1 |
+ |
subroutine setElectrostaticSumMethod(the_ESM) |
2 |
+ |
use electrostatic_module, ONLY : module_setESM => setElectrostaticSumMethod |
3 |
+ |
integer,intent(inout) :: the_ESM |
4 |
+ |
call module_setESM(the_ESM) |
5 |
+ |
end subroutine setElectrostaticSumMethod |
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 |
< |
|
36 |
> |
|
37 |
|
use electrostatic_module, ONLY : module_newElectrostaticType => newElectrostaticType |
38 |
< |
|
38 |
> |
|
39 |
|
#define __FORTRAN90 |
40 |
|
#include "types/AtomTypeProperties.h" |
41 |
< |
|
41 |
> |
|
42 |
|
type(AtomTypeProperties), intent(in) :: atp |
43 |
|
integer, intent(inout) :: status |
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 |
< |
|
57 |
> |
is_Tap = (atp%is_StickyPower .ne. 0) |
58 |
> |
|
59 |
|
call module_newElectrostaticType(ident, is_Charge, is_Dipole, & |
60 |
< |
is_SplitDipole, is_Quadrupole, status) |
61 |
< |
|
60 |
> |
is_SplitDipole, is_Quadrupole, is_Tap, status) |
61 |
> |
|
62 |
|
end subroutine newElectrostaticType |
63 |
|
|
64 |
|
subroutine setCharge(ident, charge, status) |
69 |
|
integer,intent(inout) :: ident |
70 |
|
real(kind=dp),intent(inout) :: charge |
71 |
|
integer,intent(inout) :: status |
72 |
< |
|
72 |
> |
|
73 |
|
call module_setCharge(ident, charge, status) |
74 |
< |
|
74 |
> |
|
75 |
|
end subroutine setCharge |
76 |
|
|
77 |
|
subroutine setDipoleMoment(ident, dipole_moment, status) |
82 |
|
integer,intent(inout) :: ident |
83 |
|
real(kind=dp),intent(inout) :: dipole_moment |
84 |
|
integer,intent(inout) :: status |
85 |
< |
|
85 |
> |
|
86 |
|
call module_setDipoleMoment(ident, dipole_moment, status) |
87 |
< |
|
87 |
> |
|
88 |
|
end subroutine setDipoleMoment |
89 |
|
|
90 |
|
subroutine setSplitDipoleDistance(ident, split_dipole_distance, status) |
95 |
|
integer,intent(inout) :: ident |
96 |
|
real(kind=dp),intent(inout) :: split_dipole_distance |
97 |
|
integer,intent(inout) :: status |
98 |
< |
|
98 |
> |
|
99 |
|
call module_setSplitDipoleDistance(ident, split_dipole_distance, status) |
100 |
< |
|
100 |
> |
|
101 |
|
end subroutine setSplitDipoleDistance |
102 |
|
|
103 |
|
subroutine setQuadrupoleMoments(ident, quadrupole_moments, status) |
104 |
< |
|
104 |
> |
|
105 |
|
use electrostatic_module, ONLY : module_setQuadrupoleMoments => setQuadrupoleMoments |
106 |
< |
|
106 |
> |
|
107 |
|
integer, parameter :: DP = selected_real_kind(15) |
108 |
|
integer,intent(inout) :: ident |
109 |
|
real(kind=dp),intent(inout),dimension(3) :: quadrupole_moments |
110 |
|
integer,intent(inout) :: status |
111 |
< |
|
111 |
> |
|
112 |
|
call module_setQuadrupoleMoments(ident, quadrupole_moments, status) |
113 |
< |
|
113 |
> |
|
114 |
|
end subroutine setQuadrupoleMoments |
115 |
|
|
116 |
|
subroutine destroyElectrostaticTypes() |