| 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 |
|
|
