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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 1.60 2005-10-18 15:01:42 chrisfen Exp $, $Date: 2005-10-18 15:01:42 $, $Name: not supported by cvs2svn $, $Revision: 1.60 $ |
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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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endif |
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#endif |
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| 1087 |
< |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
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< |
|
| 1089 |
< |
if (electrostaticSummationMethod == REACTION_FIELD) then |
| 1090 |
< |
|
| 1087 |
> |
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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> |
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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< |
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< |
rfpot = 0.0_DP |
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> |
do i = 1, nLocal |
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> |
|
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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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> |
me_i = atid_row(i) |
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#else |
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< |
me_i = atid(i) |
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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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> |
iHash = InteractionHash(me_i,me_j) |
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|
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if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
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|
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if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
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|
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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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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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> |
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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< |
|
| 1120 |
> |
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 |
| 1123 |
> |
endif |
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> |
enddo |
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endif |
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< |
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| 1130 |
< |
|
| 1126 |
> |
|
| 1127 |
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#ifdef IS_MPI |
| 1128 |
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|
| 1129 |
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if (do_pot) then |
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logical :: doesit |
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doesit = FF_uses_EAM |
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end function FF_RequiresPrepairCalc |
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|
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function FF_RequiresPostpairCalc() result(doesit) |
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– |
logical :: doesit |
| 1485 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
| 1486 |
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end function FF_RequiresPostpairCalc |
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#ifdef PROFILE |
| 1480 |
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function getforcetime() result(totalforcetime) |
