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 |
+ |
real(kind=dp), intent(inout) :: the_rcut |
10 |
+ |
call module_setECR(the_rcut) |
11 |
+ |
end subroutine setElectrostaticCutoffRadius |
12 |
+ |
|
13 |
+ |
subroutine setDampedWolfAlpha(the_alpha) |
14 |
+ |
use electrostatic_module, ONLY : module_setDWA => setDampedWolfAlpha |
15 |
+ |
integer,intent(inout) :: the_alpha |
16 |
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call module_setDWA(the_alpha) |
17 |
+ |
end subroutine setDampedWolfAlpha |
18 |
+ |
|
19 |
+ |
subroutine setReactionFieldDielectric(the_dielectric) |
20 |
+ |
use electrostatic_module, ONLY : module_setRFD => setReactionFieldDielectric |
21 |
+ |
integer,intent(inout) :: the_dielectric |
22 |
+ |
call module_setRFD(the_dielectric) |
23 |
+ |
end subroutine setReactionFieldDielectric |
24 |
+ |
|
25 |
|
subroutine newElectrostaticType(atp, status) |
26 |
< |
|
26 |
> |
|
27 |
|
use electrostatic_module, ONLY : module_newElectrostaticType => newElectrostaticType |
28 |
< |
|
28 |
> |
|
29 |
|
#define __FORTRAN90 |
30 |
|
#include "types/AtomTypeProperties.h" |
31 |
< |
|
31 |
> |
|
32 |
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type(AtomTypeProperties), intent(in) :: atp |
33 |
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integer, intent(inout) :: status |
34 |
|
|
35 |
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integer :: ident |
36 |
|
logical :: is_Electrostatic, is_Charge, is_Dipole |
37 |
< |
logical :: is_SplitDipole, is_Quadrupole |
37 |
> |
logical :: is_SplitDipole, is_Quadrupole, is_Tap |
38 |
|
|
39 |
|
ident = atp%ident |
40 |
|
is_Electrostatic = ((atp%is_Charge .ne. 0) .or. & |
44 |
|
is_Dipole = (atp%is_Dipole .ne. 0) |
45 |
|
is_SplitDipole = (atp%is_SplitDipole .ne. 0) |
46 |
|
is_Quadrupole = (atp%is_Quadrupole .ne. 0) |
47 |
< |
|
47 |
> |
is_Tap = (atp%is_StickyPower .ne. 0) |
48 |
> |
|
49 |
|
call module_newElectrostaticType(ident, is_Charge, is_Dipole, & |
50 |
< |
is_SplitDipole, is_Quadrupole, status) |
51 |
< |
|
50 |
> |
is_SplitDipole, is_Quadrupole, is_Tap, status) |
51 |
> |
|
52 |
|
end subroutine newElectrostaticType |
53 |
|
|
54 |
|
subroutine setCharge(ident, charge, status) |
59 |
|
integer,intent(inout) :: ident |
60 |
|
real(kind=dp),intent(inout) :: charge |
61 |
|
integer,intent(inout) :: status |
62 |
< |
|
62 |
> |
|
63 |
|
call module_setCharge(ident, charge, status) |
64 |
< |
|
64 |
> |
|
65 |
|
end subroutine setCharge |
66 |
|
|
67 |
|
subroutine setDipoleMoment(ident, dipole_moment, status) |
72 |
|
integer,intent(inout) :: ident |
73 |
|
real(kind=dp),intent(inout) :: dipole_moment |
74 |
|
integer,intent(inout) :: status |
75 |
< |
|
75 |
> |
|
76 |
|
call module_setDipoleMoment(ident, dipole_moment, status) |
77 |
< |
|
77 |
> |
|
78 |
|
end subroutine setDipoleMoment |
79 |
|
|
80 |
|
subroutine setSplitDipoleDistance(ident, split_dipole_distance, status) |
85 |
|
integer,intent(inout) :: ident |
86 |
|
real(kind=dp),intent(inout) :: split_dipole_distance |
87 |
|
integer,intent(inout) :: status |
88 |
< |
|
88 |
> |
|
89 |
|
call module_setSplitDipoleDistance(ident, split_dipole_distance, status) |
90 |
< |
|
90 |
> |
|
91 |
|
end subroutine setSplitDipoleDistance |
92 |
|
|
93 |
|
subroutine setQuadrupoleMoments(ident, quadrupole_moments, status) |
94 |
< |
|
94 |
> |
|
95 |
|
use electrostatic_module, ONLY : module_setQuadrupoleMoments => setQuadrupoleMoments |
96 |
< |
|
96 |
> |
|
97 |
|
integer, parameter :: DP = selected_real_kind(15) |
98 |
|
integer,intent(inout) :: ident |
99 |
|
real(kind=dp),intent(inout),dimension(3) :: quadrupole_moments |
100 |
|
integer,intent(inout) :: status |
101 |
< |
|
101 |
> |
|
102 |
|
call module_setQuadrupoleMoments(ident, quadrupole_moments, status) |
103 |
< |
|
103 |
> |
|
104 |
|
end subroutine setQuadrupoleMoments |
105 |
|
|
106 |
|
subroutine destroyElectrostaticTypes() |