| 1 |
+ |
subroutine setElectrostaticSummationMethod(the_ESM) |
| 2 |
+ |
use electrostatic_module, ONLY : module_setESM => setElectrostaticSummationMethod |
| 3 |
+ |
integer,intent(inout) :: the_ESM |
| 4 |
+ |
call module_setESM(the_ESM) |
| 5 |
+ |
end subroutine setElectrostaticSummationMethod |
| 6 |
+ |
|
| 7 |
+ |
subroutine setScreeningMethod(the_SM) |
| 8 |
+ |
use electrostatic_module, ONLY : module_setSM => setScreeningMethod |
| 9 |
+ |
integer,intent(inout) :: the_SM |
| 10 |
+ |
call module_setSM(the_SM) |
| 11 |
+ |
end subroutine setScreeningMethod |
| 12 |
+ |
|
| 13 |
+ |
subroutine setElectrostaticCutoffRadius(the_rcut, the_rsw) |
| 14 |
+ |
use electrostatic_module, ONLY : module_setECR => setElectrostaticCutoffRadius |
| 15 |
+ |
use definitions, ONLY : dp |
| 16 |
+ |
real(kind=dp), intent(inout) :: the_rcut |
| 17 |
+ |
real(kind=dp), intent(inout) :: the_rsw |
| 18 |
+ |
call module_setECR(the_rcut, the_rsw) |
| 19 |
+ |
end subroutine setElectrostaticCutoffRadius |
| 20 |
+ |
|
| 21 |
+ |
subroutine setDampingAlpha(the_alpha) |
| 22 |
+ |
use electrostatic_module, ONLY : module_setDA => setDampingAlpha |
| 23 |
+ |
use definitions, ONLY : dp |
| 24 |
+ |
real(kind=dp),intent(inout) :: the_alpha |
| 25 |
+ |
call module_setDA(the_alpha) |
| 26 |
+ |
end subroutine setDampingAlpha |
| 27 |
+ |
|
| 28 |
+ |
subroutine setReactionFieldDielectric(the_dielectric) |
| 29 |
+ |
use electrostatic_module, ONLY : module_setRFD => setReactionFieldDielectric |
| 30 |
+ |
use definitions, ONLY : dp |
| 31 |
+ |
real(kind=dp),intent(inout) :: the_dielectric |
| 32 |
+ |
call module_setRFD(the_dielectric) |
| 33 |
+ |
end subroutine setReactionFieldDielectric |
| 34 |
+ |
|
| 35 |
|
subroutine newElectrostaticType(atp, status) |
| 36 |
|
|
| 37 |
|
use electrostatic_module, ONLY : module_newElectrostaticType => newElectrostaticType |
| 44 |
|
|
| 45 |
|
integer :: ident |
| 46 |
|
logical :: is_Electrostatic, is_Charge, is_Dipole |
| 47 |
< |
logical :: is_SplitDipole, is_Quadrupole |
| 47 |
> |
logical :: is_SplitDipole, is_Quadrupole, is_Tap |
| 48 |
|
|
| 49 |
|
ident = atp%ident |
| 50 |
|
is_Electrostatic = ((atp%is_Charge .ne. 0) .or. & |
| 54 |
|
is_Dipole = (atp%is_Dipole .ne. 0) |
| 55 |
|
is_SplitDipole = (atp%is_SplitDipole .ne. 0) |
| 56 |
|
is_Quadrupole = (atp%is_Quadrupole .ne. 0) |
| 57 |
+ |
is_Tap = (atp%is_StickyPower .ne. 0) |
| 58 |
|
|
| 59 |
|
call module_newElectrostaticType(ident, is_Charge, is_Dipole, & |
| 60 |
< |
is_SplitDipole, is_Quadrupole, status) |
| 60 |
> |
is_SplitDipole, is_Quadrupole, is_Tap, status) |
| 61 |
|
|
| 62 |
|
end subroutine newElectrostaticType |
| 63 |
|
|
