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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 1.9 2005-01-12 22:40:37 gezelter Exp $, $Date: 2005-01-12 22:40:37 $, $Name: not supported by cvs2svn $, $Revision: 1.9 $ |
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!! @version $Id: doForces.F90,v 1.10 2005-01-14 20:31:12 gezelter Exp $, $Date: 2005-01-14 20:31:12 $, $Name: not supported by cvs2svn $, $Revision: 1.10 $ |
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module doForces |
| 1268 |
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end subroutine add_stress_tensor |
| 1269 |
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|
| 1270 |
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end module doForces |
| 1271 |
– |
|
| 1272 |
– |
!! Interfaces for C programs to module.... |
| 1273 |
– |
|
| 1274 |
– |
subroutine initFortranFF(use_RF_c, thisStat) |
| 1275 |
– |
use doForces, ONLY: init_FF |
| 1276 |
– |
logical, intent(in) :: use_RF_c |
| 1277 |
– |
|
| 1278 |
– |
integer, intent(out) :: thisStat |
| 1279 |
– |
call init_FF(use_RF_c, thisStat) |
| 1280 |
– |
|
| 1281 |
– |
end subroutine initFortranFF |
| 1282 |
– |
|
| 1283 |
– |
subroutine doForceloop(q, q_group, A, eFrame, f, t, tau, pot, & |
| 1284 |
– |
do_pot_c, do_stress_c, error) |
| 1285 |
– |
|
| 1286 |
– |
use definitions, ONLY: dp |
| 1287 |
– |
use simulation |
| 1288 |
– |
use doForces, ONLY: do_force_loop |
| 1289 |
– |
!! Position array provided by C, dimensioned by getNlocal |
| 1290 |
– |
real ( kind = dp ), dimension(3, nLocal) :: q |
| 1291 |
– |
!! molecular center-of-mass position array |
| 1292 |
– |
real ( kind = dp ), dimension(3, nGroups) :: q_group |
| 1293 |
– |
!! Rotation Matrix for each long range particle in simulation. |
| 1294 |
– |
real( kind = dp), dimension(9, nLocal) :: A |
| 1295 |
– |
!! Unit vectors for dipoles (lab frame) |
| 1296 |
– |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 1297 |
– |
!! Force array provided by C, dimensioned by getNlocal |
| 1298 |
– |
real ( kind = dp ), dimension(3,nLocal) :: f |
| 1299 |
– |
!! Torsion array provided by C, dimensioned by getNlocal |
| 1300 |
– |
real( kind = dp ), dimension(3,nLocal) :: t |
| 1301 |
– |
|
| 1302 |
– |
!! Stress Tensor |
| 1303 |
– |
real( kind = dp), dimension(9) :: tau |
| 1304 |
– |
real ( kind = dp ) :: pot |
| 1305 |
– |
logical ( kind = 2) :: do_pot_c, do_stress_c |
| 1306 |
– |
integer :: error |
| 1307 |
– |
|
| 1308 |
– |
call do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
| 1309 |
– |
do_pot_c, do_stress_c, error) |
| 1310 |
– |
|
| 1311 |
– |
end subroutine doForceloop |
