1 |
gezelter |
2301 |
subroutine setElectrostaticSummationMethod(the_ESM) |
2 |
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use electrostatic_module, ONLY : module_setESM => setElectrostaticSummationMethod |
3 |
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integer,intent(inout) :: the_ESM |
4 |
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call module_setESM(the_ESM) |
5 |
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end subroutine setElectrostaticSummationMethod |
6 |
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7 |
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subroutine setElectrostaticCutoffRadius(the_rcut) |
8 |
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use electrostatic_module, ONLY : module_setECR => setElectrostaticCutoffRadius |
9 |
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real(kind=dp), intent(inout) :: the_rcut |
10 |
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call module_setECR(the_rcut) |
11 |
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end subroutine setElectrostaticCutoffRadius |
12 |
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13 |
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subroutine setDampedWolfAlpha(the_alpha) |
14 |
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use electrostatic_module, ONLY : module_setDWA => setDampedWolfAlpha |
15 |
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integer,intent(inout) :: the_alpha |
16 |
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call module_setDWA(the_alpha) |
17 |
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end subroutine setDampedWolfAlpha |
18 |
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19 |
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subroutine setReactionFieldDielectric(the_dielectric) |
20 |
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use electrostatic_module, ONLY : module_setRFD => setReactionFieldDielectric |
21 |
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integer,intent(inout) :: the_dielectric |
22 |
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call module_setRFD(the_dielectric) |
23 |
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end subroutine setReactionFieldDielectric |
24 |
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|
25 |
gezelter |
2095 |
subroutine newElectrostaticType(atp, status) |
26 |
gezelter |
2204 |
|
27 |
gezelter |
2095 |
use electrostatic_module, ONLY : module_newElectrostaticType => newElectrostaticType |
28 |
gezelter |
2204 |
|
29 |
gezelter |
2095 |
#define __FORTRAN90 |
30 |
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#include "types/AtomTypeProperties.h" |
31 |
gezelter |
2204 |
|
32 |
gezelter |
2095 |
type(AtomTypeProperties), intent(in) :: atp |
33 |
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integer, intent(inout) :: status |
34 |
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|
35 |
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integer :: ident |
36 |
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logical :: is_Electrostatic, is_Charge, is_Dipole |
37 |
chrisfen |
2229 |
logical :: is_SplitDipole, is_Quadrupole, is_Tap |
38 |
gezelter |
2095 |
|
39 |
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ident = atp%ident |
40 |
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is_Electrostatic = ((atp%is_Charge .ne. 0) .or. & |
41 |
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(atp%is_Dipole .ne. 0)) .or. & |
42 |
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(atp%is_Quadrupole .ne. 0) |
43 |
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is_Charge = (atp%is_Charge .ne. 0) |
44 |
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is_Dipole = (atp%is_Dipole .ne. 0) |
45 |
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is_SplitDipole = (atp%is_SplitDipole .ne. 0) |
46 |
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is_Quadrupole = (atp%is_Quadrupole .ne. 0) |
47 |
chrisfen |
2229 |
is_Tap = (atp%is_StickyPower .ne. 0) |
48 |
gezelter |
2204 |
|
49 |
gezelter |
2095 |
call module_newElectrostaticType(ident, is_Charge, is_Dipole, & |
50 |
chrisfen |
2229 |
is_SplitDipole, is_Quadrupole, is_Tap, status) |
51 |
gezelter |
2204 |
|
52 |
gezelter |
2095 |
end subroutine newElectrostaticType |
53 |
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54 |
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subroutine setCharge(ident, charge, status) |
55 |
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|
56 |
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use electrostatic_module, ONLY : module_setCharge => setCharge |
57 |
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58 |
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integer, parameter :: DP = selected_real_kind(15) |
59 |
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integer,intent(inout) :: ident |
60 |
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real(kind=dp),intent(inout) :: charge |
61 |
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integer,intent(inout) :: status |
62 |
gezelter |
2204 |
|
63 |
gezelter |
2095 |
call module_setCharge(ident, charge, status) |
64 |
gezelter |
2204 |
|
65 |
gezelter |
2095 |
end subroutine setCharge |
66 |
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|
67 |
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subroutine setDipoleMoment(ident, dipole_moment, status) |
68 |
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|
69 |
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use electrostatic_module, ONLY : module_setDipoleMoment => setDipoleMoment |
70 |
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71 |
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integer, parameter :: DP = selected_real_kind(15) |
72 |
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integer,intent(inout) :: ident |
73 |
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real(kind=dp),intent(inout) :: dipole_moment |
74 |
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integer,intent(inout) :: status |
75 |
gezelter |
2204 |
|
76 |
gezelter |
2095 |
call module_setDipoleMoment(ident, dipole_moment, status) |
77 |
gezelter |
2204 |
|
78 |
gezelter |
2095 |
end subroutine setDipoleMoment |
79 |
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|
80 |
|
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subroutine setSplitDipoleDistance(ident, split_dipole_distance, status) |
81 |
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|
82 |
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use electrostatic_module, ONLY : module_setSplitDipoleDistance => setSplitDipoleDistance |
83 |
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|
84 |
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integer, parameter :: DP = selected_real_kind(15) |
85 |
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integer,intent(inout) :: ident |
86 |
|
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real(kind=dp),intent(inout) :: split_dipole_distance |
87 |
|
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integer,intent(inout) :: status |
88 |
gezelter |
2204 |
|
89 |
gezelter |
2095 |
call module_setSplitDipoleDistance(ident, split_dipole_distance, status) |
90 |
gezelter |
2204 |
|
91 |
gezelter |
2095 |
end subroutine setSplitDipoleDistance |
92 |
|
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|
93 |
|
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subroutine setQuadrupoleMoments(ident, quadrupole_moments, status) |
94 |
gezelter |
2204 |
|
95 |
gezelter |
2095 |
use electrostatic_module, ONLY : module_setQuadrupoleMoments => setQuadrupoleMoments |
96 |
gezelter |
2204 |
|
97 |
gezelter |
2095 |
integer, parameter :: DP = selected_real_kind(15) |
98 |
|
|
integer,intent(inout) :: ident |
99 |
|
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real(kind=dp),intent(inout),dimension(3) :: quadrupole_moments |
100 |
|
|
integer,intent(inout) :: status |
101 |
gezelter |
2204 |
|
102 |
gezelter |
2095 |
call module_setQuadrupoleMoments(ident, quadrupole_moments, status) |
103 |
gezelter |
2204 |
|
104 |
gezelter |
2095 |
end subroutine setQuadrupoleMoments |
105 |
chuckv |
2189 |
|
106 |
|
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subroutine destroyElectrostaticTypes() |
107 |
chuckv |
2194 |
use electrostatic_module, ONLY: m_destroyElectrostaticTypes =>destroyElectrostaticTypes |
108 |
chuckv |
2189 |
|
109 |
chuckv |
2194 |
call m_destroyElectrostaticTypes() |
110 |
chuckv |
2189 |
|
111 |
|
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end subroutine destroyElectrostaticTypes |