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gezelter |
1948 |
!! Interfaces for C programs to module.... |
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gezelter |
2461 |
subroutine initFortranFF(thisStat) |
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gezelter |
1948 |
use doForces, ONLY: init_FF |
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chrisfen |
2295 |
use definitions, ONLY : dp |
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gezelter |
2280 |
integer, intent(out) :: thisStat |
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gezelter |
2461 |
call init_FF(thisStat) |
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gezelter |
2204 |
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gezelter |
1948 |
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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gezelter |
2204 |
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gezelter |
1948 |
use definitions, ONLY: dp |
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use simulation |
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use doForces, ONLY: do_force_loop |
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chuckv |
2358 |
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#define __FORTRAN90 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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gezelter |
1948 |
!! 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, nGroups) :: q_group |
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!! Rotation Matrix for each long range particle in simulation. |
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real( kind = dp), dimension(9, nLocal) :: A |
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!! Unit vectors for dipoles (lab frame) |
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real( kind = dp ), dimension(9,nLocal) :: eFrame |
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!! Force array provided by C, dimensioned by getNlocal |
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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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gezelter |
2204 |
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| 36 |
gezelter |
1948 |
!! Stress Tensor |
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real( kind = dp), dimension(9) :: tau |
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gezelter |
2361 |
real ( kind = dp ),dimension(LR_POT_TYPES) :: pot |
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gezelter |
1948 |
logical ( kind = 2) :: do_pot_c, do_stress_c |
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integer :: error |
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gezelter |
2204 |
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gezelter |
1948 |
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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gezelter |
2204 |
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| 45 |
gezelter |
1948 |
end subroutine doForceloop |
| 46 |
gezelter |
2285 |
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| 47 |
chrisfen |
2917 |
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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gezelter |
2508 |
subroutine setFortranElectrostaticMethod(electrostaticMethod) |
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gezelter |
2461 |
use doForces, ONLY : setElectrostaticMethod |
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integer, intent(in) :: electrostaticMethod |
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call setElectrostaticMethod(electrostaticMethod) |
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gezelter |
2508 |
end subroutine setFortranElectrostaticMethod |
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gezelter |
2461 |
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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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| 95 |
chrisfen |
3129 |
subroutine notifyFortranCutoffs(this_rcut, this_rsw, this_sp, this_sf) |
| 96 |
gezelter |
2461 |
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 |
| 100 |
chrisfen |
3129 |
logical, intent(in) :: this_sp, this_sf |
| 101 |
gezelter |
2461 |
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| 102 |
chrisfen |
3129 |
call setCutoffs(this_rcut, this_rsw, this_sp, this_sf) |
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gezelter |
2461 |
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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 |
