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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 1.59 2005-10-17 19:12:34 gezelter Exp $, $Date: 2005-10-17 19:12:34 $, $Name: not supported by cvs2svn $, $Revision: 1.59 $ |
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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 |
58 |
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use lj |
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use sticky |
60 |
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use electrostatic_module |
61 |
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use reaction_field_module |
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use gayberne |
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use shapes |
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use vector_class |
680 |
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|
681 |
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haveSaneForceField = .true. |
682 |
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|
684 |
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!! check to make sure the reaction field setting makes sense |
685 |
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|
686 |
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if (FF_uses_Dipoles) then |
687 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) then |
688 |
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dielect = getDielect() |
689 |
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call initialize_rf(dielect) |
690 |
– |
endif |
691 |
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else |
692 |
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if (electrostaticSummationMethod == REACTION_FIELD) then |
693 |
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write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
694 |
– |
thisStat = -1 |
695 |
– |
haveSaneForceField = .false. |
696 |
– |
return |
697 |
– |
endif |
698 |
– |
endif |
699 |
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|
683 |
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if (FF_uses_EAM) then |
684 |
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call init_EAM_FF(my_status) |
685 |
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if (my_status /= 0) then |
1084 |
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endif |
1085 |
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#endif |
1086 |
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1087 |
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if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
1088 |
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1089 |
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if (electrostaticSummationMethod == REACTION_FIELD) then |
1090 |
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1091 |
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#ifdef IS_MPI |
1092 |
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call scatter(rf_Row,rf,plan_atom_row_3d) |
1093 |
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call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
1094 |
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do i = 1,nlocal |
1112 |
< |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
1113 |
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end do |
1087 |
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if (SIM_requires_postpair_calc) then |
1088 |
> |
|
1089 |
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#ifdef IS_MPI |
1090 |
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call scatter(rf_Row,rf,plan_atom_row_3d) |
1091 |
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call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
1092 |
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do i = 1,nlocal |
1093 |
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rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
1094 |
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end do |
1095 |
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#endif |
1096 |
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1097 |
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do i = 1, nLocal |
1098 |
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1099 |
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rfpot = 0.0_DP |
1097 |
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do i = 1, nLocal |
1098 |
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1099 |
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rfpot = 0.0_DP |
1100 |
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#ifdef IS_MPI |
1101 |
< |
me_i = atid_row(i) |
1101 |
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me_i = atid_row(i) |
1102 |
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#else |
1103 |
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me_i = atid(i) |
1103 |
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me_i = atid(i) |
1104 |
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#endif |
1105 |
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iHash = InteractionHash(me_i,me_j) |
1105 |
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iHash = InteractionHash(me_i,me_j) |
1106 |
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1107 |
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if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1108 |
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1109 |
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if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1110 |
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1111 |
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mu_i = getDipoleMoment(me_i) |
1112 |
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1113 |
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!! The reaction field needs to include a self contribution |
1114 |
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!! to the field: |
1115 |
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call accumulate_self_rf(i, mu_i, eFrame) |
1116 |
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!! Get the reaction field contribution to the |
1134 |
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!! potential and torques: |
1135 |
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call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
1109 |
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mu_i = getDipoleMoment(me_i) |
1110 |
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|
1111 |
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!! The reaction field needs to include a self contribution |
1112 |
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!! to the field: |
1113 |
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call accumulate_self_rf(i, mu_i, eFrame) |
1114 |
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!! Get the reaction field contribution to the |
1115 |
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!! potential and torques: |
1116 |
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call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
1117 |
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#ifdef IS_MPI |
1118 |
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pot_local(ELECTROSTATIC_POT) = pot_local(ELECTROSTATIC_POT) + rfpot |
1118 |
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pot_local(ELECTROSTATIC_POT) = pot_local(ELECTROSTATIC_POT) + rfpot |
1119 |
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#else |
1120 |
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pot(ELECTROSTATIC_POT) = pot(ELECTROSTATIC_POT) + rfpot |
1121 |
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1120 |
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pot(ELECTROSTATIC_POT) = pot(ELECTROSTATIC_POT) + rfpot |
1121 |
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1122 |
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#endif |
1123 |
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endif |
1124 |
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enddo |
1144 |
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endif |
1123 |
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endif |
1124 |
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enddo |
1125 |
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endif |
1126 |
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1147 |
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1126 |
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1127 |
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#ifdef IS_MPI |
1128 |
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1129 |
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if (do_pot) then |
1475 |
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logical :: doesit |
1476 |
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doesit = FF_uses_EAM |
1477 |
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end function FF_RequiresPrepairCalc |
1499 |
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|
1500 |
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function FF_RequiresPostpairCalc() result(doesit) |
1501 |
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logical :: doesit |
1502 |
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if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
1503 |
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end function FF_RequiresPostpairCalc |
1478 |
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1479 |
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#ifdef PROFILE |
1480 |
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function getforcetime() result(totalforcetime) |