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(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 0.5d0*pot_temp*sw |
1156 |
> |
pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 0.5d0*pot_temp*sw |
1157 |
|
#else |
1158 |
|
pot = pot + pot_temp*sw |
1159 |
|
#endif |