73 |
|
|
74 |
|
!! variables to handle different summation methods for long-range electrostatics: |
75 |
|
integer, save :: summationMethod = NONE |
76 |
+ |
logical, save :: summationMethodChecked = .false. |
77 |
|
real(kind=DP), save :: defaultCutoff = 0.0_DP |
78 |
|
logical, save :: haveDefaultCutoff = .false. |
79 |
|
real(kind=DP), save :: dampingAlpha = 0.0_DP |
364 |
|
call handleError("checkSummationMethod", "no Damping Alpha set!") |
365 |
|
endif |
366 |
|
|
367 |
< |
if (.not.have....) |
368 |
< |
constEXP = |
369 |
< |
constERFC = |
367 |
> |
if (.not.haveDefaultCutoff) then |
368 |
> |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
369 |
> |
endif |
370 |
> |
|
371 |
> |
constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
372 |
> |
constERFC = erfc(dampingAlpha*defaultCutoff) |
373 |
|
|
374 |
|
haveDWAconstants = .true. |
375 |
+ |
endif |
376 |
+ |
endif |
377 |
+ |
|
378 |
+ |
if (summationMethod .eq. REACTION_FIELD) then |
379 |
+ |
if (.not.haveDielectric) then |
380 |
+ |
call handleError("checkSummationMethod", "no reaction field Dielectric set!") |
381 |
|
endif |
382 |
|
endif |
383 |
|
|
384 |
+ |
summationMethodChecked = .true. |
385 |
|
end subroutine checkSummationMethod |
386 |
|
|
387 |
|
|