| 4 |
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| 5 |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @version $Id: do_Forces.F90,v 1.2 2004-09-24 16:27:57 tim Exp $, $Date: 2004-09-24 16:27:57 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ |
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> |
!! @version $Id: do_Forces.F90,v 1.3 2004-10-19 20:44:36 chuckv Exp $, $Date: 2004-10-19 20:44:36 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
| 8 |
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| 9 |
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module do_Forces |
| 10 |
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use force_globals |
| 24 |
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use status |
| 25 |
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#ifdef IS_MPI |
| 26 |
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use mpiSimulation |
| 27 |
< |
#endif |
| 27 |
> |
#endif |
| 28 |
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|
| 29 |
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implicit none |
| 30 |
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PRIVATE |
| 1182 |
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end subroutine add_stress_tensor |
| 1183 |
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|
| 1184 |
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end module do_Forces |
| 1185 |
+ |
|
| 1186 |
+ |
!! Interfaces for C programs to module.... |
| 1187 |
+ |
|
| 1188 |
+ |
subroutine initFortranFF(LJMIXPOLICY, use_RF_c, thisStat) |
| 1189 |
+ |
use do_Forces, ONLY: init_FF |
| 1190 |
+ |
integer, intent(in) :: LJMIXPOLICY |
| 1191 |
+ |
logical, intent(in) :: use_RF_c |
| 1192 |
+ |
|
| 1193 |
+ |
integer, intent(out) :: thisStat |
| 1194 |
+ |
call init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
| 1195 |
|
|
| 1196 |
+ |
end subroutine initFortranFF |
| 1197 |
+ |
|
| 1198 |
+ |
subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, & |
| 1199 |
+ |
do_pot_c, do_stress_c, error) |
| 1200 |
+ |
|
| 1201 |
+ |
use definitions, ONLY: dp |
| 1202 |
+ |
use simulation |
| 1203 |
+ |
use do_Forces, ONLY: do_force_loop |
| 1204 |
+ |
!! Position array provided by C, dimensioned by getNlocal |
| 1205 |
+ |
real ( kind = dp ), dimension(3, nLocal) :: q |
| 1206 |
+ |
!! molecular center-of-mass position array |
| 1207 |
+ |
real ( kind = dp ), dimension(3, nGroups) :: q_group |
| 1208 |
+ |
!! Rotation Matrix for each long range particle in simulation. |
| 1209 |
+ |
real( kind = dp), dimension(9, nLocal) :: A |
| 1210 |
+ |
!! Unit vectors for dipoles (lab frame) |
| 1211 |
+ |
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 1212 |
+ |
!! Force array provided by C, dimensioned by getNlocal |
| 1213 |
+ |
real ( kind = dp ), dimension(3,nLocal) :: f |
| 1214 |
+ |
!! Torsion array provided by C, dimensioned by getNlocal |
| 1215 |
+ |
real( kind = dp ), dimension(3,nLocal) :: t |
| 1216 |
+ |
|
| 1217 |
+ |
!! Stress Tensor |
| 1218 |
+ |
real( kind = dp), dimension(9) :: tau |
| 1219 |
+ |
real ( kind = dp ) :: pot |
| 1220 |
+ |
logical ( kind = 2) :: do_pot_c, do_stress_c |
| 1221 |
+ |
integer :: error |
| 1222 |
+ |
|
| 1223 |
+ |
call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, & |
| 1224 |
+ |
do_pot_c, do_stress_c, error) |
| 1225 |
+ |
|
| 1226 |
+ |
end subroutine doForceloop |
