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 setElectrostaticCutoffRadius(the_rcut) |
8 |
+ |
use electrostatic_module, ONLY : module_setECR => setElectrostaticCutoffRadius |
9 |
+ |
use definitions, ONLY : dp |
10 |
+ |
real(kind=dp), intent(inout) :: the_rcut |
11 |
+ |
call module_setECR(the_rcut) |
12 |
+ |
end subroutine setElectrostaticCutoffRadius |
13 |
+ |
|
14 |
+ |
subroutine setDampedWolfAlpha(the_alpha) |
15 |
+ |
use electrostatic_module, ONLY : module_setDWA => setDampedWolfAlpha |
16 |
+ |
use definitions, ONLY : dp |
17 |
+ |
real(kind=dp),intent(inout) :: the_alpha |
18 |
+ |
call module_setDWA(the_alpha) |
19 |
+ |
end subroutine setDampedWolfAlpha |
20 |
+ |
|
21 |
+ |
subroutine setReactionFieldDielectric(the_dielectric) |
22 |
+ |
use electrostatic_module, ONLY : module_setRFD => setReactionFieldDielectric |
23 |
+ |
use definitions, ONLY : dp |
24 |
+ |
real(kind=dp),intent(inout) :: the_dielectric |
25 |
+ |
call module_setRFD(the_dielectric) |
26 |
+ |
end subroutine setReactionFieldDielectric |
27 |
+ |
|
28 |
|
subroutine newElectrostaticType(atp, status) |
29 |
|
|
30 |
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use electrostatic_module, ONLY : module_newElectrostaticType => newElectrostaticType |
37 |
|
|
38 |
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integer :: ident |
39 |
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logical :: is_Electrostatic, is_Charge, is_Dipole |
40 |
< |
logical :: is_SplitDipole, is_Quadrupole |
40 |
> |
logical :: is_SplitDipole, is_Quadrupole, is_Tap |
41 |
|
|
42 |
|
ident = atp%ident |
43 |
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is_Electrostatic = ((atp%is_Charge .ne. 0) .or. & |
47 |
|
is_Dipole = (atp%is_Dipole .ne. 0) |
48 |
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is_SplitDipole = (atp%is_SplitDipole .ne. 0) |
49 |
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is_Quadrupole = (atp%is_Quadrupole .ne. 0) |
50 |
+ |
is_Tap = (atp%is_StickyPower .ne. 0) |
51 |
|
|
52 |
|
call module_newElectrostaticType(ident, is_Charge, is_Dipole, & |
53 |
< |
is_SplitDipole, is_Quadrupole, status) |
53 |
> |
is_SplitDipole, is_Quadrupole, is_Tap, status) |
54 |
|
|
55 |
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end subroutine newElectrostaticType |
56 |
|
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