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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 1.55 2005-10-12 19:55:26 chuckv Exp $, $Date: 2005-10-12 19:55:26 $, $Name: not supported by cvs2svn $, $Revision: 1.55 $ |
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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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module doForces |
58 |
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use lj |
59 |
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use sticky |
60 |
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use electrostatic_module |
61 |
< |
use reaction_field_module |
62 |
< |
use gb_pair |
61 |
> |
use gayberne |
62 |
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use shapes |
63 |
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use vector_class |
64 |
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use eam |
679 |
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680 |
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681 |
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haveSaneForceField = .true. |
683 |
– |
|
684 |
– |
!! check to make sure the reaction field setting makes sense |
685 |
– |
|
686 |
– |
if (FF_uses_Dipoles) then |
687 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) then |
688 |
– |
dielect = getDielect() |
689 |
– |
call initialize_rf(dielect) |
690 |
– |
endif |
691 |
– |
else |
692 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) then |
693 |
– |
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
694 |
– |
thisStat = -1 |
695 |
– |
haveSaneForceField = .false. |
696 |
– |
return |
697 |
– |
endif |
698 |
– |
endif |
682 |
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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) |
690 |
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end if |
691 |
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endif |
692 |
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710 |
– |
if (FF_uses_GayBerne) then |
711 |
– |
call check_gb_pair_FF(my_status) |
712 |
– |
if (my_status .ne. 0) then |
713 |
– |
thisStat = -1 |
714 |
– |
haveSaneForceField = .false. |
715 |
– |
return |
716 |
– |
endif |
717 |
– |
endif |
718 |
– |
|
693 |
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if (.not. haveNeighborList) then |
694 |
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!! Create neighbor lists |
695 |
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call expandNeighborList(nLocal, my_status) |
723 |
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724 |
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!! Stress Tensor |
725 |
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real( kind = dp), dimension(9) :: tau |
726 |
< |
real ( kind = dp ),dimension(POT_ARRAY_SIZE) :: pot |
726 |
> |
real ( kind = dp ),dimension(LR_POT_TYPES) :: pot |
727 |
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logical ( kind = 2) :: do_pot_c, do_stress_c |
728 |
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logical :: do_pot |
729 |
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logical :: do_stress |
730 |
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logical :: in_switching_region |
731 |
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#ifdef IS_MPI |
732 |
< |
real( kind = DP ), dimension(POT_ARRAY_SIZE) :: pot_local |
732 |
> |
real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local |
733 |
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integer :: nAtomsInRow |
734 |
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integer :: nAtomsInCol |
735 |
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integer :: nprocs |
1062 |
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1063 |
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if (do_pot) then |
1064 |
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! scatter/gather pot_row into the members of my column |
1065 |
< |
do i = 1,POT_ARRAY_SIZE |
1065 |
> |
do i = 1,LR_POT_TYPES |
1066 |
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call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row) |
1067 |
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end do |
1068 |
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! scatter/gather pot_local into all other procs |
1069 |
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! add resultant to get total pot |
1070 |
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do i = 1, nlocal |
1071 |
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pot_local(1:POT_ARRAY_SIZE) = pot_local(1:POT_ARRAY_SIZE & |
1072 |
< |
+ pot_Temp(1:POT_ARRAY_SIZE,i) |
1071 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) & |
1072 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
1073 |
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enddo |
1074 |
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1075 |
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pot_Temp = 0.0_DP |
1076 |
< |
do i = 1,POT_ARRAY_SIZE |
1076 |
> |
do i = 1,LR_POT_TYPES |
1077 |
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call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col) |
1078 |
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end do |
1079 |
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do i = 1, nlocal |
1080 |
< |
pot_local(1:POT_ARRAY_SIZE) = pot_local(1:POT_ARRAY_SIZE)& |
1081 |
< |
+ pot_Temp(1:POT_ARRAY_SIZE,i) |
1080 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)& |
1081 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
1082 |
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enddo |
1083 |
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1084 |
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endif |
1117 |
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!! potential and torques: |
1118 |
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call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
1119 |
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#ifdef IS_MPI |
1120 |
< |
pot_local(RF_POT) = pot_local(RF_POT) + rfpot |
1120 |
> |
pot_local(ELECTROSTATIC_POT) = pot_local(ELECTROSTATIC_POT) + rfpot |
1121 |
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#else |
1122 |
< |
pot(RF_POT) = pot(RF_POT) + rfpot |
1122 |
> |
pot(ELECTROSTATIC_POT) = pot(ELECTROSTATIC_POT) + rfpot |
1123 |
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1124 |
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#endif |
1125 |
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endif |
1131 |
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#ifdef IS_MPI |
1132 |
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1133 |
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if (do_pot) then |
1134 |
< |
pot(1:SIZE_POT_ARRAY) = pot(1:SIZE_POT_ARRAY) & |
1135 |
< |
+ pot_local(1:SIZE_POT_ARRAY) |
1134 |
> |
pot(1:LR_POT_TYPES) = pot(1:LR_POT_TYPES) & |
1135 |
> |
+ pot_local(1:LR_POT_TYPES) |
1136 |
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!! we assume the c code will do the allreduce to get the total potential |
1137 |
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!! we could do it right here if we needed to... |
1138 |
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endif |
1159 |
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eFrame, A, f, t, pot, vpair, fpair) |
1160 |
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1161 |
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real( kind = dp ) :: vpair, sw |
1162 |
< |
real( kind = dp ), dimension(POT_ARRAY_SIZE) :: pot |
1162 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1163 |
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real( kind = dp ), dimension(3) :: fpair |
1164 |
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real( kind = dp ), dimension(nLocal) :: mfact |
1165 |
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real( kind = dp ), dimension(9,nLocal) :: eFrame |
1191 |
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iHash = InteractionHash(me_i, me_j) |
1192 |
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1193 |
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if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1194 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot(LJ_POT), f, do_pot) |
1194 |
> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1195 |
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pot(VDW_POT), f, do_pot) |
1196 |
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endif |
1197 |
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1198 |
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if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1210 |
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1211 |
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if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1212 |
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call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1213 |
< |
pot(STICKY_POT), A, f, t, do_pot) |
1213 |
> |
pot(HB_POT), A, f, t, do_pot) |
1214 |
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endif |
1215 |
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1216 |
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if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1217 |
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call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1218 |
< |
pot(STICKYPOWER_POT), A, f, t, do_pot) |
1218 |
> |
pot(HB_POT), A, f, t, do_pot) |
1219 |
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endif |
1220 |
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1221 |
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if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1222 |
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call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1223 |
< |
pot(GAYBERNE_POT), A, f, t, do_pot) |
1223 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1224 |
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endif |
1225 |
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1226 |
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if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1227 |
< |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1228 |
< |
! pot(GAYBERNE_LJ_POT), A, f, t, do_pot) |
1227 |
> |
call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1228 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1229 |
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endif |
1230 |
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1231 |
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if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1232 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot(EAM_POT), f, & |
1233 |
< |
do_pot) |
1232 |
> |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1233 |
> |
pot(METALLIC_POT), f, do_pot) |
1234 |
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endif |
1235 |
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1236 |
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if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1237 |
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call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1238 |
< |
pot(SHAPE_POT), A, f, t, do_pot) |
1238 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1239 |
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endif |
1240 |
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1241 |
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if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1242 |
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call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1243 |
< |
pot(SHAPE_LJ_POT), A, f, t, do_pot) |
1243 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1244 |
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endif |
1245 |
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1246 |
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end subroutine do_pair |
1249 |
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do_pot, do_stress, eFrame, A, f, t, pot) |
1250 |
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1251 |
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real( kind = dp ) :: sw |
1252 |
< |
real( kind = dp ), dimension(POT_ARRAY_SIZE) :: pot |
1252 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1253 |
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real( kind = dp ), dimension(9,nLocal) :: eFrame |
1254 |
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real (kind=dp), dimension(9,nLocal) :: A |
1255 |
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real (kind=dp), dimension(3,nLocal) :: f |
1284 |
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1285 |
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subroutine do_preforce(nlocal,pot) |
1286 |
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integer :: nlocal |
1287 |
< |
real( kind = dp ),dimension(POT_ARRAY_SIZE) :: pot |
1287 |
> |
real( kind = dp ),dimension(LR_POT_TYPES) :: pot |
1288 |
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|
1289 |
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if (FF_uses_EAM .and. SIM_uses_EAM) then |
1290 |
< |
call calc_EAM_preforce_Frho(nlocal,pot(EAM_POT)) |
1290 |
> |
call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT)) |
1291 |
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endif |
1292 |
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1293 |
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