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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 1.58 2005-10-14 15:44:37 kdaily Exp $, $Date: 2005-10-14 15:44:37 $, $Name: not supported by cvs2svn $, $Revision: 1.58 $ |
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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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module doForces |
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use lj |
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use sticky |
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use electrostatic_module |
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< |
use reaction_field_module |
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< |
use gb_pair |
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use gayberne |
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use shapes |
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use vector_class |
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use eam |
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haveSaneForceField = .true. |
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| 684 |
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!! check to make sure the reaction field setting makes sense |
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|
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if (FF_uses_Dipoles) then |
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if (electrostaticSummationMethod == REACTION_FIELD) then |
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dielect = getDielect() |
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call initialize_rf(dielect) |
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endif |
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else |
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if (electrostaticSummationMethod == REACTION_FIELD) then |
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write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
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thisStat = -1 |
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haveSaneForceField = .false. |
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return |
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endif |
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endif |
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if (FF_uses_EAM) then |
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call init_EAM_FF(my_status) |
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if (my_status /= 0) then |
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haveSaneForceField = .false. |
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return |
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end if |
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endif |
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if (FF_uses_GayBerne) then |
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call check_gb_pair_FF(my_status) |
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if (my_status .ne. 0) then |
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thisStat = -1 |
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haveSaneForceField = .false. |
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return |
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endif |
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endif |
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if (.not. haveNeighborList) then |
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endif |
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#endif |
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if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
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if (electrostaticSummationMethod == REACTION_FIELD) then |
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if (SIM_requires_postpair_calc) then |
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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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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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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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me_i = atid(i) |
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#endif |
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iHash = InteractionHash(me_i,me_j) |
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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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!! 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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me_i = atid_row(i) |
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#else |
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pot(ELECTROSTATIC_POT) = pot(ELECTROSTATIC_POT) + rfpot |
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me_i = atid(i) |
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#endif |
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endif |
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enddo |
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endif |
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iHash = InteractionHash(me_i,me_j) |
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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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!! 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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#else |
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pot(ELECTROSTATIC_POT) = pot(ELECTROSTATIC_POT) + rfpot |
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|
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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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if (do_pot) then |
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doesit = FF_uses_EAM |
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end function FF_RequiresPrepairCalc |
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function FF_RequiresPostpairCalc() result(doesit) |
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logical :: doesit |
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if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
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end function FF_RequiresPostpairCalc |
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#ifdef PROFILE |
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function getforcetime() result(totalforcetime) |
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real(kind=dp) :: totalforcetime |
