| 18 |
|
sequence |
| 19 |
|
!! Unique number for place in linked list |
| 20 |
|
integer :: atype_number = 0 |
| 21 |
– |
!! Name of atype |
| 22 |
– |
character(len = 15) :: name = "NULL" |
| 21 |
|
!! Unique indentifier number (ie atomic no, etc) |
| 22 |
|
integer :: atype_ident = 0 |
| 23 |
|
!! Mass of Particle |
| 35 |
|
end type lj_atype |
| 36 |
|
|
| 37 |
|
!! Pointer type for atype ident array |
| 38 |
< |
type :: lj_atypePtr |
| 38 |
> |
type, public :: lj_atypePtr |
| 39 |
|
type (lj_atype), pointer :: this => null() |
| 40 |
|
end type lj_atypePtr |
| 41 |
|
|
| 77 |
|
|
| 78 |
|
contains |
| 79 |
|
|
| 80 |
< |
subroutine new_lj_atype(name,ident,mass,epslon,sigma,status) |
| 83 |
< |
character( len = 15 ) :: name |
| 80 |
> |
subroutine new_lj_atype(ident,mass,epslon,sigma,status) |
| 81 |
|
real( kind = dp ), intent(in) :: mass |
| 82 |
|
real( kind = dp ), intent(in) :: epslon |
| 83 |
|
real( kind = dp ), intent(in) :: sigma |
| 105 |
|
end if |
| 106 |
|
|
| 107 |
|
! assign our new lj_atype information |
| 111 |
– |
this_lj_atype%name = name |
| 108 |
|
this_lj_atype%mass = mass |
| 109 |
|
this_lj_atype%epslon = epslon |
| 110 |
|
this_lj_atype%sigma = sigma |
| 292 |
|
real ( kind = dp ), dimension(ndim,) :: q |
| 293 |
|
real ( kind = dp ), dimension(ndim,nLRparticles) :: f |
| 294 |
|
real ( kind = dp ) :: potE |
| 295 |
< |
|
| 295 |
> |
logical :: do_pot |
| 296 |
|
#ifdef MPI |
| 297 |
|
real( kind = DP ), dimension(3,ncol) :: efr |
| 298 |
|
real( kind = DP ) :: pot_local |
| 302 |
|
|
| 303 |
|
real( kind = DP ) :: pe |
| 304 |
|
logical, :: update_nlist |
| 309 |
– |
logical :: do_pot |
| 305 |
|
|
| 306 |
+ |
|
| 307 |
|
integer :: i, j, jbeg, jend, jnab, idim, jdim, idim2, jdim2, dim, dim2 |
| 308 |
|
integer :: nlist |
| 309 |
|
integer :: j_start |
| 324 |
|
#endif |
| 325 |
|
|
| 326 |
|
call check(update_nlist) |
| 331 |
– |
|
| 332 |
– |
do_pot = .false. |
| 333 |
– |
if (present(pe)) do_pot = .true. |
| 327 |
|
|
| 328 |
|
#ifndef IS_MPI |
| 329 |
|
nloops = nloops + 1 |
| 546 |
|
|
| 547 |
|
if (do_pot) then |
| 548 |
|
! scatter/gather pot_row into the members of my column |
| 549 |
< |
call scatter(e_row,e_tmp,plan_row) |
| 549 |
> |
call scatter(e_row,e_tmp,plan_row) |
| 550 |
|
|
| 551 |
|
! scatter/gather pot_local into all other procs |
| 552 |
|
! add resultant to get total pot |
