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gezelter |
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subroutine newElectrostaticType(atp, status) |
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use electrostatic_module, ONLY : module_newElectrostaticType => newElectrostaticType |
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#define __FORTRAN90 |
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#include "types/AtomTypeProperties.h" |
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type(AtomTypeProperties), intent(in) :: atp |
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integer, intent(inout) :: status |
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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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ident = atp%ident |
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is_Electrostatic = ((atp%is_Charge .ne. 0) .or. & |
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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) |
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is_Quadrupole = (atp%is_Quadrupole .ne. 0) |
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call module_newElectrostaticType(ident, is_Charge, is_Dipole, & |
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is_SplitDipole, is_Quadrupole, status) |
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end subroutine newElectrostaticType |
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subroutine setCharge(ident, charge, status) |
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use electrostatic_module, ONLY : module_setCharge => setCharge |
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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 |
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call module_setCharge(ident, charge, status) |
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end subroutine setCharge |
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subroutine setDipoleMoment(ident, dipole_moment, status) |
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use electrostatic_module, ONLY : module_setDipoleMoment => setDipoleMoment |
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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) :: dipole_moment |
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integer,intent(inout) :: status |
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call module_setDipoleMoment(ident, dipole_moment, status) |
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end subroutine setDipoleMoment |
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subroutine setSplitDipoleDistance(ident, split_dipole_distance, status) |
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use electrostatic_module, ONLY : module_setSplitDipoleDistance => setSplitDipoleDistance |
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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) :: split_dipole_distance |
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integer,intent(inout) :: status |
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call module_setSplitDipoleDistance(ident, split_dipole_distance, status) |
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end subroutine setSplitDipoleDistance |
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subroutine setQuadrupoleMoments(ident, quadrupole_moments, status) |
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use electrostatic_module, ONLY : module_setQuadrupoleMoments => setQuadrupoleMoments |
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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),dimension(3) :: quadrupole_moments |
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integer,intent(inout) :: status |
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call module_setQuadrupoleMoments(ident, quadrupole_moments, status) |
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end subroutine setQuadrupoleMoments |
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chuckv |
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subroutine destroyElectrostaticTypes() |
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use electrostatic_module, ONLY: module_destroyElectrostaticTypes =>destroyElectrostaticTypes |
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call module_destroyElectrostaticTypes() |
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end subroutine destroyElectrostaticTypes |
