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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 |
1084 |
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endif |
1085 |
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#endif |
1086 |
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|
1087 |
< |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
1088 |
< |
|
1089 |
< |
if (electrostaticSummationMethod == REACTION_FIELD) then |
1090 |
< |
|
1087 |
> |
if (SIM_requires_postpair_calc) then |
1088 |
> |
|
1089 |
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#ifdef IS_MPI |
1090 |
< |
call scatter(rf_Row,rf,plan_atom_row_3d) |
1091 |
< |
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
1092 |
< |
do i = 1,nlocal |
1093 |
< |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
1094 |
< |
end do |
1090 |
> |
call scatter(rf_Row,rf,plan_atom_row_3d) |
1091 |
> |
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
1092 |
> |
do i = 1,nlocal |
1093 |
> |
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 |
< |
do i = 1, nLocal |
1098 |
< |
|
1099 |
< |
rfpot = 0.0_DP |
1097 |
> |
do i = 1, nLocal |
1098 |
> |
|
1099 |
> |
rfpot = 0.0_DP |
1100 |
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#ifdef IS_MPI |
1101 |
< |
me_i = atid_row(i) |
1101 |
> |
me_i = atid_row(i) |
1102 |
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#else |
1103 |
< |
me_i = atid(i) |
1103 |
> |
me_i = atid(i) |
1104 |
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#endif |
1105 |
< |
iHash = InteractionHash(me_i,me_j) |
1105 |
> |
iHash = InteractionHash(me_i,me_j) |
1106 |
> |
|
1107 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1108 |
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|
1109 |
< |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1110 |
< |
|
1111 |
< |
mu_i = getDipoleMoment(me_i) |
1112 |
< |
|
1113 |
< |
!! The reaction field needs to include a self contribution |
1114 |
< |
!! to the field: |
1115 |
< |
call accumulate_self_rf(i, mu_i, eFrame) |
1116 |
< |
!! Get the reaction field contribution to the |
1117 |
< |
!! potential and torques: |
1118 |
< |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
1109 |
> |
mu_i = getDipoleMoment(me_i) |
1110 |
> |
|
1111 |
> |
!! The reaction field needs to include a self contribution |
1112 |
> |
!! to the field: |
1113 |
> |
call accumulate_self_rf(i, mu_i, eFrame) |
1114 |
> |
!! Get the reaction field contribution to the |
1115 |
> |
!! 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 |
< |
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 |
< |
pot(ELECTROSTATIC_POT) = pot(ELECTROSTATIC_POT) + rfpot |
1121 |
< |
|
1120 |
> |
pot(ELECTROSTATIC_POT) = pot(ELECTROSTATIC_POT) + rfpot |
1121 |
> |
|
1122 |
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#endif |
1123 |
< |
endif |
1124 |
< |
enddo |
1127 |
< |
endif |
1123 |
> |
endif |
1124 |
> |
enddo |
1125 |
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endif |
1126 |
< |
|
1130 |
< |
|
1126 |
> |
|
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 |
1482 |
– |
|
1483 |
– |
function FF_RequiresPostpairCalc() result(doesit) |
1484 |
– |
logical :: doesit |
1485 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
1486 |
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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) |