1 |
chrisfen |
2552 |
subroutine setElectrostaticSummationMethod(the_ESM) |
2 |
|
|
use electrostatic_module, ONLY : module_setESM => setElectrostaticSummationMethod |
3 |
gezelter |
2301 |
integer,intent(inout) :: the_ESM |
4 |
|
|
call module_setESM(the_ESM) |
5 |
chrisfen |
2552 |
end subroutine setElectrostaticSummationMethod |
6 |
gezelter |
2301 |
|
7 |
chrisfen |
2409 |
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 |
chrisfen |
2381 |
subroutine setElectrostaticCutoffRadius(the_rcut, the_rsw) |
14 |
gezelter |
2756 |
|
15 |
|
|
use definitions, ONLY : dp |
16 |
gezelter |
2301 |
use electrostatic_module, ONLY : module_setECR => setElectrostaticCutoffRadius |
17 |
gezelter |
2756 |
|
18 |
gezelter |
2301 |
real(kind=dp), intent(inout) :: the_rcut |
19 |
chrisfen |
2381 |
real(kind=dp), intent(inout) :: the_rsw |
20 |
|
|
call module_setECR(the_rcut, the_rsw) |
21 |
gezelter |
2756 |
|
22 |
gezelter |
2301 |
end subroutine setElectrostaticCutoffRadius |
23 |
|
|
|
24 |
chrisfen |
2409 |
subroutine setDampingAlpha(the_alpha) |
25 |
gezelter |
2756 |
|
26 |
|
|
use definitions, ONLY : dp |
27 |
chrisfen |
2409 |
use electrostatic_module, ONLY : module_setDA => setDampingAlpha |
28 |
gezelter |
2756 |
|
29 |
chrisfen |
2303 |
real(kind=dp),intent(inout) :: the_alpha |
30 |
chrisfen |
2409 |
call module_setDA(the_alpha) |
31 |
gezelter |
2756 |
|
32 |
chrisfen |
2409 |
end subroutine setDampingAlpha |
33 |
gezelter |
2301 |
|
34 |
|
|
subroutine setReactionFieldDielectric(the_dielectric) |
35 |
gezelter |
2756 |
|
36 |
|
|
use definitions, ONLY : dp |
37 |
gezelter |
2301 |
use electrostatic_module, ONLY : module_setRFD => setReactionFieldDielectric |
38 |
gezelter |
2756 |
|
39 |
chrisfen |
2303 |
real(kind=dp),intent(inout) :: the_dielectric |
40 |
gezelter |
2301 |
call module_setRFD(the_dielectric) |
41 |
gezelter |
2756 |
|
42 |
gezelter |
2301 |
end subroutine setReactionFieldDielectric |
43 |
|
|
|
44 |
gezelter |
2095 |
subroutine newElectrostaticType(atp, status) |
45 |
gezelter |
2204 |
|
46 |
gezelter |
2095 |
use electrostatic_module, ONLY : module_newElectrostaticType => newElectrostaticType |
47 |
gezelter |
2204 |
|
48 |
gezelter |
2095 |
#define __FORTRAN90 |
49 |
|
|
#include "types/AtomTypeProperties.h" |
50 |
gezelter |
2204 |
|
51 |
gezelter |
2095 |
type(AtomTypeProperties), intent(in) :: atp |
52 |
|
|
integer, intent(inout) :: status |
53 |
|
|
|
54 |
|
|
integer :: ident |
55 |
|
|
logical :: is_Electrostatic, is_Charge, is_Dipole |
56 |
chrisfen |
2229 |
logical :: is_SplitDipole, is_Quadrupole, is_Tap |
57 |
gezelter |
2095 |
|
58 |
|
|
ident = atp%ident |
59 |
|
|
is_Electrostatic = ((atp%is_Charge .ne. 0) .or. & |
60 |
|
|
(atp%is_Dipole .ne. 0)) .or. & |
61 |
|
|
(atp%is_Quadrupole .ne. 0) |
62 |
|
|
is_Charge = (atp%is_Charge .ne. 0) |
63 |
|
|
is_Dipole = (atp%is_Dipole .ne. 0) |
64 |
|
|
is_SplitDipole = (atp%is_SplitDipole .ne. 0) |
65 |
|
|
is_Quadrupole = (atp%is_Quadrupole .ne. 0) |
66 |
chrisfen |
2229 |
is_Tap = (atp%is_StickyPower .ne. 0) |
67 |
gezelter |
2204 |
|
68 |
gezelter |
2095 |
call module_newElectrostaticType(ident, is_Charge, is_Dipole, & |
69 |
chrisfen |
2229 |
is_SplitDipole, is_Quadrupole, is_Tap, status) |
70 |
gezelter |
2204 |
|
71 |
gezelter |
2095 |
end subroutine newElectrostaticType |
72 |
|
|
|
73 |
|
|
subroutine setCharge(ident, charge, status) |
74 |
|
|
|
75 |
gezelter |
2756 |
use definitions, ONLY : dp |
76 |
gezelter |
2095 |
use electrostatic_module, ONLY : module_setCharge => setCharge |
77 |
|
|
|
78 |
|
|
integer,intent(inout) :: ident |
79 |
|
|
real(kind=dp),intent(inout) :: charge |
80 |
|
|
integer,intent(inout) :: status |
81 |
gezelter |
2204 |
|
82 |
gezelter |
2095 |
call module_setCharge(ident, charge, status) |
83 |
gezelter |
2204 |
|
84 |
gezelter |
2095 |
end subroutine setCharge |
85 |
|
|
|
86 |
|
|
subroutine setDipoleMoment(ident, dipole_moment, status) |
87 |
|
|
|
88 |
gezelter |
2756 |
use definitions, ONLY : dp |
89 |
gezelter |
2095 |
use electrostatic_module, ONLY : module_setDipoleMoment => setDipoleMoment |
90 |
|
|
|
91 |
|
|
integer,intent(inout) :: ident |
92 |
|
|
real(kind=dp),intent(inout) :: dipole_moment |
93 |
|
|
integer,intent(inout) :: status |
94 |
gezelter |
2204 |
|
95 |
gezelter |
2095 |
call module_setDipoleMoment(ident, dipole_moment, status) |
96 |
gezelter |
2204 |
|
97 |
gezelter |
2095 |
end subroutine setDipoleMoment |
98 |
|
|
|
99 |
|
|
subroutine setSplitDipoleDistance(ident, split_dipole_distance, status) |
100 |
|
|
|
101 |
gezelter |
2756 |
use definitions, ONLY : dp |
102 |
gezelter |
2095 |
use electrostatic_module, ONLY : module_setSplitDipoleDistance => setSplitDipoleDistance |
103 |
|
|
|
104 |
|
|
integer,intent(inout) :: ident |
105 |
|
|
real(kind=dp),intent(inout) :: split_dipole_distance |
106 |
|
|
integer,intent(inout) :: status |
107 |
gezelter |
2204 |
|
108 |
gezelter |
2095 |
call module_setSplitDipoleDistance(ident, split_dipole_distance, status) |
109 |
gezelter |
2204 |
|
110 |
gezelter |
2095 |
end subroutine setSplitDipoleDistance |
111 |
|
|
|
112 |
|
|
subroutine setQuadrupoleMoments(ident, quadrupole_moments, status) |
113 |
gezelter |
2204 |
|
114 |
gezelter |
2756 |
use definitions, ONLY : dp |
115 |
gezelter |
2095 |
use electrostatic_module, ONLY : module_setQuadrupoleMoments => setQuadrupoleMoments |
116 |
gezelter |
2204 |
|
117 |
gezelter |
2095 |
integer,intent(inout) :: ident |
118 |
|
|
real(kind=dp),intent(inout),dimension(3) :: quadrupole_moments |
119 |
|
|
integer,intent(inout) :: status |
120 |
gezelter |
2204 |
|
121 |
gezelter |
2095 |
call module_setQuadrupoleMoments(ident, quadrupole_moments, status) |
122 |
gezelter |
2204 |
|
123 |
gezelter |
2095 |
end subroutine setQuadrupoleMoments |
124 |
chuckv |
2189 |
|
125 |
|
|
subroutine destroyElectrostaticTypes() |
126 |
chuckv |
2194 |
use electrostatic_module, ONLY: m_destroyElectrostaticTypes =>destroyElectrostaticTypes |
127 |
chuckv |
2189 |
|
128 |
chuckv |
2194 |
call m_destroyElectrostaticTypes() |
129 |
chuckv |
2189 |
|
130 |
|
|
end subroutine destroyElectrostaticTypes |