431 |
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432 |
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433 |
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!! Calculates rho_r |
434 |
< |
subroutine calc_sc_prepair_rho(atom1,atom2,d,r,rijsq) |
434 |
> |
subroutine calc_sc_prepair_rho(atom1,atom2,d,r,rijsq, rcut) |
435 |
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integer :: atom1,atom2 |
436 |
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real(kind = dp), dimension(3) :: d |
437 |
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real(kind = dp), intent(inout) :: r |
438 |
< |
real(kind = dp), intent(inout) :: rijsq |
438 |
> |
real(kind = dp), intent(inout) :: rijsq, rcut |
439 |
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! value of electron density rho do to atom i at atom j |
440 |
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real(kind = dp) :: rho_i_at_j |
441 |
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! value of electron density rho do to atom j at atom i |
550 |
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551 |
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552 |
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!! Does Sutton-Chen pairwise Force calculation. |
553 |
< |
subroutine do_sc_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
553 |
> |
subroutine do_sc_pair(atom1, atom2, d, rij, r2, rcut, sw, vpair, fpair, & |
554 |
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pot, f, do_pot) |
555 |
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!Arguments |
556 |
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integer, intent(in) :: atom1, atom2 |
557 |
< |
real( kind = dp ), intent(in) :: rij, r2 |
557 |
> |
real( kind = dp ), intent(in) :: rij, r2, rcut |
558 |
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real( kind = dp ) :: pot, sw, vpair |
559 |
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real( kind = dp ), dimension(3,nLocal) :: f |
560 |
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real( kind = dp ), intent(in), dimension(3) :: d |