| 1 |
gezelter |
2301 |
subroutine setElectrostaticSummationMethod(the_ESM) |
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use electrostatic_module, ONLY : module_setESM => setElectrostaticSummationMethod |
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integer,intent(inout) :: the_ESM |
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call module_setESM(the_ESM) |
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end subroutine setElectrostaticSummationMethod |
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subroutine setElectrostaticCutoffRadius(the_rcut) |
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use electrostatic_module, ONLY : module_setECR => setElectrostaticCutoffRadius |
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real(kind=dp), intent(inout) :: the_rcut |
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call module_setECR(the_rcut) |
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end subroutine setElectrostaticCutoffRadius |
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subroutine setDampedWolfAlpha(the_alpha) |
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use electrostatic_module, ONLY : module_setDWA => setDampedWolfAlpha |
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integer,intent(inout) :: the_alpha |
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call module_setDWA(the_alpha) |
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end subroutine setDampedWolfAlpha |
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subroutine setReactionFieldDielectric(the_dielectric) |
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use electrostatic_module, ONLY : module_setRFD => setReactionFieldDielectric |
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integer,intent(inout) :: the_dielectric |
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call module_setRFD(the_dielectric) |
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end subroutine setReactionFieldDielectric |
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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 |
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#include "types/AtomTypeProperties.h" |
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gezelter |
2204 |
|
| 32 |
gezelter |
2095 |
type(AtomTypeProperties), intent(in) :: atp |
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integer, intent(inout) :: status |
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| 35 |
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integer :: ident |
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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 |
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is_Electrostatic = ((atp%is_Charge .ne. 0) .or. & |
| 41 |
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(atp%is_Dipole .ne. 0)) .or. & |
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(atp%is_Quadrupole .ne. 0) |
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is_Charge = (atp%is_Charge .ne. 0) |
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is_Dipole = (atp%is_Dipole .ne. 0) |
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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) |
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use electrostatic_module, ONLY : module_setCharge => setCharge |
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| 58 |
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integer, parameter :: DP = selected_real_kind(15) |
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integer,intent(inout) :: ident |
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real(kind=dp),intent(inout) :: charge |
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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 |
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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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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) |
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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 |
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integer,intent(inout) :: ident |
| 99 |
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real(kind=dp),intent(inout),dimension(3) :: quadrupole_moments |
| 100 |
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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 |
