| 29 |
|
real( kind = dp ), intent(in) :: sigam |
| 30 |
|
integer, intent(out) :: status |
| 31 |
|
|
| 32 |
+ |
type (lj_atype), pointer :: this_lj_atype |
| 33 |
+ |
type (lj_atype), pointer :: lj_atype_ptr |
| 34 |
+ |
|
| 35 |
+ |
integer :: alloc_error |
| 36 |
+ |
integer :: atype_counter = 0 |
| 37 |
+ |
|
| 38 |
|
status = 0 |
| 39 |
|
|
| 40 |
+ |
allocate(this_lj_atype,stat=alloc_error) |
| 41 |
+ |
if (alloc_error /= 0 ) then |
| 42 |
+ |
status = -1 |
| 43 |
+ |
return |
| 44 |
+ |
end if |
| 45 |
+ |
|
| 46 |
+ |
! assign our new lj_atype information |
| 47 |
+ |
this_lj_atype%name = name |
| 48 |
+ |
this_lj_atype%mass = mass |
| 49 |
+ |
this_lj_atype%epslon = epslon |
| 50 |
+ |
this_lj_atype%sigma = sigma |
| 51 |
+ |
|
| 52 |
+ |
|
| 53 |
+ |
! if lj_atype_list is null then we are at the top of the list. |
| 54 |
+ |
if (.not. associated(lj_atype_list)) then |
| 55 |
+ |
lj_atype_ptr => this_lj_atype |
| 56 |
+ |
atype_counter = 1 |
| 57 |
+ |
else ! we need to find the bottom of the list |
| 58 |
+ |
lj_atype_ptr => lj_atype_list%next |
| 59 |
+ |
find_end: do |
| 60 |
+ |
if (.not. associated(lj_atype_ptr%next)) then |
| 61 |
+ |
exit find_end |
| 62 |
+ |
end if |
| 63 |
+ |
lj_atype_ptr => lj_atype_ptr%next |
| 64 |
+ |
end do find_end |
| 65 |
+ |
end if |
| 66 |
+ |
|
| 67 |
+ |
lj_atype_ptr => this_lj_atype |
| 68 |
+ |
|
| 69 |
|
end subroutine new_lj_atype |
| 70 |
|
|
| 71 |
+ |
subroutine add_lj_atype() |
| 72 |
|
|
| 73 |
|
|
| 74 |
|
|
| 75 |
+ |
end subroutine add_lj_atype |
| 76 |
|
|
| 77 |
|
|
| 78 |
+ |
subroutine do_lj_ff(q,f,potE) |
| 79 |
+ |
real ( kind = dp ), dimension(ndim,) :: q |
| 80 |
+ |
real ( kind = dp ), dimension(ndim,nLRparticles) :: f |
| 81 |
+ |
real ( kind = dp ) :: potE |
| 82 |
+ |
|
| 83 |
+ |
|
| 84 |
+ |
|
| 85 |
+ |
|
| 86 |
+ |
|
| 87 |
+ |
|
| 88 |
+ |
|
| 89 |
+ |
end subroutine do_lj_ff |
| 90 |
+ |
|
| 91 |
+ |
|
| 92 |
+ |
|
| 93 |
|
end module lj_ff |
