| 1 |
gezelter |
264 |
!! Interfaces for C programs to module.... |
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| 3 |
gezelter |
762 |
subroutine initFortranFF(thisStat) |
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gezelter |
264 |
use doForces, ONLY: init_FF |
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chrisfen |
596 |
use definitions, ONLY : dp |
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| 7 |
gezelter |
581 |
integer, intent(out) :: thisStat |
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chuckv |
1671 |
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gezelter |
762 |
call init_FF(thisStat) |
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gezelter |
507 |
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gezelter |
264 |
end subroutine initFortranFF |
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chuckv |
1671 |
subroutine doForceloop(q,vel,q_group, A, eFrame, f, t, tau, S, pot, particle_pot, & |
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gezelter |
1464 |
error) |
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chuckv |
1671 |
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gezelter |
264 |
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 |
1671 |
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chuckv |
659 |
#define __FORTRAN90 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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gezelter |
264 |
!! Position array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3, nLocal) :: q |
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chuckv |
1671 |
!! Velocity array needed for calculation of heat flux |
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real ( kind = dp ), dimension(3, nlocal) :: vel |
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gezelter |
264 |
!! 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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chuckv |
1671 |
real( kind = dp), dimension(9, nLocal) :: A |
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gezelter |
264 |
!! 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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chuckv |
1671 |
real( kind = dp ), dimension(3,nLocal) :: t |
| 37 |
gezelter |
507 |
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gezelter |
264 |
!! Stress Tensor |
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chuckv |
1671 |
real( kind = dp), dimension(9) :: tau |
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!! Heat flux component S |
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real( kind = dp), dimension(3) :: S |
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gezelter |
662 |
real ( kind = dp ),dimension(LR_POT_TYPES) :: pot |
| 44 |
chuckv |
1245 |
real( kind = dp ), dimension(nLocal) :: particle_pot |
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gezelter |
264 |
integer :: error |
| 46 |
gezelter |
507 |
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| 47 |
chuckv |
1671 |
call do_force_loop(q, vel, q_group, A, eFrame, f, t, tau, S, pot, particle_pot, & |
| 48 |
gezelter |
1464 |
error) |
| 49 |
chuckv |
1671 |
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| 50 |
gezelter |
264 |
end subroutine doForceloop |
| 51 |
gezelter |
586 |
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| 52 |
chrisfen |
998 |
subroutine getAccumulatedBoxDipole( box_dipole ) |
| 53 |
chuckv |
1671 |
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| 54 |
chrisfen |
998 |
use definitions, ONLY: dp |
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use doForces, ONLY: getBoxDipole |
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chuckv |
1671 |
!! simulation box dipole moment |
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chrisfen |
998 |
real ( kind = dp ), dimension(3) :: box_dipole |
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chuckv |
1671 |
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| 60 |
chrisfen |
998 |
call getBoxDipole( box_dipole ) |
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chuckv |
1671 |
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| 62 |
chrisfen |
998 |
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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chuckv |
1671 |
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| 70 |
chrisfen |
998 |
end subroutine setAccumulateBoxDipole |
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gezelter |
809 |
subroutine setFortranElectrostaticMethod(electrostaticMethod) |
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gezelter |
762 |
use doForces, ONLY : setElectrostaticMethod |
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integer, intent(in) :: electrostaticMethod |
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call setElectrostaticMethod(electrostaticMethod) |
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gezelter |
809 |
end subroutine setFortranElectrostaticMethod |
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gezelter |
762 |
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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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| 90 |
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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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| 100 |
chrisfen |
1129 |
subroutine notifyFortranCutoffs(this_rcut, this_rsw, this_sp, this_sf) |
| 101 |
gezelter |
762 |
use doForces, ONLY : setCutoffs |
| 102 |
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use definitions, ONLY : dp |
| 103 |
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| 104 |
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real(kind=dp), intent(in) :: this_rcut, this_rsw |
| 105 |
gezelter |
1386 |
integer, intent(in) :: this_sp, this_sf |
| 106 |
gezelter |
762 |
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| 107 |
chrisfen |
1129 |
call setCutoffs(this_rcut, this_rsw, this_sp, this_sf) |
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gezelter |
762 |
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end subroutine notifyFortranCutoffs |
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| 111 |
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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 |
