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!! Interfaces for C programs to module.... |
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subroutine initFortranFF(use_RF_c, thisStat) |
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subroutine initFortranFF(thisStat) |
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use doForces, ONLY: init_FF |
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logical, intent(in) :: use_RF_c |
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use definitions, ONLY : dp |
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integer, intent(out) :: thisStat |
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integer, intent(out) :: thisStat |
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call init_FF(use_RF_c, thisStat) |
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call init_FF(thisStat) |
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end subroutine initFortranFF |
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subroutine doForceloop(q, q_group, A, eFrame, f, t, tau, pot, & |
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do_pot_c, do_stress_c, error) |
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use definitions, ONLY: dp |
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use simulation |
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use doForces, ONLY: do_force_loop |
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#define __FORTRAN90 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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!! Position array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3, nLocal) :: q |
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!! molecular center-of-mass position array |
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real ( kind = dp ), dimension(3,nLocal) :: f |
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!! Torsion array provided by C, dimensioned by getNlocal |
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real( kind = dp ), dimension(3,nLocal) :: t |
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!! Stress Tensor |
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real( kind = dp), dimension(9) :: tau |
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real ( kind = dp ) :: pot |
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real ( kind = dp ),dimension(LR_POT_TYPES) :: pot |
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logical ( kind = 2) :: do_pot_c, do_stress_c |
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integer :: error |
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call do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
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do_pot_c, do_stress_c, error) |
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end subroutine doForceloop |
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subroutine getAccumulatedBoxDipole( box_dipole ) |
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use definitions, ONLY: dp |
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use doForces, ONLY: getBoxDipole |
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!! simulation box dipole moment |
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real ( kind = dp ), dimension(3) :: box_dipole |
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call getBoxDipole( box_dipole ) |
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end subroutine getAccumulatedBoxDipole |
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subroutine setAccumulateBoxDipole() |
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use doForces, ONLY: setBoxDipole |
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call setBoxDipole() |
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end subroutine setAccumulateBoxDipole |
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subroutine setFortranElectrostaticMethod(electrostaticMethod) |
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use doForces, ONLY : setElectrostaticMethod |
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integer, intent(in) :: electrostaticMethod |
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call setElectrostaticMethod(electrostaticMethod) |
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end subroutine setFortranElectrostaticMethod |
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subroutine notifyFortranCutoffPolicy(cutPolicy) |
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use doForces, ONLY : setCutoffPolicy |
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integer, intent(in) :: cutPolicy |
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call setCutoffPolicy( cutPolicy ) |
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end subroutine notifyFortranCutoffPolicy |
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subroutine notifyFortranSkinThickness(this_skin) |
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use doForces, ONLY : setSkinThickness |
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use definitions, ONLY : dp |
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real(kind=dp), intent(in) :: this_skin |
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call setSkinThickness( this_skin ) |
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end subroutine notifyFortranSkinThickness |
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subroutine notifyFortranCutoffs(this_rcut, this_rsw, this_sp, this_sf) |
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use doForces, ONLY : setCutoffs |
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use definitions, ONLY : dp |
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real(kind=dp), intent(in) :: this_rcut, this_rsw |
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logical, intent(in) :: this_sp, this_sf |
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call setCutoffs(this_rcut, this_rsw, this_sp, this_sf) |
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end subroutine notifyFortranCutoffs |
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subroutine notifyFortranYouAreOnYourOwn() |
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use doForces, ONLY : cWasLame |
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call cWasLame() |
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end subroutine notifyFortranYouAreOnYourOwn |
