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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 |
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|
1272 |
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!! Interfaces for C programs to module.... |
1273 |
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|
1274 |
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subroutine initFortranFF(use_RF_c, thisStat) |
1275 |
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use doForces, ONLY: init_FF |
1276 |
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logical, intent(in) :: use_RF_c |
1277 |
– |
|
1278 |
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integer, intent(out) :: thisStat |
1279 |
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call init_FF(use_RF_c, thisStat) |
1280 |
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|
1281 |
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end subroutine initFortranFF |
1282 |
– |
|
1283 |
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subroutine doForceloop(q, q_group, A, eFrame, f, t, tau, pot, & |
1284 |
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do_pot_c, do_stress_c, error) |
1285 |
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|
1286 |
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use definitions, ONLY: dp |
1287 |
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use simulation |
1288 |
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use doForces, ONLY: do_force_loop |
1289 |
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!! Position array provided by C, dimensioned by getNlocal |
1290 |
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real ( kind = dp ), dimension(3, nLocal) :: q |
1291 |
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!! molecular center-of-mass position array |
1292 |
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real ( kind = dp ), dimension(3, nGroups) :: q_group |
1293 |
– |
!! Rotation Matrix for each long range particle in simulation. |
1294 |
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real( kind = dp), dimension(9, nLocal) :: A |
1295 |
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!! Unit vectors for dipoles (lab frame) |
1296 |
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real( kind = dp ), dimension(9,nLocal) :: eFrame |
1297 |
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!! Force array provided by C, dimensioned by getNlocal |
1298 |
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real ( kind = dp ), dimension(3,nLocal) :: f |
1299 |
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!! Torsion array provided by C, dimensioned by getNlocal |
1300 |
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real( kind = dp ), dimension(3,nLocal) :: t |
1301 |
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|
1302 |
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!! Stress Tensor |
1303 |
– |
real( kind = dp), dimension(9) :: tau |
1304 |
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real ( kind = dp ) :: pot |
1305 |
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logical ( kind = 2) :: do_pot_c, do_stress_c |
1306 |
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integer :: error |
1307 |
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|
1308 |
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call do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
1309 |
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do_pot_c, do_stress_c, error) |
1310 |
– |
|
1311 |
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end subroutine doForceloop |