| 55 |
|
implicit none |
| 56 |
|
|
| 57 |
|
PRIVATE |
| 58 |
< |
|
| 58 |
> |
#define __FORTRAN90 |
| 59 |
> |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 60 |
|
INTEGER, PARAMETER:: CHEBYSHEV_TN = 1 |
| 61 |
|
INTEGER, PARAMETER:: CHEBYSHEV_UN = 2 |
| 62 |
|
INTEGER, PARAMETER:: LAGUERRE = 3 |
| 70 |
|
public :: newShapeType |
| 71 |
|
public :: complete_Shape_FF |
| 72 |
|
public :: destroyShapeTypes |
| 73 |
+ |
public :: getShapeCut |
| 74 |
|
|
| 75 |
|
type, private :: Shape |
| 76 |
|
integer :: atid |
| 385 |
|
! end do |
| 386 |
|
|
| 387 |
|
end subroutine complete_Shape_FF |
| 388 |
+ |
|
| 389 |
+ |
function getShapeCut(atomID) result(cutValue) |
| 390 |
+ |
integer, intent(in) :: atomID |
| 391 |
+ |
real(kind=dp) :: cutValue, whoopdedoo |
| 392 |
+ |
|
| 393 |
+ |
!! this is just a placeholder for a cutoff value, hopefully we'll |
| 394 |
+ |
!! develop a method to calculate a sensible value |
| 395 |
+ |
whoopdedoo = 9.0_dp |
| 396 |
|
|
| 397 |
+ |
cutValue = whoopdedoo |
| 398 |
+ |
|
| 399 |
+ |
end function getShapeCut |
| 400 |
+ |
|
| 401 |
|
subroutine do_shape_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 402 |
|
pot, A, f, t, do_pot) |
| 403 |
|
|
| 1152 |
|
vpair = vpair + pot_temp |
| 1153 |
|
if (do_pot) then |
| 1154 |
|
#ifdef IS_MPI |
| 1155 |
< |
pot_row(atom1) = pot_row(atom1) + 0.5d0*pot_temp*sw |
| 1156 |
< |
pot_col(atom2) = pot_col(atom2) + 0.5d0*pot_temp*sw |
| 1155 |
> |
pot_row(SHAPE_POT,atom1) = pot_row(SHAPE_POT,atom1) + 0.5d0*pot_temp*sw |
| 1156 |
> |
pot_col(SHAPE_POT,atom2) = pot_col(SHAPE_POT,atom2) + 0.5d0*pot_temp*sw |
| 1157 |
|
#else |
| 1158 |
|
pot = pot + pot_temp*sw |
| 1159 |
|
#endif |
