UseTheForce/DarkSide/gb_interface.F90

subroutine newGBtype(c_ident, d, l, epsX, epsS, epsE, dw, status)
  
  use definitions, ONLY : dp
  use gayberne, ONLY : module_newGBtype => newGBtype

  integer, intent(inout) :: c_ident, status
  real( kind = dp ), intent(inout) :: d, l, epsX, epsS, epsE, dw

  call module_newGBtype(c_ident, d, l, epsX, epsS, epsE, dw, status)
  
  return
end subroutine newGBtype

subroutine completeGBFF(status)

  use gayberne, only: complete_GB_FF

  integer, intent(out)  :: status
  integer :: myStatus

  myStatus = 0

  call complete_GB_FF(myStatus)

  status = myStatus

  return
end subroutine completeGBFF


subroutine destroyGBTypes()
  use gayberne, ONLY: module_destroyGBTypes => destroyGBTypes

  call module_destroyGBTypes()

end subroutine destroyGBTypes
Revision:	1689
Committed:	Wed Mar 14 17:57:08 2012 UTC (13 years, 4 months ago) by gezelter
File size:	759 byte(s)
Log Message:	Bug fixes for GB. Now using strength parameter mixing ideas from Wu et al. [J. Chem. Phys. 135, 155104 (2011)]. This helps get the dissimilar particle mixing behavior to be the same whichever order the two particles come in. This does require that the force field file to specify explicitly the values for epsilon in the cross (X), side-by-side (S), and end-to-end (E) configurations.
#	User	Rev	Content
1	gezelter	1689	subroutine newGBtype(c_ident, d, l, epsX, epsS, epsE, dw, status)
2	gezelter	676
3	gezelter	264	use definitions, ONLY : dp
4	gezelter	676	use gayberne, ONLY : module_newGBtype => newGBtype
5	gezelter	264
6	gezelter	676	integer, intent(inout) :: c_ident, status
7	gezelter	1689	real( kind = dp ), intent(inout) :: d, l, epsX, epsS, epsE, dw
8	gezelter	264
9	gezelter	1689	call module_newGBtype(c_ident, d, l, epsX, epsS, epsE, dw, status)
10	gezelter	676
11	kdaily	668	return
12	gezelter	676	end subroutine newGBtype
13	kdaily	668
14	gezelter	981	subroutine completeGBFF(status)
15
16			use gayberne, only: complete_GB_FF
17
18			integer, intent(out) :: status
19			integer :: myStatus
20
21			myStatus = 0
22
23			call complete_GB_FF(myStatus)
24
25			status = myStatus
26
27			return
28			end subroutine completeGBFF
29
30
31	gezelter	676	subroutine destroyGBTypes()
32			use gayberne, ONLY: module_destroyGBTypes => destroyGBTypes
33	kdaily	668
34	gezelter	676	call module_destroyGBTypes()
35	kdaily	668
36	gezelter	676	end subroutine destroyGBTypes