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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 1.61 2005-10-19 19:24:29 chrisfen Exp $, $Date: 2005-10-19 19:24:29 $, $Name: not supported by cvs2svn $, $Revision: 1.61 $ |
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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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module doForces |
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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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!! initialize local variables |
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else |
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#ifdef IS_MPI |
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call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
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< |
do_pot, & |
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< |
eFrame, A, f, t, pot_local, vpair, fpair) |
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> |
do_pot, eFrame, A, f, t, pot_local, vpair, & |
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fpair, d_grp, rgrp) |
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#else |
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call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
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do_pot, & |
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eFrame, A, f, t, pot, vpair, fpair) |
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do_pot, eFrame, A, f, t, pot, vpair, fpair, & |
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d_grp, rgrp) |
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#endif |
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vij = vij + vpair |
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#endif |
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if (SIM_requires_postpair_calc) then |
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|
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#ifdef IS_MPI |
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call scatter(rf_Row,rf,plan_atom_row_3d) |
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call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
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do i = 1,nlocal |
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rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
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end do |
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#endif |
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do i = 1, nLocal |
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rfpot = 0.0_DP |
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#ifdef IS_MPI |
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me_i = atid_row(i) |
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#else |
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do i = 1, nlocal |
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|
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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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#endif |
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iHash = InteractionHash(me_i,me_j) |
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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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mu_i = getDipoleMoment(me_i) |
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|
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!! The reaction field needs to include a self contribution |
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!! to the field: |
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call accumulate_self_rf(i, mu_i, eFrame) |
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!! Get the reaction field contribution to the |
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!! potential and torques: |
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call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
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#ifdef IS_MPI |
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pot_local(ELECTROSTATIC_POT) = pot_local(ELECTROSTATIC_POT) + rfpot |
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call rf_self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), & |
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t, do_pot) |
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#else |
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pot(ELECTROSTATIC_POT) = pot(ELECTROSTATIC_POT) + rfpot |
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call rf_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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enddo |
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endif |
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#ifdef IS_MPI |
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|
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|
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if (do_pot) then |
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pot(1:LR_POT_TYPES) = pot(1:LR_POT_TYPES) & |
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+ pot_local(1:LR_POT_TYPES) |
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!! we assume the c code will do the allreduce to get the total potential |
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!! we could do it right here if we needed to... |
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call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, & |
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mpi_comm_world,mpi_err) |
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endif |
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|
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|
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if (do_stress) then |
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call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
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mpi_comm_world,mpi_err) |
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call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
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mpi_comm_world,mpi_err) |
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endif |
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#else |
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|
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if (do_stress) then |
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tau = tau_Temp |
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virial = virial_Temp |
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endif |
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#endif |
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end subroutine do_force_loop |
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|
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subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
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eFrame, A, f, t, pot, vpair, fpair) |
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eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp) |
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|
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real( kind = dp ) :: vpair, sw |
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real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
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logical, intent(inout) :: do_pot |
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integer, intent(in) :: i, j |
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real ( kind = dp ), intent(inout) :: rijsq |
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real ( kind = dp ) :: r |
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real ( kind = dp ), intent(inout) :: r_grp |
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real ( kind = dp ), intent(inout) :: d(3) |
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real ( kind = dp ), intent(inout) :: d_grp(3) |
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real ( kind = dp ) :: r |
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integer :: me_i, me_j |
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|
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integer :: iHash |
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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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|
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if (electrostaticSummationMethod == REACTION_FIELD) then |
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|
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! CHECK ME (RF needs to know about all electrostatic types) |
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call accumulate_rf(i, j, r, eFrame, sw) |
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call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
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endif |
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|
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endif |
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if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
