1 |
|
!! Calculates Long Range forces Lennard-Jones interactions. |
2 |
|
!! @author Charles F. Vardeman II |
3 |
|
!! @author Matthew Meineke |
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 $ |
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 $ |
5 |
|
|
6 |
|
module lj |
7 |
|
use atype_module |
51 |
|
public :: useGeometricMixing |
52 |
|
public :: do_lj_pair |
53 |
|
public :: newLJtype |
54 |
+ |
public :: getSigma |
55 |
+ |
public :: getEpsilon |
56 |
|
|
57 |
|
contains |
58 |
|
|
95 |
|
ParameterMap(ident)%sigma = sigma |
96 |
|
|
97 |
|
end subroutine newLJtype |
98 |
+ |
|
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 |
+ |
end if |
108 |
+ |
|
109 |
+ |
s = ParameterMap(atid)%sigma |
110 |
+ |
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 |
|
subroutine setCutoffLJ(rcut, do_shift, status) |
127 |
|
logical, intent(in):: do_shift |
128 |
|
integer :: status, myStatus |