| 4 |
|
|
| 5 |
|
!! @author Charles F. Vardeman II |
| 6 |
|
!! @author Matthew Meineke |
| 7 |
< |
!! @version $Id: do_Forces.F90,v 1.13 2003-04-08 22:38:43 chuckv Exp $, $Date: 2003-04-08 22:38:43 $, $Name: not supported by cvs2svn $, $Revision: 1.13 $ |
| 7 |
> |
!! @version $Id: do_Forces.F90,v 1.20 2003-07-15 22:22:41 mmeineke Exp $, $Date: 2003-07-15 22:22:41 $, $Name: not supported by cvs2svn $, $Revision: 1.20 $ |
| 8 |
|
|
| 9 |
|
module do_Forces |
| 10 |
|
use force_globals |
| 185 |
|
logical :: update_nlist |
| 186 |
|
integer :: i, j, jbeg, jend, jnab |
| 187 |
|
integer :: nlist |
| 188 |
< |
real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
| 188 |
> |
real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut, rrf, rt, dielect |
| 189 |
|
real(kind=dp),dimension(3) :: d |
| 190 |
|
real(kind=dp) :: rfpot, mu_i, virial |
| 191 |
|
integer :: me_i |
| 193 |
|
integer :: neighborListSize |
| 194 |
|
integer :: listerror, error |
| 195 |
|
integer :: localError |
| 196 |
+ |
|
| 197 |
|
|
| 198 |
|
!! initialize local variables |
| 199 |
|
|
| 209 |
|
|
| 210 |
|
call getRcut(rcut,rc2=rcutsq) |
| 211 |
|
call getRlist(rlist,rlistsq) |
| 212 |
+ |
rt = getRt() |
| 213 |
+ |
rrf = getRrf() |
| 214 |
+ |
dielect = getDielect() |
| 215 |
|
|
| 216 |
+ |
if( FF_uses_LJ) then |
| 217 |
+ |
call lj_new_rcut( rcut, localError ) |
| 218 |
+ |
if ( localError .ne. 0 ) then |
| 219 |
+ |
error = -1 |
| 220 |
+ |
return |
| 221 |
+ |
end if |
| 222 |
+ |
end if |
| 223 |
+ |
|
| 224 |
+ |
|
| 225 |
+ |
if( FF_uses_dipoles ) then |
| 226 |
+ |
|
| 227 |
+ |
if( rcut .lt. rrf ) then |
| 228 |
+ |
rcut = rrf |
| 229 |
+ |
rlist = rcut + 1.0_dp |
| 230 |
+ |
rcutsq = rcut * rcut |
| 231 |
+ |
rlistsq = rlist * rlist |
| 232 |
+ |
end if |
| 233 |
+ |
|
| 234 |
+ |
call initialize_dipole( rrf, rt ) |
| 235 |
+ |
end if |
| 236 |
+ |
|
| 237 |
+ |
if( FF_uses_RF )call initialize_rf( rrf, rt, dielect ) |
| 238 |
+ |
|
| 239 |
+ |
|
| 240 |
|
call check_initialization(localError) |
| 241 |
|
if ( localError .ne. 0 ) then |
| 242 |
|
error = -1 |
| 246 |
|
|
| 247 |
|
do_pot = do_pot_c |
| 248 |
|
do_stress = do_stress_c |
| 221 |
– |
|
| 249 |
|
|
| 250 |
|
! Gather all information needed by all force loops: |
| 251 |
|
|
| 515 |
|
endif |
| 516 |
|
|
| 517 |
|
if (do_stress) then |
| 518 |
< |
call mpi_allreduce(tau_Temp, tau,9,mpi_double_precision,mpi_sum, & |
| 518 |
> |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
| 519 |
|
mpi_comm_world,mpi_err) |
| 520 |
|
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
| 521 |
|
mpi_comm_world,mpi_err) |
| 554 |
|
r = sqrt(rijsq) |
| 555 |
|
|
| 556 |
|
#ifdef IS_MPI |
| 557 |
+ |
if (tagRow(i) .eq. tagColumn(j)) then |
| 558 |
+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
| 559 |
+ |
endif |
| 560 |
|
|
| 561 |
|
me_i = atid_row(i) |
| 562 |
|
me_j = atid_col(j) |
| 615 |
|
endif |
| 616 |
|
endif |
| 617 |
|
|
| 618 |
+ |
|
| 619 |
+ |
|
| 620 |
|
end subroutine do_pair |
| 621 |
|
|
| 622 |
|
|
| 625 |
|
real (kind = dp), dimension(3) :: q_i |
| 626 |
|
real (kind = dp), dimension(3) :: q_j |
| 627 |
|
real ( kind = dp ), intent(out) :: r_sq |
| 628 |
< |
real( kind = dp ) :: d(3) |
| 629 |
< |
real( kind = dp ) :: d_old(3) |
| 628 |
> |
real( kind = dp ) :: d(3), scaled(3) |
| 629 |
> |
integer i |
| 630 |
> |
|
| 631 |
|
d(1:3) = q_j(1:3) - q_i(1:3) |
| 632 |
< |
d_old = d |
| 632 |
> |
|
| 633 |
|
! Wrap back into periodic box if necessary |
| 634 |
|
if ( SimUsesPBC() ) then |
| 635 |
|
|
| 636 |
< |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
| 637 |
< |
int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
| 636 |
> |
if( .not.boxIsOrthorhombic ) then |
| 637 |
> |
! calc the scaled coordinates. |
| 638 |
> |
|
| 639 |
> |
scaled = matmul(HmatInv, d) |
| 640 |
> |
|
| 641 |
> |
! wrap the scaled coordinates |
| 642 |
> |
|
| 643 |
> |
scaled = scaled - anint(scaled) |
| 644 |
> |
|
| 645 |
> |
|
| 646 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
| 647 |
> |
! coordinates |
| 648 |
> |
|
| 649 |
> |
d = matmul(Hmat,scaled) |
| 650 |
> |
|
| 651 |
> |
else |
| 652 |
> |
! calc the scaled coordinates. |
| 653 |
> |
|
| 654 |
> |
do i = 1, 3 |
| 655 |
> |
scaled(i) = d(i) * HmatInv(i,i) |
| 656 |
> |
|
| 657 |
> |
! wrap the scaled coordinates |
| 658 |
> |
|
| 659 |
> |
scaled(i) = scaled(i) - anint(scaled(i)) |
| 660 |
> |
|
| 661 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
| 662 |
> |
! coordinates |
| 663 |
> |
|
| 664 |
> |
d(i) = scaled(i)*Hmat(i,i) |
| 665 |
> |
enddo |
| 666 |
> |
endif |
| 667 |
|
|
| 668 |
|
endif |
| 669 |
+ |
|
| 670 |
|
r_sq = dot_product(d,d) |
| 671 |
< |
|
| 671 |
> |
|
| 672 |
|
end subroutine get_interatomic_vector |
| 673 |
< |
|
| 673 |
> |
|
| 674 |
|
subroutine check_initialization(error) |
| 675 |
|
integer, intent(out) :: error |
| 676 |
|
|
