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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: doForces.F90,v 1.62 2005-10-23 21:08:02 chrisfen Exp $, $Date: 2005-10-23 21:08:02 $, $Name: not supported by cvs2svn $, $Revision: 1.62 $ |
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!! @version $Id: doForces.F90,v 1.65 2005-11-01 19:24:54 chrisfen Exp $, $Date: 2005-11-01 19:24:54 $, $Name: not supported by cvs2svn $, $Revision: 1.65 $ |
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module doForces |
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integer, intent(out) :: thisStat |
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integer :: my_status, nMatches |
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integer, pointer :: MatchList(:) => null() |
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real(kind=dp) :: rcut, rrf, rt, dielect |
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!! assume things are copacetic, unless they aren't |
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thisStat = 0 |
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integer :: nlist |
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real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij |
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real( kind = DP ) :: sw, dswdr, swderiv, mf |
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+ |
real( kind = DP ) :: rVal |
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real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij |
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real(kind=dp) :: rfpot, mu_i, virial |
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integer :: me_i, me_j, n_in_i, n_in_j |
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integer :: propPack_i, propPack_j |
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integer :: loopStart, loopEnd, loop |
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integer :: iHash |
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integer :: ig |
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integer :: i1 |
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!! initialize local variables |
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inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
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atom2 = groupListCol(jb) |
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< |
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< |
if (skipThisPair(atom1, atom2)) cycle inner |
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> |
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> |
if (skipThisPair(atom1, atom2)) cycle inner |
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> |
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if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
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d_atm(1:3) = d_grp(1:3) |
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ratmsq = rgrpsq |
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! we loop only over the local atoms, so we don't need row and column |
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! lookups for the types |
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> |
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me_i = atid(i) |
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! is the atom electrostatic? See if it would have an |
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! electrostatic interaction with itself |
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iHash = InteractionHash(me_i,me_i) |
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> |
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if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
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#ifdef IS_MPI |
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call rf_self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), & |
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> |
call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), & |
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t, do_pot) |
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#else |
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< |
call rf_self_self(i, eFrame, pot(ELECTROSTATIC_POT), & |
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> |
call self_self(i, eFrame, pot(ELECTROSTATIC_POT), & |
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t, do_pot) |
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#endif |
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endif |
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!!$ if (electrostaticSummationMethod.eq.REACTION_FIELD) then |
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! loop over the excludes to accumulate RF stuff we've |
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! left out of the normal pair loop |
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|
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do i1 = 1, nSkipsForAtom(i) |
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j = skipsForAtom(i, i1) |
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|
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! prevent overcounting of the skips |
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if (i.lt.j) then |
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call get_interatomic_vector(q(:,i), & |
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q(:,j), d_atm, ratmsq) |
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rVal = dsqrt(ratmsq) |
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call get_switch(ratmsq, sw, dswdr, rVal, group_switch, & |
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in_switching_region) |
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#ifdef IS_MPI |
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call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
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vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot) |
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#else |
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call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
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vpair, pot(ELECTROSTATIC_POT), f, t, do_pot) |
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#endif |
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endif |
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enddo |
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!!$ endif |
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enddo |
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endif |
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#endif |
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iHash = InteractionHash(me_i, me_j) |
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< |
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> |
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if ( iand(iHash, LJ_PAIR).ne.0 ) then |
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call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot(VDW_POT), f, do_pot) |
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endif |
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> |
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if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
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call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
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endif |
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< |
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> |
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if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
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call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot(HB_POT), A, f, t, do_pot) |
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endif |
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< |
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> |
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if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
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call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot(HB_POT), A, f, t, do_pot) |
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endif |
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< |
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> |
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if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
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call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot(VDW_POT), A, f, t, do_pot) |
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call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot(VDW_POT), A, f, t, do_pot) |
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endif |
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< |
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> |
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if ( iand(iHash, EAM_PAIR).ne.0 ) then |
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call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot(METALLIC_POT), f, do_pot) |
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endif |
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< |
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> |
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if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
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call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot(VDW_POT), A, f, t, do_pot) |
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endif |
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< |
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> |
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if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
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call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot(VDW_POT), A, f, t, do_pot) |
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endif |
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< |
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| 1245 |
> |
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end subroutine do_pair |
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subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
| 1373 |
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pot_Col = 0.0_dp |
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pot_Temp = 0.0_dp |
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|
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– |
rf_Row = 0.0_dp |
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– |
rf_Col = 0.0_dp |
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– |
rf_Temp = 0.0_dp |
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– |
|
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#endif |
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if (FF_uses_EAM .and. SIM_uses_EAM) then |
