| 4 |
|
|
| 5 |
|
!! @author Charles F. Vardeman II |
| 6 |
|
!! @author Matthew Meineke |
| 7 |
< |
!! @version $Id: do_Forces.F90,v 1.43 2004-01-05 22:18:52 chuckv Exp $, $Date: 2004-01-05 22:18:52 $, $Name: not supported by cvs2svn $, $Revision: 1.43 $ |
| 7 |
> |
!! @version $Id: do_Forces.F90,v 1.44 2004-01-05 22:49:14 chuckv Exp $, $Date: 2004-01-05 22:49:14 $, $Name: not supported by cvs2svn $, $Revision: 1.44 $ |
| 8 |
|
|
| 9 |
|
module do_Forces |
| 10 |
|
use force_globals |
| 178 |
|
endif |
| 179 |
|
if (.not. do_forces_initialized) then |
| 180 |
|
!! Create neighbor lists |
| 181 |
< |
call expandNeighborList(getNlocal(), my_status) |
| 181 |
> |
call expandNeighborList(nLocal, my_status) |
| 182 |
|
if (my_Status /= 0) then |
| 183 |
|
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
| 184 |
|
thisStat = -1 |
| 198 |
|
subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & |
| 199 |
|
error) |
| 200 |
|
!! Position array provided by C, dimensioned by getNlocal |
| 201 |
< |
real ( kind = dp ), dimension(3,getNlocal()) :: q |
| 201 |
> |
real ( kind = dp ), dimension(3,nLocal) :: q |
| 202 |
|
!! Rotation Matrix for each long range particle in simulation. |
| 203 |
< |
real( kind = dp), dimension(9,getNlocal()) :: A |
| 203 |
> |
real( kind = dp), dimension(9,nLocal) :: A |
| 204 |
|
!! Unit vectors for dipoles (lab frame) |
| 205 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 205 |
> |
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 206 |
|
!! Force array provided by C, dimensioned by getNlocal |
| 207 |
< |
real ( kind = dp ), dimension(3,getNlocal()) :: f |
| 207 |
> |
real ( kind = dp ), dimension(3,nLocal) :: f |
| 208 |
|
!! Torsion array provided by C, dimensioned by getNlocal |
| 209 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: t |
| 209 |
> |
real( kind = dp ), dimension(3,nLocal) :: t |
| 210 |
|
|
| 211 |
|
!! Stress Tensor |
| 212 |
|
real( kind = dp), dimension(9) :: tau |
| 220 |
|
integer :: ncol |
| 221 |
|
integer :: nprocs |
| 222 |
|
#endif |
| 223 |
– |
integer :: nlocal |
| 223 |
|
integer :: natoms |
| 224 |
|
logical :: update_nlist |
| 225 |
|
integer :: i, j, jbeg, jend, jnab |
| 240 |
|
|
| 241 |
|
#ifdef IS_MPI |
| 242 |
|
pot_local = 0.0_dp |
| 244 |
– |
nlocal = getNlocal() |
| 243 |
|
nrow = getNrow(plan_row) |
| 244 |
|
ncol = getNcol(plan_col) |
| 245 |
|
#else |
| 248 |
– |
nlocal = getNlocal() |
| 246 |
|
natoms = nlocal |
| 247 |
|
#endif |
| 248 |
|
|
| 718 |
|
end do |
| 719 |
|
#endif |
| 720 |
|
|
| 721 |
< |
do i = 1, getNlocal() |
| 721 |
> |
do i = 1, nLocal |
| 722 |
|
|
| 723 |
|
rfpot = 0.0_DP |
| 724 |
|
#ifdef IS_MPI |
| 778 |
|
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 779 |
|
|
| 780 |
|
real( kind = dp ) :: pot |
| 781 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 782 |
< |
real (kind=dp), dimension(9,getNlocal()) :: A |
| 783 |
< |
real (kind=dp), dimension(3,getNlocal()) :: f |
| 784 |
< |
real (kind=dp), dimension(3,getNlocal()) :: t |
| 781 |
> |
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 782 |
> |
real (kind=dp), dimension(9,nLocal) :: A |
| 783 |
> |
real (kind=dp), dimension(3,nLocal) :: f |
| 784 |
> |
real (kind=dp), dimension(3,nLocal) :: t |
| 785 |
|
|
| 786 |
|
logical, intent(inout) :: do_pot, do_stress |
| 787 |
|
integer, intent(in) :: i, j |
| 867 |
|
|
| 868 |
|
subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 869 |
|
real( kind = dp ) :: pot |
| 870 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 871 |
< |
real (kind=dp), dimension(9,getNlocal()) :: A |
| 872 |
< |
real (kind=dp), dimension(3,getNlocal()) :: f |
| 873 |
< |
real (kind=dp), dimension(3,getNlocal()) :: t |
| 870 |
> |
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 871 |
> |
real (kind=dp), dimension(9,nLocal) :: A |
| 872 |
> |
real (kind=dp), dimension(3,nLocal) :: f |
| 873 |
> |
real (kind=dp), dimension(3,nLocal) :: t |
| 874 |
|
|
| 875 |
|
logical, intent(inout) :: do_pot, do_stress |
| 876 |
|
integer, intent(in) :: i, j |
