| 50 |
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!! @author Matthew Meineke |
| 51 |
|
!! @author Christopher Fennell |
| 52 |
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!! @author J. Daniel Gezelter |
| 53 |
< |
!! @version $Id: sticky.F90,v 1.12 2005-05-18 19:06:22 chrisfen Exp $, $Date: 2005-05-18 19:06:22 $, $Name: not supported by cvs2svn $, $Revision: 1.12 $ |
| 53 |
> |
!! @version $Id: sticky.F90,v 1.14 2005-08-26 21:30:41 chrisfen Exp $, $Date: 2005-08-26 21:30:41 $, $Name: not supported by cvs2svn $, $Revision: 1.14 $ |
| 54 |
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|
| 55 |
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module sticky |
| 56 |
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|
| 71 |
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public :: do_sticky_pair |
| 72 |
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public :: destroyStickyTypes |
| 73 |
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public :: do_sticky_power_pair |
| 74 |
+ |
public :: getStickyCut |
| 75 |
+ |
public :: getStickyPowerCut |
| 76 |
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|
| 75 |
– |
|
| 77 |
|
type :: StickyList |
| 78 |
|
integer :: c_ident |
| 79 |
|
real( kind = dp ) :: w0 = 0.0_dp |
| 148 |
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|
| 149 |
|
return |
| 150 |
|
end subroutine newStickyType |
| 151 |
+ |
|
| 152 |
+ |
function getStickyCut(atomID) result(cutValue) |
| 153 |
+ |
integer, intent(in) :: atomID |
| 154 |
+ |
real(kind=dp) :: cutValue |
| 155 |
+ |
|
| 156 |
+ |
cutValue = StickyMap(atomID)%rbig |
| 157 |
+ |
end function getStickyCut |
| 158 |
+ |
|
| 159 |
+ |
function getStickyPowerCut(atomID) result(cutValue) |
| 160 |
+ |
integer, intent(in) :: atomID |
| 161 |
+ |
real(kind=dp) :: cutValue |
| 162 |
|
|
| 163 |
+ |
cutValue = StickyMap(atomID)%rbig |
| 164 |
+ |
end function getStickyPowerCut |
| 165 |
+ |
|
| 166 |
|
subroutine do_sticky_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 167 |
|
pot, A, f, t, do_pot) |
| 168 |
|
|
| 527 |
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if(allocated(StickyMap)) deallocate(StickyMap) |
| 528 |
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end subroutine destroyStickyTypes |
| 529 |
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|
| 530 |
< |
subroutine do_sticky_power_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 531 |
< |
pot, A, f, t, do_pot, ebalance) |
| 530 |
> |
subroutine do_sticky_power_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 531 |
> |
pot, A, f, t, do_pot) |
| 532 |
|
!! We assume that the rotation matrices have already been calculated |
| 533 |
|
!! and placed in the A array. |
| 534 |
< |
|
| 534 |
> |
|
| 535 |
|
!! i and j are pointers to the two SSD atoms |
| 536 |
< |
|
| 536 |
> |
|
| 537 |
|
integer, intent(in) :: atom1, atom2 |
| 538 |
|
real (kind=dp), intent(inout) :: rij, r2 |
| 539 |
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real (kind=dp), dimension(3), intent(in) :: d |
| 542 |
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real (kind=dp), dimension(9,nLocal) :: A |
| 543 |
|
real (kind=dp), dimension(3,nLocal) :: f |
| 544 |
|
real (kind=dp), dimension(3,nLocal) :: t |
| 530 |
– |
real (kind=dp), intent(in) :: ebalance |
| 545 |
|
logical, intent(in) :: do_pot |
| 546 |
|
|
| 547 |
|
real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
| 548 |
|
real (kind=dp) :: xihat, yihat, zihat, xjhat, yjhat, zjhat |
| 549 |
|
real (kind=dp) :: rI, rI2, rI3, rI4, rI5, rI6, rI7, s, sp, dsdr, dspdr |
| 550 |
< |
real (kind=dp) :: wi, wj, w, wi2, wj2 |
| 550 |
> |
real (kind=dp) :: wi, wj, w, wi2, wj2, eScale, v0scale |
| 551 |
|
real (kind=dp) :: dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz |
| 552 |
|
real (kind=dp) :: dwidux, dwiduy, dwiduz, dwjdux, dwjduy, dwjduz |
| 553 |
|
real (kind=dp) :: drdx, drdy, drdz |
| 665 |
|
|
| 666 |
|
call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
| 667 |
|
|
| 668 |
< |
frac1 = 1.5d0 |
| 669 |
< |
frac2 = 0.5d0 |
| 668 |
> |
frac1 = 0.25d0 |
| 669 |
> |
frac2 = 0.75d0 |
| 670 |
|
|
| 671 |
|
wi = 2.0d0*(xi2-yi2)*zi*rI3 |
| 672 |
|
wj = 2.0d0*(xj2-yj2)*zj*rI3 |
| 674 |
|
wi2 = wi*wi |
| 675 |
|
wj2 = wj*wj |
| 676 |
|
|
| 677 |
< |
w = frac1*wi*wi2 + frac2*wi + frac1*wj*wj2 + frac2*wj |
| 677 |
> |
w = frac1*wi*wi2 + frac2*wi + frac1*wj*wj2 + frac2*wj + v0p |
| 678 |
|
|
| 679 |
< |
vpair = vpair + 0.5d0*(v0*s*w) + ebalance |
| 679 |
> |
vpair = vpair + 0.5d0*(v0*s*w) |
| 680 |
|
|
| 681 |
|
if (do_pot) then |
| 682 |
|
#ifdef IS_MPI |
| 683 |
|
pot_row(atom1) = pot_row(atom1) + 0.25d0*(v0*s*w)*sw |
| 684 |
|
pot_col(atom2) = pot_col(atom2) + 0.25d0*(v0*s*w)*sw |
| 685 |
|
#else |
| 686 |
< |
pot = pot + 0.5d0*(v0*s*w)*sw + ebalance |
| 686 |
> |
pot = pot + 0.5d0*(v0*s*w)*sw |
| 687 |
|
#endif |
| 688 |
|
endif |
| 689 |
|
|
| 819 |
|
|
| 820 |
|
! now assemble these with the radial-only terms: |
| 821 |
|
|
| 822 |
< |
fxradial = 0.5d0*(v0*dsdr*w*drdx + fxii + fxji + ebalance*xihat) |
| 823 |
< |
fyradial = 0.5d0*(v0*dsdr*w*drdy + fyii + fyji + ebalance*yihat) |
| 824 |
< |
fzradial = 0.5d0*(v0*dsdr*w*drdz + fzii + fzji + ebalance*zihat) |
| 822 |
> |
fxradial = 0.5d0*(v0*dsdr*w*drdx + fxii + fxji) |
| 823 |
> |
fyradial = 0.5d0*(v0*dsdr*w*drdy + fyii + fyji) |
| 824 |
> |
fzradial = 0.5d0*(v0*dsdr*w*drdz + fzii + fzji) |
| 825 |
|
|
| 826 |
|
#ifdef IS_MPI |
| 827 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
