2 |
|
!! Corresponds to the force field defined in lj_FF.cpp |
3 |
|
!! @author Charles F. Vardeman II |
4 |
|
!! @author Matthew Meineke |
5 |
< |
!! @version $Id: calc_LJ_FF.F90,v 1.9 2003-07-16 16:40:03 chuckv Exp $, $Date: 2003-07-16 16:40:03 $, $Name: not supported by cvs2svn $, $Revision: 1.9 $ |
5 |
> |
!! @version $Id: calc_LJ_FF.F90,v 1.10 2003-07-16 21:30:54 mmeineke Exp $, $Date: 2003-07-16 21:30:54 $, $Name: not supported by cvs2svn $, $Revision: 1.10 $ |
6 |
|
|
7 |
|
module lj |
8 |
|
use definitions |
22 |
|
|
23 |
|
integer, save :: LJ_Mixing_Policy |
24 |
|
real(kind=DP), save :: LJ_rcut |
25 |
+ |
logical, save :: havePolicy = .false., haveCut = .false. |
26 |
+ |
|
27 |
|
|
28 |
|
!! Logical has lj force field module been initialized? |
29 |
|
|
31 |
|
|
32 |
|
!! Public methods and data |
33 |
|
public :: init_LJ_FF |
34 |
< |
public :: LJ_new_rcut |
34 |
> |
public :: setCutoffLJ |
35 |
|
public :: do_lj_pair |
36 |
|
|
37 |
|
type :: lj_mixed_params |
47 |
|
|
48 |
|
real ( kind = dp ) :: delta = 0.0_dp |
49 |
|
|
50 |
+ |
|
51 |
|
end type lj_mixed_params |
52 |
|
|
53 |
|
type (lj_mixed_params), dimension(:,:), pointer :: ljMixed |
54 |
|
|
55 |
|
contains |
56 |
|
|
57 |
< |
subroutine init_LJ_FF(mix_Policy, rcut, status) |
57 |
> |
subroutine init_LJ_FF(mix_Policy, status) |
58 |
|
integer, intent(in) :: mix_Policy |
59 |
|
integer, intent(out) :: status |
60 |
|
integer :: myStatus |
58 |
– |
real(kind=dp) :: rcut |
61 |
|
|
62 |
|
if (mix_Policy == LB_MIXING_RULE) then |
63 |
|
LJ_Mixing_Policy = LB_MIXING_RULE |
70 |
|
return |
71 |
|
endif |
72 |
|
endif |
71 |
– |
|
72 |
– |
LJ_rcut = rcut |
73 |
|
|
74 |
< |
status = 0 |
75 |
< |
call createMixingList(myStatus) |
76 |
< |
if (myStatus /= 0) then |
77 |
< |
status = -1 |
78 |
< |
return |
74 |
> |
havePolicy = .true. |
75 |
> |
|
76 |
> |
if (haveCut) then |
77 |
> |
status = 0 |
78 |
> |
call createMixingList(myStatus) |
79 |
> |
if (myStatus /= 0) then |
80 |
> |
status = -1 |
81 |
> |
return |
82 |
> |
end if |
83 |
> |
|
84 |
> |
LJ_FF_initialized = .true. |
85 |
|
end if |
86 |
< |
|
81 |
< |
LJ_FF_initialized = .true. |
82 |
< |
|
86 |
> |
|
87 |
|
end subroutine init_LJ_FF |
88 |
|
|
89 |
< |
subroutine LJ_new_rcut(rcut, status) |
89 |
> |
subroutine setCutoffLJ(rcut, status) |
90 |
|
integer :: status, myStatus |
91 |
|
real(kind=dp) :: rcut |
92 |
|
|
93 |
|
status = 0 |
94 |
|
|
95 |
< |
if ( rcut .ne. LJ_rcut ) then |
96 |
< |
LJ_rcut = rcut |
95 |
> |
LJ_rcut = rcut |
96 |
> |
haveCut = .true. |
97 |
> |
|
98 |
> |
if (havePolicy) then |
99 |
> |
status = 0 |
100 |
|
call createMixingList(myStatus) |
101 |
|
if (myStatus /= 0) then |
102 |
|
status = -1 |
103 |
|
return |
104 |
|
end if |
105 |
< |
endif |
105 |
> |
|
106 |
> |
LJ_FF_initialized = .true. |
107 |
> |
end if |
108 |
|
|
100 |
– |
|
109 |
|
return |
110 |
< |
end subroutine LJ_new_rcut |
110 |
> |
end subroutine setCutoffLJ |
111 |
|
|
112 |
|
subroutine createMixingList(status) |
113 |
|
integer :: nAtypes |