| 1 |
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!! Calculates Long Range forces Lennard-Jones interactions. |
| 2 |
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!! 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 1.2 2004-10-21 15:25:30 chuckv Exp $, $Date: 2004-10-21 15:25:30 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ |
| 4 |
> |
!! @version $Id: LJ.F90,v 1.3 2004-10-21 20:15:25 gezelter Exp $, $Date: 2004-10-21 20:15:25 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
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| 6 |
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module lj |
| 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 |
| 18 |
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PRIVATE |
| 19 |
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| 20 |
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integer, parameter :: DP = selected_real_kind(15) |
| 21 |
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|
| 22 |
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#define __FORTRAN90 |
| 23 |
– |
#include "UseTheForce/fForceField.h" |
| 24 |
– |
|
| 25 |
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integer, save :: LJ_Mixing_Policy |
| 26 |
– |
real(kind=DP), save :: LJ_rcut |
| 27 |
– |
logical, save :: havePolicy = .false. |
| 28 |
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logical, save :: haveCut = .false. |
| 29 |
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logical, save :: LJ_do_shift = .false. |
| 21 |
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|
| 22 |
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!! Logical has lj force field module been initialized? |
| 22 |
> |
type, private :: LjType |
| 23 |
> |
integer :: ident |
| 24 |
> |
real(kind=dp) :: sigma |
| 25 |
> |
real(kind=dp) :: epsilon |
| 26 |
> |
end type LjType |
| 27 |
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|
| 28 |
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logical, save :: LJ_FF_initialized = .false. |
| 28 |
> |
type(LjType), dimension(:), allocatable :: ParameterMap |
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|
| 30 |
< |
!! Public methods and data |
| 36 |
< |
public :: init_LJ_FF |
| 37 |
< |
public :: setCutoffLJ |
| 38 |
< |
public :: do_lj_pair |
| 39 |
< |
public :: newLJtype |
| 30 |
> |
logical, save :: haveMixingMap = .false. |
| 31 |
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|
| 32 |
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!! structure for lj type parameters |
| 33 |
< |
type, private :: ljType |
| 34 |
< |
integer :: lj_ident |
| 35 |
< |
real(kind=dp) :: lj_sigma |
| 36 |
< |
real(kind=dp) :: lj_epsilon |
| 37 |
< |
end type ljType |
| 32 |
> |
type :: MixParameters |
| 33 |
> |
real(kind=DP) :: sigma |
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> |
real(kind=DP) :: epsilon |
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> |
real(kind=dp) :: sigma6 |
| 36 |
> |
real(kind=dp) :: tp6 |
| 37 |
> |
real(kind=dp) :: tp12 |
| 38 |
> |
real(kind=dp) :: delta |
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> |
end type MixParameters |
| 40 |
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|
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!! List of lj type parameters |
| 49 |
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type, private :: ljTypeList |
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integer :: n_lj_types = 0 |
| 51 |
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integer :: currentAddition = 0 |
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type(ljType), pointer :: ljParams(:) => null() |
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end type ljTypeList |
| 41 |
> |
type(MixParameters), dimension(:,:), allocatable :: MixingMap |
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|
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!! The list of lj Parameters |
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type (ljTypeList), save :: ljParameterList |
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> |
real(kind=DP), save :: LJ_rcut |
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> |
logical, save :: have_rcut = .false. |
| 45 |
> |
logical, save :: LJ_do_shift = .false. |
| 46 |
> |
logical, save :: useGeometricDistanceMixing = .false. |
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> |
|
| 48 |
> |
!! Public methods and data |
| 49 |
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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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|
| 59 |
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type :: lj_mixed_params |
| 60 |
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!! Lennard-Jones epsilon |
| 61 |
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real ( kind = dp ) :: epsilon = 0.0_dp |
| 62 |
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!! Lennard-Jones Sigma |
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real ( kind = dp ) :: sigma = 0.0_dp |
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!! Lennard-Jones Sigma to sixth |
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real ( kind = dp ) :: sigma6 = 0.0_dp |
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!! |
| 67 |
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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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type (lj_mixed_params), dimension(:,:), pointer :: ljMixed |
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|
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|
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contains |
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subroutine newLJtype(ident,lj_sigma,lj_epsilon,status) |
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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) :: lj_sigma |
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real(kind=dp),intent(in) :: lj_epsilon |
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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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|
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integer,pointer :: Matchlist(:) => null() |
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integer :: current |
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integer :: nAtypes |
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status = 0 |
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!! Assume that atypes has already been set and get the total number of types in atypes |
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!! Be simple-minded and assume that we need a ParameterMap that |
| 67 |
> |
!! is the same size as the total number of atom types |
| 68 |
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< |
! check to see if this is the first time into |
| 70 |
< |
if (.not.associated(ljParameterList%ljParams)) then |
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< |
call getMatchingElementList(atypes, "is_lj", .true., nAtypes, MatchList) |
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ljParameterList%n_lj_types = nAtypes |
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> |
if (.not.allocated(ParameterMap)) then |
| 70 |
> |
|
| 71 |
> |
nAtypes = getSize(atypes) |
| 72 |
> |
|
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if (nAtypes == 0) then |
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< |
status = -1 |
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< |
return |
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> |
status = -1 |
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> |
return |
| 76 |
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end if |
| 77 |
< |
allocate(ljParameterList%ljParams(nAtypes)) |
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> |
|
| 78 |
> |
if (.not. allocated(ParameterMap)) then |
| 79 |
> |
allocate(ParameterMap(nAtypes)) |
| 80 |
> |
endif |
| 81 |
> |
|
| 82 |
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end if |
| 83 |
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| 84 |
< |
ljParameterList%currentAddition = ljParameterList%currentAddition + 1 |
| 85 |
< |
current = ljParameterList%currentAddition |
| 84 |
> |
if (ident .gt. size(ParameterMap)) then |
| 85 |
> |
status = -1 |
| 86 |
> |
return |
| 87 |
> |
endif |
| 88 |
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| 89 |
< |
! set the values for ljParameterList |
| 90 |
< |
ljParameterList%ljParams(current)%lj_ident = ident |
| 91 |
< |
ljParameterList%ljParams(current)%lj_epsilon = lj_epsilon |
| 92 |
< |
ljParameterList%ljParams(current)%lj_sigma = lj_sigma |
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> |
! set the values for ParameterMap for this atom type: |
| 90 |
> |
|
| 91 |
> |
ParameterMap(ident)%ident = ident |
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> |
ParameterMap(ident)%epsilon = epsilon |
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> |
ParameterMap(ident)%sigma = sigma |
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end subroutine newLJtype |
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| 114 |
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subroutine init_LJ_FF(mix_Policy, status) |
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integer, intent(in) :: mix_Policy |
| 116 |
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integer, intent(out) :: status |
| 117 |
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integer :: myStatus |
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|
| 119 |
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if (mix_Policy == LB_MIXING_RULE) then |
| 120 |
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LJ_Mixing_Policy = LB_MIXING_RULE |
| 121 |
– |
else |
| 122 |
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if (mix_Policy == EXPLICIT_MIXING_RULE) then |
| 123 |
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LJ_Mixing_Policy = EXPLICIT_MIXING_RULE |
| 124 |
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else |
| 125 |
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write(*,*) 'Unknown Mixing Policy!' |
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status = -1 |
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return |
| 128 |
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endif |
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endif |
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|
| 131 |
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havePolicy = .true. |
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|
| 133 |
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if (haveCut) then |
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status = 0 |
| 135 |
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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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|
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end subroutine init_LJ_FF |
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|
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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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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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> |
have_rcut = .true. |
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|
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return |
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end subroutine setCutoffLJ |
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+ |
|
| 115 |
+ |
subroutine useGeometricMixing() |
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+ |
useGeometricDistanceMixing = .true. |
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+ |
haveMixingMap = .false. |
| 118 |
+ |
return |
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+ |
end subroutine useGeometricMixing |
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|
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< |
subroutine createMixingList(status) |
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> |
subroutine createMixingMap(status) |
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integer :: nAtypes |
| 123 |
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integer :: status |
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integer :: i |
| 125 |
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integer :: j |
| 126 |
< |
real ( kind = dp ) :: mySigma_i,mySigma_j |
| 127 |
< |
real ( kind = dp ) :: myEpsilon_i,myEpsilon_j |
| 126 |
> |
real ( kind = dp ) :: Sigma_i, Sigma_j |
| 127 |
> |
real ( kind = dp ) :: Epsilon_i, Epsilon_j |
| 128 |
|
real ( kind = dp ) :: rcut6 |
| 129 |
< |
logical :: I_isLJ, J_isLJ |
| 129 |
> |
|
| 130 |
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status = 0 |
| 131 |
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|
| 132 |
< |
! we only allocate this array to the number of lj_atypes |
| 133 |
< |
nAtypes = size(ljParameterList%ljParams) |
| 132 |
> |
nAtypes = size(ParameterMap) |
| 133 |
> |
|
| 134 |
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if (nAtypes == 0) then |
| 135 |
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status = -1 |
| 136 |
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return |
| 137 |
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end if |
| 192 |
– |
|
| 193 |
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if (.not. associated(ljMixed)) then |
| 194 |
– |
allocate(ljMixed(nAtypes, nAtypes)) |
| 195 |
– |
endif |
| 138 |
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|
| 139 |
< |
rcut6 = LJ_rcut**6 |
| 140 |
< |
|
| 141 |
< |
! This loops through all atypes, even those that don't support LJ forces. |
| 139 |
> |
if (.not.have_rcut) then |
| 140 |
> |
status = -1 |
| 141 |
> |
return |
| 142 |
> |
endif |
| 143 |
> |
|
| 144 |
> |
if (.not. allocated(MixingMap)) then |
| 145 |
> |
allocate(MixingMap(nAtypes, nAtypes)) |
| 146 |
> |
endif |
| 147 |
> |
|
| 148 |
> |
rcut6 = LJ_rcut**6 |
| 149 |
> |
|
| 150 |
> |
! This loops through all atypes, even those that don't support LJ forces. |
| 151 |
|
do i = 1, nAtypes |
| 152 |
< |
|
| 153 |
< |
myEpsilon_i = ljParameterList%ljParams(i)%lj_epsilon |
| 154 |
< |
mySigma_i = ljParameterList%ljParams(i)%lj_sigma |
| 152 |
> |
|
| 153 |
> |
Epsilon_i = ParameterMap(i)%epsilon |
| 154 |
> |
Sigma_i = ParameterMap(i)%sigma |
| 155 |
> |
|
| 156 |
> |
! do self mixing rule |
| 157 |
> |
MixingMap(i,i)%sigma = Sigma_i |
| 158 |
> |
MixingMap(i,i)%sigma6 = Sigma_i ** 6 |
| 159 |
> |
MixingMap(i,i)%tp6 = (MixingMap(i,i)%sigma6)/rcut6 |
| 160 |
> |
MixingMap(i,i)%tp12 = (MixingMap(i,i)%tp6) ** 2 |
| 161 |
> |
MixingMap(i,i)%epsilon = Epsilon_i |
| 162 |
> |
MixingMap(i,i)%delta = -4.0_DP * MixingMap(i,i)%epsilon * & |
| 163 |
> |
(MixingMap(i,i)%tp12 - MixingMap(i,i)%tp6) |
| 164 |
> |
|
| 165 |
> |
do j = i + 1, nAtypes |
| 166 |
|
|
| 167 |
< |
! do self mixing rule |
| 168 |
< |
ljMixed(i,i)%sigma = mySigma_i |
| 167 |
> |
Epsilon_j = ParameterMap(j)%epsilon |
| 168 |
> |
Sigma_j = ParameterMap(j)%sigma |
| 169 |
|
|
| 170 |
< |
ljMixed(i,i)%sigma6 = (ljMixed(i,i)%sigma) ** 6 |
| 170 |
> |
! only the distance parameter uses different mixing policies |
| 171 |
> |
if (useGeometricDistanceMixing) then |
| 172 |
> |
! only for OPLS as far as we can tell |
| 173 |
> |
MixingMap(i,j)%sigma = dsqrt(Sigma_i * Sigma_j) |
| 174 |
> |
else |
| 175 |
> |
! everyone else |
| 176 |
> |
MixingMap(i,j)%sigma = 0.5_dp * (Sigma_i + Sigma_j) |
| 177 |
> |
endif |
| 178 |
|
|
| 179 |
< |
ljMixed(i,i)%tp6 = (ljMixed(i,i)%sigma6)/rcut6 |
| 179 |
> |
! energy parameter is always geometric mean: |
| 180 |
> |
MixingMap(i,j)%epsilon = dsqrt(Epsilon_i * Epsilon_j) |
| 181 |
> |
|
| 182 |
> |
MixingMap(i,j)%sigma6 = (MixingMap(i,j)%sigma)**6 |
| 183 |
> |
MixingMap(i,j)%tp6 = MixingMap(i,j)%sigma6/rcut6 |
| 184 |
> |
MixingMap(i,j)%tp12 = (MixingMap(i,j)%tp6) ** 2 |
| 185 |
|
|
| 186 |
< |
ljMixed(i,i)%tp12 = (ljMixed(i,i)%tp6) ** 2 |
| 186 |
> |
MixingMap(i,j)%delta = -4.0_DP * MixingMap(i,j)%epsilon * & |
| 187 |
> |
(MixingMap(i,j)%tp12 - MixingMap(i,j)%tp6) |
| 188 |
|
|
| 189 |
+ |
MixingMap(j,i)%sigma = MixingMap(i,j)%sigma |
| 190 |
+ |
MixingMap(j,i)%sigma6 = MixingMap(i,j)%sigma6 |
| 191 |
+ |
MixingMap(j,i)%tp6 = MixingMap(i,j)%tp6 |
| 192 |
+ |
MixingMap(j,i)%tp12 = MixingMap(i,j)%tp12 |
| 193 |
+ |
MixingMap(j,i)%epsilon = MixingMap(i,j)%epsilon |
| 194 |
+ |
MixingMap(j,i)%delta = MixingMap(i,j)%delta |
| 195 |
|
|
| 196 |
< |
ljMixed(i,i)%epsilon = myEpsilon_i |
| 216 |
< |
|
| 217 |
< |
ljMixed(i,i)%delta = -4.0_DP * ljMixed(i,i)%epsilon * & |
| 218 |
< |
(ljMixed(i,i)%tp12 - ljMixed(i,i)%tp6) |
| 219 |
< |
|
| 220 |
< |
do j = i + 1, nAtypes |
| 221 |
< |
|
| 222 |
< |
myEpsilon_j = ljParameterList%ljParams(j)%lj_epsilon |
| 223 |
< |
mySigma_j = ljParameterList%ljParams(j)%lj_sigma |
| 224 |
< |
|
| 225 |
< |
|
| 226 |
< |
ljMixed(i,j)%sigma = & |
| 227 |
< |
calcLJMix("sigma",mySigma_i, & |
| 228 |
< |
mySigma_j) |
| 229 |
< |
|
| 230 |
< |
ljMixed(i,j)%sigma6 = & |
| 231 |
< |
(ljMixed(i,j)%sigma)**6 |
| 232 |
< |
|
| 233 |
< |
|
| 234 |
< |
ljMixed(i,j)%tp6 = ljMixed(i,j)%sigma6/rcut6 |
| 235 |
< |
|
| 236 |
< |
ljMixed(i,j)%tp12 = (ljMixed(i,j)%tp6) ** 2 |
| 237 |
< |
|
| 238 |
< |
|
| 239 |
< |
ljMixed(i,j)%epsilon = & |
| 240 |
< |
calcLJMix("epsilon",myEpsilon_i, & |
| 241 |
< |
myEpsilon_j) |
| 242 |
< |
|
| 243 |
< |
ljMixed(i,j)%delta = -4.0_DP * ljMixed(i,j)%epsilon * & |
| 244 |
< |
(ljMixed(i,j)%tp12 - ljMixed(i,j)%tp6) |
| 245 |
< |
|
| 246 |
< |
|
| 247 |
< |
ljMixed(j,i)%sigma = ljMixed(i,j)%sigma |
| 248 |
< |
ljMixed(j,i)%sigma6 = ljMixed(i,j)%sigma6 |
| 249 |
< |
ljMixed(j,i)%tp6 = ljMixed(i,j)%tp6 |
| 250 |
< |
ljMixed(j,i)%tp12 = ljMixed(i,j)%tp12 |
| 251 |
< |
ljMixed(j,i)%epsilon = ljMixed(i,j)%epsilon |
| 252 |
< |
ljMixed(j,i)%delta = ljMixed(i,j)%delta |
| 253 |
< |
|
| 254 |
< |
end do |
| 196 |
> |
end do |
| 197 |
|
end do |
| 198 |
|
|
| 199 |
< |
end subroutine createMixingList |
| 200 |
< |
|
| 199 |
> |
end subroutine createMixingMap |
| 200 |
> |
|
| 201 |
|
subroutine do_lj_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 202 |
|
pot, f, do_pot) |
| 203 |
|
|
| 219 |
|
real( kind = dp ) :: t6 |
| 220 |
|
real( kind = dp ) :: t12 |
| 221 |
|
real( kind = dp ) :: delta |
| 222 |
< |
integer :: id1, id2 |
| 222 |
> |
integer :: id1, id2, localError |
| 223 |
|
|
| 224 |
+ |
if (.not.haveMixingMap) then |
| 225 |
+ |
localError = 0 |
| 226 |
+ |
call createMixingMap(localError) |
| 227 |
+ |
if ( localError .ne. 0 ) then |
| 228 |
+ |
call handleError("LJ", "MixingMap creation failed!") |
| 229 |
+ |
return |
| 230 |
+ |
end if |
| 231 |
+ |
endif |
| 232 |
+ |
|
| 233 |
|
! Look up the correct parameters in the mixing matrix |
| 234 |
|
#ifdef IS_MPI |
| 235 |
< |
sigma6 = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma6 |
| 236 |
< |
epsilon = ljMixed(atid_Row(atom1),atid_Col(atom2))%epsilon |
| 237 |
< |
delta = ljMixed(atid_Row(atom1),atid_Col(atom2))%delta |
| 235 |
> |
sigma6 = MixingMap(atid_Row(atom1),atid_Col(atom2))%sigma6 |
| 236 |
> |
epsilon = MixingMap(atid_Row(atom1),atid_Col(atom2))%epsilon |
| 237 |
> |
delta = MixingMap(atid_Row(atom1),atid_Col(atom2))%delta |
| 238 |
|
#else |
| 239 |
< |
sigma6 = ljMixed(atid(atom1),atid(atom2))%sigma6 |
| 240 |
< |
epsilon = ljMixed(atid(atom1),atid(atom2))%epsilon |
| 241 |
< |
delta = ljMixed(atid(atom1),atid(atom2))%delta |
| 239 |
> |
sigma6 = MixingMap(atid(atom1),atid(atom2))%sigma6 |
| 240 |
> |
epsilon = MixingMap(atid(atom1),atid(atom2))%epsilon |
| 241 |
> |
delta = MixingMap(atid(atom1),atid(atom2))%delta |
| 242 |
|
#endif |
| 243 |
|
|
| 244 |
|
r6 = r2 * r2 * r2 |
| 312 |
|
|
| 313 |
|
|
| 314 |
|
!! Calculates the mixing for sigma or epslon |
| 364 |
– |
|
| 365 |
– |
function calcLJMix(thisParam,param1,param2,status) result(myMixParam) |
| 366 |
– |
character(len=*) :: thisParam |
| 367 |
– |
real(kind = dp) :: param1 |
| 368 |
– |
real(kind = dp) :: param2 |
| 369 |
– |
real(kind = dp ) :: myMixParam |
| 370 |
– |
|
| 371 |
– |
integer, optional :: status |
| 372 |
– |
|
| 373 |
– |
myMixParam = 0.0_dp |
| 315 |
|
|
| 375 |
– |
if (present(status)) status = 0 |
| 376 |
– |
select case (LJ_Mixing_Policy) |
| 377 |
– |
case (1) |
| 378 |
– |
select case (thisParam) |
| 379 |
– |
case ("sigma") |
| 380 |
– |
myMixParam = 0.5_dp * (param1 + param2) |
| 381 |
– |
case ("epsilon") |
| 382 |
– |
myMixParam = sqrt(param1 * param2) |
| 383 |
– |
case default |
| 384 |
– |
status = -1 |
| 385 |
– |
end select |
| 386 |
– |
case default |
| 387 |
– |
status = -1 |
| 388 |
– |
end select |
| 389 |
– |
end function calcLJMix |
| 390 |
– |
|
| 316 |
|
end module lj |
| 317 |
|
|
| 318 |
< |
subroutine newLJtype(ident,lj_sigma,lj_epsilon,status) |
| 319 |
< |
use lj, ONLY : module_newLJtype => newLJtype |
| 320 |
< |
integer, parameter :: DP = selected_real_kind(15) |
| 321 |
< |
integer,intent(inout) :: ident |
| 322 |
< |
real(kind=dp),intent(inout) :: lj_sigma |
| 323 |
< |
real(kind=dp),intent(inout) :: lj_epsilon |
| 324 |
< |
integer,intent(inout) :: status |
| 318 |
> |
subroutine newLJtype(ident, sigma, epsilon, status) |
| 319 |
> |
use lj, ONLY : module_newLJtype => newLJtype |
| 320 |
> |
integer, parameter :: DP = selected_real_kind(15) |
| 321 |
> |
integer,intent(inout) :: ident |
| 322 |
> |
real(kind=dp),intent(inout) :: sigma |
| 323 |
> |
real(kind=dp),intent(inout) :: epsilon |
| 324 |
> |
integer,intent(inout) :: status |
| 325 |
> |
|
| 326 |
> |
call module_newLJtype(ident, sigma, epsilon, status) |
| 327 |
> |
|
| 328 |
> |
end subroutine newLJtype |
| 329 |
|
|
| 330 |
< |
call module_newLJtype(ident,lj_sigma,lj_epsilon,status) |
| 331 |
< |
|
| 332 |
< |
end subroutine newLJtype |
| 333 |
< |
|
| 330 |
> |
subroutine useGeometricMixing() |
| 331 |
> |
use lj, ONLY: module_useGeometricMixing => useGeometricMixing |
| 332 |
> |
|
| 333 |
> |
call module_useGeometricMixing() |
| 334 |
> |
return |
| 335 |
> |
end subroutine useGeometricMixing |
