGeometricDistanceMixing = .false. |
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|
| 48 |
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!! Public methods and data |
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public :: init_LJ_FF |
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|
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public :: setCutoffLJ |
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public :: useGeometricMixing |
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public :: do_lj_pair |
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public :: newLJtype |
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public :: getSigma |
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public :: getEpsilon |
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|
| 39 |
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type :: lj_mixed_params |
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!! Lennard-Jones epsilon |
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real ( kind = dp ) :: epsilon = 0.0_dp |
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!! Lennard-Jones Sigma |
| 43 |
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real ( kind = dp ) :: sigma = 0.0_dp |
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!! Lennard-Jones Sigma to sixth |
| 45 |
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real ( kind = dp ) :: sigma6 = 0.0_dp |
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!! |
| 47 |
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real ( kind = dp ) :: tp6 |
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real ( kind = dp ) :: tp12 |
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real ( kind = dp ) :: delta = 0.0_dp |
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end type lj_mixed_params |
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|
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type (lj_mixed_params), dimension(:,:), pointer :: ljMixed |
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|
| 57 |
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contains |
| 58 |
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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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subroutine newLJtype(ident, sigma, epsilon, status) |
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> |
integer,intent(in) :: ident |
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> |
real(kind=dp),intent(in) :: sigma |
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real(kind=dp),intent(in) :: epsilon |
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integer,intent(out) :: status |
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integer :: nAtypes |
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|
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status = 0 |
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|
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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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else |
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if (mix_Policy == EXPLICIT_MIXING_RULE) then |
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LJ_Mixing_Policy = EXPLICIT_MIXING_RULE |
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else |
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< |
write(*,*) 'Unknown Mixing Policy!' |
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> |
!! Be simple-minded and assume that we need a ParameterMap that |
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!! is the same size as the total number of atom types |
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> |
|
| 71 |
> |
if (.not.allocated(ParameterMap)) then |
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> |
|
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nAtypes = getSize(atypes) |
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|
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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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|
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if (.not. allocated(ParameterMap)) then |
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allocate(ParameterMap(nAtypes)) |
| 82 |
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endif |
| 83 |
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|
| 84 |
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end if |
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|
| 86 |
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if (ident .gt. size(ParameterMap)) then |
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status = -1 |
| 88 |
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return |
| 89 |
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endif |
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|
| 91 |
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! set the values for ParameterMap for this atom type: |
| 92 |
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|
| 93 |
< |
havePolicy = .true. |
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> |
ParameterMap(ident)%ident = ident |
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> |
ParameterMap(ident)%epsilon = epsilon |
| 95 |
> |
ParameterMap(ident)%sigma = sigma |
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> |
|
| 97 |
> |
end subroutine newLJtype |
| 98 |
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|
| 99 |
< |
if (haveCut) then |
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status = 0 |
| 101 |
< |
call createMixingList(myStatus) |
| 102 |
< |
if (myStatus /= 0) then |
| 103 |
< |
status = -1 |
| 104 |
< |
return |
| 105 |
< |
end if |
| 106 |
< |
|
| 83 |
< |
LJ_FF_initialized = .true. |
| 99 |
> |
function getSigma(atid) result (s) |
| 100 |
> |
integer, intent(in) :: atid |
| 101 |
> |
integer :: localError |
| 102 |
> |
real(kind=dp) :: s |
| 103 |
> |
|
| 104 |
> |
if (.not.allocated(ParameterMap)) then |
| 105 |
> |
call handleError("LJ", "no ParameterMap was present before first call of getSigma!") |
| 106 |
> |
return |
| 107 |
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end if |
| 108 |
< |
|
| 109 |
< |
end subroutine init_LJ_FF |
| 110 |
< |
|
| 108 |
> |
|
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> |
s = ParameterMap(atid)%sigma |
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> |
end function getSigma |
| 111 |
> |
|
| 112 |
> |
function getEpsilon(atid) result (e) |
| 113 |
> |
integer, intent(in) :: atid |
| 114 |
> |
integer :: localError |
| 115 |
> |
real(kind=dp) :: e |
| 116 |
> |
|
| 117 |
> |
if (.not.allocated(ParameterMap)) then |
| 118 |
> |
call handleError("dipole-dipole", "no ParameterMap was present before first call of getEpsilon!") |
| 119 |
> |
return |
| 120 |
> |
end if |
| 121 |
> |
|
| 122 |
> |
e = ParameterMap(atid)%epsilon |
| 123 |
> |
end function getEpsilon |
| 124 |
> |
|
| 125 |
> |
|
| 126 |
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subroutine setCutoffLJ(rcut, do_shift, status) |
| 127 |
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logical, intent(in):: do_shift |
| 128 |
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integer :: status, myStatus |
| 136 |
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LJ_rcut = rcut |
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LJ_do_shift = do_shift |
| 138 |
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call set_switch(LJ_SWITCH, rcut, rcut) |
| 139 |
< |
haveCut = .true. |
| 102 |
< |
|
| 103 |
< |
if (havePolicy) then |
| 104 |
< |
status = 0 |
| 105 |
< |
call createMixingList(myStatus) |
| 106 |
< |
if (myStatus /= 0) then |
| 107 |
< |
status = -1 |
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< |
return |
| 109 |
< |
end if |
| 110 |
< |
|
| 111 |
< |
LJ_FF_initialized = .true. |
| 112 |
< |
end if |
| 139 |
> |
have_rcut = .true. |
| 140 |
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|
| 141 |
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return |
| 142 |
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end subroutine setCutoffLJ |
| 143 |
+ |
|
| 144 |
+ |
subroutine useGeometricMixing() |
| 145 |
+ |
useGeometricDistanceMixing = .true. |
| 146 |
+ |
haveMixingMap = .false. |
| 147 |
+ |
return |
| 148 |
+ |
end subroutine useGeometricMixing |
| 149 |
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|
| 150 |
< |
subroutine createMixingList(status) |
| 150 |
> |
subroutine createMixingMap(status) |
| 151 |
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integer :: nAtypes |
| 152 |
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integer :: status |
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integer :: i |
| 154 |
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integer :: j |
| 155 |
< |
real ( kind = dp ) :: mySigma_i,mySigma_j |
| 156 |
< |
real ( kind = dp ) :: myEpsilon_i,myEpsilon_j |
| 155 |
> |
real ( kind = dp ) :: Sigma_i, Sigma_j |
| 156 |
> |
real ( kind = dp ) :: Epsilon_i, Epsilon_j |
| 157 |
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real ( kind = dp ) :: rcut6 |
| 158 |
< |
logical :: I_isLJ, J_isLJ |
| 158 |
> |
|
| 159 |
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status = 0 |
| 160 |
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|
| 161 |
< |
nAtypes = getSize(atypes) |
| 161 |
> |
nAtypes = size(ParameterMap) |
| 162 |
> |
|
| 163 |
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if (nAtypes == 0) then |
| 164 |
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status = -1 |
| 165 |
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return |
| 166 |
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end if |
| 133 |
– |
|
| 134 |
– |
if (.not. associated(ljMixed)) then |
| 135 |
– |
allocate(ljMixed(nAtypes, nAtypes)) |
| 136 |
– |
endif |
| 167 |
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|
| 168 |
< |
rcut6 = LJ_rcut**6 |
| 169 |
< |
|
| 170 |
< |
! This loops through all atypes, even those that don't support LJ forces. |
| 168 |
> |
if (.not.have_rcut) then |
| 169 |
> |
status = -1 |
| 170 |
> |
return |
| 171 |
> |
endif |
| 172 |
> |
|
| 173 |
> |
if (.not. allocated(MixingMap)) then |
| 174 |
> |
allocate(MixingMap(nAtypes, nAtypes)) |
| 175 |
> |
endif |
| 176 |
> |
|
| 177 |
> |
rcut6 = LJ_rcut**6 |
| 178 |
> |
|
| 179 |
> |
! This loops through all atypes, even those that don't support LJ forces. |
| 180 |
|
do i = 1, nAtypes |
| 181 |
< |
|
| 182 |
< |
call getElementProperty(atypes, i, "is_LJ", I_isLJ) |
| 183 |
< |
|
| 184 |
< |
if (I_isLJ) then |
| 185 |
< |
|
| 186 |
< |
call getElementProperty(atypes, i, "lj_epsilon", myEpsilon_i) |
| 187 |
< |
call getElementProperty(atypes, i, "lj_sigma", mySigma_i) |
| 188 |
< |
! do self mixing rule |
| 189 |
< |
ljMixed(i,i)%sigma = mySigma_i |
| 181 |
> |
|
| 182 |
> |
Epsilon_i = ParameterMap(i)%epsilon |
| 183 |
> |
Sigma_i = ParameterMap(i)%sigma |
| 184 |
> |
|
| 185 |
> |
! do self mixing rule |
| 186 |
> |
MixingMap(i,i)%sigma = Sigma_i |
| 187 |
> |
MixingMap(i,i)%sigma6 = Sigma_i ** 6 |
| 188 |
> |
MixingMap(i,i)%tp6 = (MixingMap(i,i)%sigma6)/rcut6 |
| 189 |
> |
MixingMap(i,i)%tp12 = (MixingMap(i,i)%tp6) ** 2 |
| 190 |
> |
MixingMap(i,i)%epsilon = Epsilon_i |
| 191 |
> |
MixingMap(i,i)%delta = -4.0_DP * MixingMap(i,i)%epsilon * & |
| 192 |
> |
(MixingMap(i,i)%tp12 - MixingMap(i,i)%tp6) |
| 193 |
> |
|
| 194 |
> |
do j = i + 1, nAtypes |
| 195 |
|
|
| 196 |
< |
ljMixed(i,i)%sigma6 = (ljMixed(i,i)%sigma) ** 6 |
| 196 |
> |
Epsilon_j = ParameterMap(j)%epsilon |
| 197 |
> |
Sigma_j = ParameterMap(j)%sigma |
| 198 |
|
|
| 199 |
< |
ljMixed(i,i)%tp6 = (ljMixed(i,i)%sigma6)/rcut6 |
| 199 |
> |
! only the distance parameter uses different mixing policies |
| 200 |
> |
if (useGeometricDistanceMixing) then |
| 201 |
> |
! only for OPLS as far as we can tell |
| 202 |
> |
MixingMap(i,j)%sigma = dsqrt(Sigma_i * Sigma_j) |
| 203 |
> |
else |
| 204 |
> |
! everyone else |
| 205 |
> |
MixingMap(i,j)%sigma = 0.5_dp * (Sigma_i + Sigma_j) |
| 206 |
> |
endif |
| 207 |
|
|
| 208 |
< |
ljMixed(i,i)%tp12 = (ljMixed(i,i)%tp6) ** 2 |
| 208 |
> |
! energy parameter is always geometric mean: |
| 209 |
> |
MixingMap(i,j)%epsilon = dsqrt(Epsilon_i * Epsilon_j) |
| 210 |
> |
|
| 211 |
> |
MixingMap(i,j)%sigma6 = (MixingMap(i,j)%sigma)**6 |
| 212 |
> |
MixingMap(i,j)%tp6 = MixingMap(i,j)%sigma6/rcut6 |
| 213 |
> |
MixingMap(i,j)%tp12 = (MixingMap(i,j)%tp6) ** 2 |
| 214 |
|
|
| 215 |
+ |
MixingMap(i,j)%delta = -4.0_DP * MixingMap(i,j)%epsilon * & |
| 216 |
+ |
(MixingMap(i,j)%tp12 - MixingMap(i,j)%tp6) |
| 217 |
|
|
| 218 |
< |
ljMixed(i,i)%epsilon = myEpsilon_i |
| 218 |
> |
MixingMap(j,i)%sigma = MixingMap(i,j)%sigma |
| 219 |
> |
MixingMap(j,i)%sigma6 = MixingMap(i,j)%sigma6 |
| 220 |
> |
MixingMap(j,i)%tp6 = MixingMap(i,j)%tp6 |
| 221 |
> |
MixingMap(j,i)%tp12 = MixingMap(i,j)%tp12 |
| 222 |
> |
MixingMap(j,i)%epsilon = MixingMap(i,j)%epsilon |
| 223 |
> |
MixingMap(j,i)%delta = MixingMap(i,j)%delta |
| 224 |
|
|
| 225 |
< |
ljMixed(i,i)%delta = -4.0_DP * ljMixed(i,i)%epsilon * & |
| 162 |
< |
(ljMixed(i,i)%tp12 - ljMixed(i,i)%tp6) |
| 163 |
< |
|
| 164 |
< |
do j = i + 1, nAtypes |
| 165 |
< |
|
| 166 |
< |
call getElementProperty(atypes, j, "is_LJ", J_isLJ) |
| 167 |
< |
|
| 168 |
< |
if (J_isLJ) then |
| 169 |
< |
|
| 170 |
< |
call getElementProperty(atypes,j,"lj_epsilon",myEpsilon_j) |
| 171 |
< |
call getElementProperty(atypes,j,"lj_sigma", mySigma_j) |
| 172 |
< |
|
| 173 |
< |
ljMixed(i,j)%sigma = & |
| 174 |
< |
calcLJMix("sigma",mySigma_i, & |
| 175 |
< |
mySigma_j) |
| 176 |
< |
|
| 177 |
< |
ljMixed(i,j)%sigma6 = & |
| 178 |
< |
(ljMixed(i,j)%sigma)**6 |
| 179 |
< |
|
| 180 |
< |
|
| 181 |
< |
ljMixed(i,j)%tp6 = ljMixed(i,j)%sigma6/rcut6 |
| 182 |
< |
|
| 183 |
< |
ljMixed(i,j)%tp12 = (ljMixed(i,j)%tp6) ** 2 |
| 184 |
< |
|
| 185 |
< |
|
| 186 |
< |
ljMixed(i,j)%epsilon = & |
| 187 |
< |
calcLJMix("epsilon",myEpsilon_i, & |
| 188 |
< |
myEpsilon_j) |
| 189 |
< |
|
| 190 |
< |
ljMixed(i,j)%delta = -4.0_DP * ljMixed(i,j)%epsilon * & |
| 191 |
< |
(ljMixed(i,j)%tp12 - ljMixed(i,j)%tp6) |
| 192 |
< |
|
| 193 |
< |
|
| 194 |
< |
ljMixed(j,i)%sigma = ljMixed(i,j)%sigma |
| 195 |
< |
ljMixed(j,i)%sigma6 = ljMixed(i,j)%sigma6 |
| 196 |
< |
ljMixed(j,i)%tp6 = ljMixed(i,j)%tp6 |
| 197 |
< |
ljMixed(j,i)%tp12 = ljMixed(i,j)%tp12 |
| 198 |
< |
ljMixed(j,i)%epsilon = ljMixed(i,j)%epsilon |
| 199 |
< |
ljMixed(j,i)%delta = ljMixed(i,j)%delta |
| 200 |
< |
endif |
| 201 |
< |
end do |
| 202 |
< |
endif |
| 225 |
> |
end do |
| 226 |
|
end do |
| 227 |
|
|
| 228 |
< |
end subroutine createMixingList |
| 229 |
< |
|
| 228 |
> |
end subroutine createMixingMap |
| 229 |
> |
|
| 230 |
|
subroutine do_lj_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 231 |
|
pot, f, do_pot) |
| 232 |
|
|
| 248 |
|
real( kind = dp ) :: t6 |
| 249 |
|
real( kind = dp ) :: t12 |
| 250 |
|
real( kind = dp ) :: delta |
| 251 |
< |
integer :: id1, id2 |
| 251 |
> |
integer :: id1, id2, localError |
| 252 |
|
|
| 253 |
+ |
if (.not.haveMixingMap) then |
| 254 |
+ |
localError = 0 |
| 255 |
+ |
call createMixingMap(localError) |
| 256 |
+ |
if ( localError .ne. 0 ) then |
| 257 |
+ |
call handleError("LJ", "MixingMap creation failed!") |
| 258 |
+ |
return |
| 259 |
+ |
end if |
| 260 |
+ |
endif |
| 261 |
+ |
|
| 262 |
|
! Look up the correct parameters in the mixing matrix |
| 263 |
|
#ifdef IS_MPI |
| 264 |
< |
sigma6 = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma6 |
| 265 |
< |
epsilon = ljMixed(atid_Row(atom1),atid_Col(atom2))%epsilon |
| 266 |
< |
delta = ljMixed(atid_Row(atom1),atid_Col(atom2))%delta |
| 264 |
> |
sigma6 = MixingMap(atid_Row(atom1),atid_Col(atom2))%sigma6 |
| 265 |
> |
epsilon = MixingMap(atid_Row(atom1),atid_Col(atom2))%epsilon |
| 266 |
> |
delta = MixingMap(atid_Row(atom1),atid_Col(atom2))%delta |
| 267 |
|
#else |
| 268 |
< |
sigma6 = ljMixed(atid(atom1),atid(atom2))%sigma6 |
| 269 |
< |
epsilon = ljMixed(atid(atom1),atid(atom2))%epsilon |
| 270 |
< |
delta = ljMixed(atid(atom1),atid(atom2))%delta |
| 268 |
> |
sigma6 = MixingMap(atid(atom1),atid(atom2))%sigma6 |
| 269 |
> |
epsilon = MixingMap(atid(atom1),atid(atom2))%epsilon |
| 270 |
> |
delta = MixingMap(atid(atom1),atid(atom2))%delta |
| 271 |
|
#endif |
| 272 |
|
|
| 273 |
|
r6 = r2 * r2 * r2 |
| 341 |
|
|
| 342 |
|
|
| 343 |
|
!! Calculates the mixing for sigma or epslon |
| 344 |
+ |
|
| 345 |
+ |
end module lj |
| 346 |
+ |
|
| 347 |
+ |
subroutine newLJtype(ident, sigma, epsilon, status) |
| 348 |
+ |
use lj, ONLY : module_newLJtype => newLJtype |
| 349 |
+ |
integer, parameter :: DP = selected_real_kind(15) |
| 350 |
+ |
integer,intent(inout) :: ident |
| 351 |
+ |
real(kind=dp),intent(inout) :: sigma |
| 352 |
+ |
real(kind=dp),intent(inout) :: epsilon |
| 353 |
+ |
integer,intent(inout) :: status |
| 354 |
|
|
| 355 |
< |
function calcLJMix(thisParam,param1,param2,status) result(myMixParam) |
| 356 |
< |
character(len=*) :: thisParam |
| 357 |
< |
real(kind = dp) :: param1 |
| 316 |
< |
real(kind = dp) :: param2 |
| 317 |
< |
real(kind = dp ) :: myMixParam |
| 355 |
> |
call module_newLJtype(ident, sigma, epsilon, status) |
| 356 |
> |
|
| 357 |
> |
end subroutine newLJtype |
| 358 |
|
|
| 359 |
< |
integer, optional :: status |
| 360 |
< |
|
| 321 |
< |
myMixParam = 0.0_dp |
| 322 |
< |
|
| 323 |
< |
if (present(status)) status = 0 |
| 324 |
< |
select case (LJ_Mixing_Policy) |
| 325 |
< |
case (1) |
| 326 |
< |
select case (thisParam) |
| 327 |
< |
case ("sigma") |
| 328 |
< |
myMixParam = 0.5_dp * (param1 + param2) |
| 329 |
< |
case ("epsilon") |
| 330 |
< |
myMixParam = sqrt(param1 * param2) |
| 331 |
< |
case default |
| 332 |
< |
status = -1 |
| 333 |
< |
end select |
| 334 |
< |
case default |
| 335 |
< |
status = -1 |
| 336 |
< |
end select |
| 337 |
< |
end function calcLJMix |
| 359 |
> |
subroutine useGeometricMixing() |
| 360 |
> |
use lj, ONLY: module_useGeometricMixing => useGeometricMixing |
| 361 |
|
|
| 362 |
< |
end module lj |
| 362 |
> |
call module_useGeometricMixing() |
| 363 |
> |
return |
| 364 |
> |
end subroutine useGeometricMixing |
