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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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|
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subroutine setElectrostaticCutoffRadius(the_rcut) |
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use electrostatic_module, ONLY : module_setECR => setElectrostaticCutoffRadius |
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use definitions, ONLY : dp |
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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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|
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subroutine setDampedWolfAlpha(the_alpha) |
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use electrostatic_module, ONLY : module_setDWA => setDampedWolfAlpha |
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use definitions, ONLY : dp |
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real(kind=dp),intent(inout) :: the_alpha |
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call module_setDWA(the_alpha) |
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end subroutine setDampedWolfAlpha |
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|
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subroutine setReactionFieldDielectric(the_dielectric) |
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use electrostatic_module, ONLY : module_setRFD => setReactionFieldDielectric |
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use definitions, ONLY : dp |
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real(kind=dp),intent(inout) :: the_dielectric |
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call module_setRFD(the_dielectric) |
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end subroutine setReactionFieldDielectric |
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|
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subroutine newElectrostaticType(atp, status) |
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use electrostatic_module, ONLY : module_newElectrostaticType => newElectrostaticType |
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| 31 |
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| 32 |
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#define __FORTRAN90 |
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#include "types/AtomTypeProperties.h" |
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| 34 |
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type(AtomTypeProperties), intent(in) :: atp |
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integer, intent(inout) :: status |
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|
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integer :: ident |
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logical :: is_Electrostatic, is_Charge, is_Dipole |
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logical :: is_SplitDipole, is_Quadrupole |
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logical :: is_SplitDipole, is_Quadrupole, is_Tap |
| 41 |
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|
| 42 |
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ident = atp%ident |
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is_Electrostatic = ((atp%is_Charge .ne. 0) .or. & |
| 47 |
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is_Dipole = (atp%is_Dipole .ne. 0) |
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is_SplitDipole = (atp%is_SplitDipole .ne. 0) |
| 49 |
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is_Quadrupole = (atp%is_Quadrupole .ne. 0) |
| 50 |
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|
| 50 |
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is_Tap = (atp%is_StickyPower .ne. 0) |
| 51 |
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|
| 52 |
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call module_newElectrostaticType(ident, is_Charge, is_Dipole, & |
| 53 |
< |
is_SplitDipole, is_Quadrupole, status) |
| 54 |
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|
| 53 |
> |
is_SplitDipole, is_Quadrupole, is_Tap, status) |
| 54 |
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|
| 55 |
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end subroutine newElectrostaticType |
| 56 |
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|
| 57 |
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subroutine setCharge(ident, charge, status) |
| 62 |
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integer,intent(inout) :: ident |
| 63 |
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real(kind=dp),intent(inout) :: charge |
| 64 |
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integer,intent(inout) :: status |
| 65 |
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| 65 |
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| 66 |
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call module_setCharge(ident, charge, status) |
| 67 |
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| 67 |
> |
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| 68 |
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end subroutine setCharge |
| 69 |
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|
| 70 |
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subroutine setDipoleMoment(ident, dipole_moment, status) |
| 75 |
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integer,intent(inout) :: ident |
| 76 |
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real(kind=dp),intent(inout) :: dipole_moment |
| 77 |
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integer,intent(inout) :: status |
| 78 |
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| 78 |
> |
|
| 79 |
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call module_setDipoleMoment(ident, dipole_moment, status) |
| 80 |
< |
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| 80 |
> |
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| 81 |
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end subroutine setDipoleMoment |
| 82 |
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| 83 |
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subroutine setSplitDipoleDistance(ident, split_dipole_distance, status) |
| 88 |
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integer,intent(inout) :: ident |
| 89 |
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real(kind=dp),intent(inout) :: split_dipole_distance |
| 90 |
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integer,intent(inout) :: status |
| 91 |
< |
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| 91 |
> |
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| 92 |
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call module_setSplitDipoleDistance(ident, split_dipole_distance, status) |
| 93 |
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| 93 |
> |
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| 94 |
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end subroutine setSplitDipoleDistance |
| 95 |
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| 96 |
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subroutine setQuadrupoleMoments(ident, quadrupole_moments, status) |
| 97 |
< |
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| 97 |
> |
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| 98 |
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use electrostatic_module, ONLY : module_setQuadrupoleMoments => setQuadrupoleMoments |
| 99 |
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| 99 |
> |
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| 100 |
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integer, parameter :: DP = selected_real_kind(15) |
| 101 |
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integer,intent(inout) :: ident |
| 102 |
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real(kind=dp),intent(inout),dimension(3) :: quadrupole_moments |
| 103 |
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integer,intent(inout) :: status |
| 104 |
< |
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| 104 |
> |
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| 105 |
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call module_setQuadrupoleMoments(ident, quadrupole_moments, status) |
| 106 |
< |
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| 106 |
> |
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| 107 |
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end subroutine setQuadrupoleMoments |
| 108 |
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|
| 109 |
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subroutine destroyElectrostaticTypes() |
