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 $ |
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> |
!! @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 |
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 |
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#include "UseTheForce/fForceField.h" |
24 |
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|
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 |
29 |
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|
30 |
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!! 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 |
34 |
> |
real(kind=DP) :: epsilon |
35 |
> |
real(kind=dp) :: sigma6 |
36 |
> |
real(kind=dp) :: tp6 |
37 |
> |
real(kind=dp) :: tp12 |
38 |
> |
real(kind=dp) :: delta |
39 |
> |
end type MixParameters |
40 |
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|
41 |
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!! List of lj type parameters |
49 |
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type, private :: ljTypeList |
50 |
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integer :: n_lj_types = 0 |
51 |
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integer :: currentAddition = 0 |
52 |
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type(ljType), pointer :: ljParams(:) => null() |
53 |
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end type ljTypeList |
41 |
> |
type(MixParameters), dimension(:,:), allocatable :: MixingMap |
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|
43 |
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!! The list of lj Parameters |
44 |
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type (ljTypeList), save :: ljParameterList |
43 |
> |
real(kind=DP), save :: LJ_rcut |
44 |
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logical, save :: have_rcut = .false. |
45 |
> |
logical, save :: LJ_do_shift = .false. |
46 |
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logical, save :: useGeometricDistanceMixing = .false. |
47 |
> |
|
48 |
> |
!! Public methods and data |
49 |
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|
50 |
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public :: setCutoffLJ |
51 |
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public :: useGeometricMixing |
52 |
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public :: do_lj_pair |
53 |
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public :: newLJtype |
54 |
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public :: getSigma |
55 |
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public :: getEpsilon |
56 |
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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 |
63 |
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real ( kind = dp ) :: sigma = 0.0_dp |
64 |
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!! Lennard-Jones Sigma to sixth |
65 |
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real ( kind = dp ) :: sigma6 = 0.0_dp |
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!! |
67 |
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real ( kind = dp ) :: tp6 |
68 |
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real ( kind = dp ) :: tp12 |
69 |
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real ( kind = dp ) :: delta = 0.0_dp |
70 |
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end type lj_mixed_params |
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|
72 |
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type (lj_mixed_params), dimension(:,:), pointer :: ljMixed |
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|
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|
75 |
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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 |
61 |
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real(kind=dp),intent(in) :: sigma |
62 |
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real(kind=dp),intent(in) :: epsilon |
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integer,intent(out) :: status |
83 |
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|
84 |
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integer,pointer :: Matchlist(:) => null() |
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integer :: current |
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integer :: nAtypes |
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|
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status = 0 |
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|
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!! Assume that atypes has already been set and get the total number of types in atypes |
69 |
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|
91 |
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|
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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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|
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! check to see if this is the first time into |
72 |
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if (.not.associated(ljParameterList%ljParams)) then |
73 |
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call getMatchingElementList(atypes, "is_lj", .true., nAtypes, MatchList) |
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ljParameterList%n_lj_types = nAtypes |
71 |
> |
if (.not.allocated(ParameterMap)) then |
72 |
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|
73 |
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nAtypes = getSize(atypes) |
74 |
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|
75 |
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if (nAtypes == 0) then |
76 |
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status = -1 |
77 |
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return |
76 |
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status = -1 |
77 |
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return |
78 |
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end if |
79 |
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allocate(ljParameterList%ljParams(nAtypes)) |
79 |
> |
|
80 |
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if (.not. allocated(ParameterMap)) then |
81 |
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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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|
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ljParameterList%currentAddition = ljParameterList%currentAddition + 1 |
87 |
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current = ljParameterList%currentAddition |
86 |
> |
if (ident .gt. size(ParameterMap)) then |
87 |
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status = -1 |
88 |
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return |
89 |
> |
endif |
90 |
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|
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! set the values for ljParameterList |
92 |
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ljParameterList%ljParams(current)%lj_ident = ident |
93 |
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ljParameterList%ljParams(current)%lj_epsilon = lj_epsilon |
94 |
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ljParameterList%ljParams(current)%lj_sigma = lj_sigma |
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! set the values for ParameterMap for this atom type: |
92 |
> |
|
93 |
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ParameterMap(ident)%ident = ident |
94 |
> |
ParameterMap(ident)%epsilon = epsilon |
95 |
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ParameterMap(ident)%sigma = sigma |
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|
97 |
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end subroutine newLJtype |
98 |
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|
99 |
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subroutine init_LJ_FF(mix_Policy, status) |
100 |
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integer, intent(in) :: mix_Policy |
101 |
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integer, intent(out) :: status |
102 |
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integer :: myStatus |
98 |
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|
99 |
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function getSigma(atid) result (s) |
100 |
> |
integer, intent(in) :: atid |
101 |
> |
integer :: localError |
102 |
> |
real(kind=dp) :: s |
103 |
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|
104 |
< |
if (mix_Policy == LB_MIXING_RULE) then |
105 |
< |
LJ_Mixing_Policy = LB_MIXING_RULE |
106 |
< |
else |
107 |
< |
if (mix_Policy == EXPLICIT_MIXING_RULE) then |
108 |
< |
LJ_Mixing_Policy = EXPLICIT_MIXING_RULE |
109 |
< |
else |
110 |
< |
write(*,*) 'Unknown Mixing Policy!' |
126 |
< |
status = -1 |
127 |
< |
return |
128 |
< |
endif |
129 |
< |
endif |
104 |
> |
if (.not.allocated(ParameterMap)) then |
105 |
> |
call handleError("LJ", "no ParameterMap was present before first call of getSigma!") |
106 |
> |
return |
107 |
> |
end if |
108 |
> |
|
109 |
> |
s = ParameterMap(atid)%sigma |
110 |
> |
end function getSigma |
111 |
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|
112 |
< |
havePolicy = .true. |
113 |
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|
114 |
< |
if (haveCut) then |
115 |
< |
status = 0 |
116 |
< |
call createMixingList(myStatus) |
117 |
< |
if (myStatus /= 0) then |
118 |
< |
status = -1 |
119 |
< |
return |
139 |
< |
end if |
140 |
< |
|
141 |
< |
LJ_FF_initialized = .true. |
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 |
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end if |
121 |
< |
|
122 |
< |
end subroutine init_LJ_FF |
123 |
< |
|
121 |
> |
|
122 |
> |
e = ParameterMap(atid)%epsilon |
123 |
> |
end function getEpsilon |
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> |
|
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 |
137 |
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LJ_do_shift = do_shift |
138 |
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call set_switch(LJ_SWITCH, rcut, rcut) |
139 |
< |
haveCut = .true. |
160 |
< |
|
161 |
< |
if (havePolicy) then |
162 |
< |
status = 0 |
163 |
< |
call createMixingList(myStatus) |
164 |
< |
if (myStatus /= 0) then |
165 |
< |
status = -1 |
166 |
< |
return |
167 |
< |
end if |
168 |
< |
|
169 |
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LJ_FF_initialized = .true. |
170 |
< |
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 |
|
|
150 |
< |
subroutine createMixingList(status) |
150 |
> |
subroutine createMixingMap(status) |
151 |
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integer :: nAtypes |
152 |
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integer :: status |
153 |
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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 |
|
real ( kind = dp ) :: rcut6 |
158 |
< |
logical :: I_isLJ, J_isLJ |
158 |
> |
|
159 |
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status = 0 |
160 |
|
|
161 |
< |
! we only allocate this array to the number of lj_atypes |
162 |
< |
nAtypes = size(ljParameterList%ljParams) |
161 |
> |
nAtypes = size(ParameterMap) |
162 |
> |
|
163 |
|
if (nAtypes == 0) then |
164 |
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status = -1 |
165 |
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return |
166 |
|
end if |
192 |
– |
|
193 |
– |
if (.not. associated(ljMixed)) then |
194 |
– |
allocate(ljMixed(nAtypes, nAtypes)) |
195 |
– |
endif |
167 |
|
|
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. |
178 |
> |
|
179 |
> |
! This loops through all atypes, even those that don't support LJ forces. |
180 |
|
do i = 1, nAtypes |
181 |
< |
|
182 |
< |
myEpsilon_i = ljParameterList%ljParams(i)%lj_epsilon |
183 |
< |
mySigma_i = ljParameterList%ljParams(i)%lj_sigma |
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 |
< |
! do self mixing rule |
197 |
< |
ljMixed(i,i)%sigma = mySigma_i |
196 |
> |
Epsilon_j = ParameterMap(j)%epsilon |
197 |
> |
Sigma_j = ParameterMap(j)%sigma |
198 |
|
|
199 |
< |
ljMixed(i,i)%sigma6 = (ljMixed(i,i)%sigma) ** 6 |
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)%tp6 = (ljMixed(i,i)%sigma6)/rcut6 |
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 |
< |
ljMixed(i,i)%tp12 = (ljMixed(i,i)%tp6) ** 2 |
215 |
> |
MixingMap(i,j)%delta = -4.0_DP * MixingMap(i,j)%epsilon * & |
216 |
> |
(MixingMap(i,j)%tp12 - MixingMap(i,j)%tp6) |
217 |
|
|
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)%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 |
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 |
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 |
344 |
|
|
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 |
– |
|
345 |
|
end module lj |
346 |
|
|
347 |
< |
subroutine newLJtype(ident,lj_sigma,lj_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) :: lj_sigma |
352 |
< |
real(kind=dp),intent(inout) :: lj_epsilon |
353 |
< |
integer,intent(inout) :: status |
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 |
> |
call module_newLJtype(ident, sigma, epsilon, status) |
356 |
> |
|
357 |
> |
end subroutine newLJtype |
358 |
|
|
359 |
< |
call module_newLJtype(ident,lj_sigma,lj_epsilon,status) |
360 |
< |
|
361 |
< |
end subroutine newLJtype |
362 |
< |
|
359 |
> |
subroutine useGeometricMixing() |
360 |
> |
use lj, ONLY: module_useGeometricMixing => useGeometricMixing |
361 |
> |
|
362 |
> |
call module_useGeometricMixing() |
363 |
> |
return |
364 |
> |
end subroutine useGeometricMixing |