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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/sticky.F90 (file contents):
Revision 2357 by chuckv, Wed Oct 12 20:18:17 2005 UTC vs.
Revision 2756 by gezelter, Wed May 17 15:37:15 2006 UTC

# Line 50 | Line 50
50   !! @author Matthew Meineke
51   !! @author Christopher Fennell
52   !! @author J. Daniel Gezelter
53 < !! @version $Id: sticky.F90,v 1.16 2005-10-12 20:18:17 chuckv Exp $, $Date: 2005-10-12 20:18:17 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $
53 > !! @version $Id: sticky.F90,v 1.20 2006-05-17 15:37:15 gezelter Exp $, $Date: 2006-05-17 15:37:15 $, $Name: not supported by cvs2svn $, $Revision: 1.20 $
54  
55   module sticky
56  
# Line 60 | Line 60 | module sticky
60    use vector_class
61    use simulation
62    use status
63 +  use interpolation
64   #ifdef IS_MPI
65    use mpiSimulation
66   #endif
# Line 86 | Line 87 | module sticky
87       real( kind = dp ) :: rlp = 0.0_dp
88       real( kind = dp ) :: rup = 0.0_dp
89       real( kind = dp ) :: rbig = 0.0_dp
90 +     type(cubicSpline) :: stickySpline
91 +     type(cubicSpline) :: stickySplineP
92    end type StickyList
93  
94    type(StickyList), dimension(:),allocatable :: StickyMap
95 +  logical, save :: hasStickyMap = .false.
96  
97   contains
98  
# Line 99 | Line 103 | contains
103      real( kind = dp ), intent(in) :: w0, v0, v0p
104      real( kind = dp ), intent(in) :: rl, ru
105      real( kind = dp ), intent(in) :: rlp, rup
106 +    real( kind = dp ), dimension(2) :: rCubVals, sCubVals, rpCubVals, spCubVals
107      integer :: nATypes, myATID
108  
109  
# Line 148 | Line 153 | contains
153         StickyMap(myATID)%rbig = StickyMap(myATID)%rup
154      endif
155  
156 +    ! build the 2 cubic splines for the sticky switching functions
157 +
158 +    rCubVals(1) = rl
159 +    rCubVals(2) = ru
160 +    sCubVals(1) = 1.0_dp
161 +    sCubVals(2) = 0.0_dp      
162 +    call newSpline(StickyMap(myATID)%stickySpline, rCubVals, sCubVals, .true.)
163 +    rpCubVals(1) = rlp
164 +    rpCubVals(2) = rup
165 +    spCubVals(1) = 1.0_dp
166 +    spCubVals(2) = 0.0_dp      
167 +    call newSpline(StickyMap(myATID)%stickySplineP,rpCubVals,spCubVals,.true.)
168 +
169 +    hasStickyMap = .true.
170 +
171      return
172    end subroutine newStickyType
173  
# Line 205 | Line 225 | contains
225      real (kind=dp) :: radcomxj, radcomyj, radcomzj
226      integer :: id1, id2
227      integer :: me1, me2
228 <    real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig
228 >    real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig, dx
229  
210 –    if (.not.allocated(StickyMap)) then
211 –       call handleError("sticky", "no StickyMap was present before first call of do_sticky_pair!")
212 –       return
213 –    end if
214 –
230   #ifdef IS_MPI
231      me1 = atid_Row(atom1)
232      me2 = atid_Col(atom2)
# Line 289 | Line 304 | contains
304         yj2 = yj*yj
305         zj2 = zj*zj
306  
292 –       call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr)
307  
308 <       wi = 2.0d0*(xi2-yi2)*zi / r3
309 <       wj = 2.0d0*(xj2-yj2)*zj / r3
308 >       ! calculate the switching info. from the splines
309 >       if (me1.eq.me2) then
310 >          s = 0.0_dp
311 >          dsdr = 0.0_dp
312 >          sp = 0.0_dp
313 >          dspdr = 0.0_dp
314 >          
315 >          if (rij.lt.ru) then
316 >             if (rij.lt.rl) then
317 >                s = 1.0_dp
318 >                dsdr = 0.0_dp
319 >             else        
320 >                ! we are in the switching region
321 >                dx = rij - rl
322 >                s = StickyMap(me1)%stickySpline%y(1) + &
323 >                     dx*(dx*(StickyMap(me1)%stickySpline%c(1) + &
324 >                     dx*StickyMap(me1)%stickySpline%d(1)))
325 >                dsdr = dx*(2.0_dp * StickyMap(me1)%stickySpline%c(1) + &
326 >                     3.0_dp * dx * StickyMap(me1)%stickySpline%d(1))
327 >             endif
328 >          endif
329 >          if (rij.lt.rup) then
330 >             if (rij.lt.rlp) then
331 >                sp = 1.0_dp
332 >                dspdr = 0.0_dp
333 >             else
334 >                ! we are in the switching region
335 >                dx = rij - rlp
336 >                sp = StickyMap(me1)%stickySplineP%y(1) + &
337 >                     dx*(dx*(StickyMap(me1)%stickySplineP%c(1) + &
338 >                     dx*StickyMap(me1)%stickySplineP%d(1)))
339 >                dspdr = dx*(2.0_dp * StickyMap(me1)%stickySplineP%c(1) + &
340 >                     3.0_dp * dx * StickyMap(me1)%stickySplineP%d(1))
341 >             endif
342 >          endif
343 >       else
344 >          ! calculate the switching function explicitly rather than from
345 >          ! the splines with mixed sticky maps
346 >          call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr)
347 >       endif
348 >
349 >       wi = 2.0_dp*(xi2-yi2)*zi / r3
350 >       wj = 2.0_dp*(xj2-yj2)*zj / r3
351         w = wi+wj
352  
353 <       zif = zi/rij - 0.6d0
354 <       zis = zi/rij + 0.8d0
353 >       zif = zi/rij - 0.6_dp
354 >       zis = zi/rij + 0.8_dp
355  
356 <       zjf = zj/rij - 0.6d0
357 <       zjs = zj/rij + 0.8d0
356 >       zjf = zj/rij - 0.6_dp
357 >       zjs = zj/rij + 0.8_dp
358  
359         wip = zif*zif*zis*zis - w0
360         wjp = zjf*zjf*zjs*zjs - w0
361         wp = wip + wjp
362  
363 <       vpair = vpair + 0.5d0*(v0*s*w + v0p*sp*wp)
363 >       vpair = vpair + 0.5_dp*(v0*s*w + v0p*sp*wp)
364         if (do_pot) then
365   #ifdef IS_MPI
366 <          pot_row(STICKY_POT,atom1) = pot_row(STICKY_POT,atom1) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw
367 <          pot_col(STICKY_POT,atom2) = pot_col(STICKY_POT,atom2) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw
366 >          pot_row(HB_POT,atom1) = pot_row(HB_POT,atom1) + 0.25_dp*(v0*s*w + v0p*sp*wp)*sw
367 >          pot_col(HB_POT,atom2) = pot_col(HB_POT,atom2) + 0.25_dp*(v0*s*w + v0p*sp*wp)*sw
368   #else
369 <          pot = pot + 0.5d0*(v0*s*w + v0p*sp*wp)*sw
369 >          pot = pot + 0.5_dp*(v0*s*w + v0p*sp*wp)*sw
370   #endif  
371         endif
372  
373 <       dwidx =   4.0d0*xi*zi/r3  - 6.0d0*xi*zi*(xi2-yi2)/r5
374 <       dwidy = - 4.0d0*yi*zi/r3  - 6.0d0*yi*zi*(xi2-yi2)/r5
375 <       dwidz =   2.0d0*(xi2-yi2)/r3  - 6.0d0*zi2*(xi2-yi2)/r5
373 >       dwidx =   4.0_dp*xi*zi/r3  - 6.0_dp*xi*zi*(xi2-yi2)/r5
374 >       dwidy = - 4.0_dp*yi*zi/r3  - 6.0_dp*yi*zi*(xi2-yi2)/r5
375 >       dwidz =   2.0_dp*(xi2-yi2)/r3  - 6.0_dp*zi2*(xi2-yi2)/r5
376  
377 <       dwjdx =   4.0d0*xj*zj/r3  - 6.0d0*xj*zj*(xj2-yj2)/r5
378 <       dwjdy = - 4.0d0*yj*zj/r3  - 6.0d0*yj*zj*(xj2-yj2)/r5
379 <       dwjdz =   2.0d0*(xj2-yj2)/r3  - 6.0d0*zj2*(xj2-yj2)/r5
377 >       dwjdx =   4.0_dp*xj*zj/r3  - 6.0_dp*xj*zj*(xj2-yj2)/r5
378 >       dwjdy = - 4.0_dp*yj*zj/r3  - 6.0_dp*yj*zj*(xj2-yj2)/r5
379 >       dwjdz =   2.0_dp*(xj2-yj2)/r3  - 6.0_dp*zj2*(xj2-yj2)/r5
380  
381         uglyi = zif*zif*zis + zif*zis*zis
382         uglyj = zjf*zjf*zjs + zjf*zjs*zjs
383  
384 <       dwipdx = -2.0d0*xi*zi*uglyi/r3
385 <       dwipdy = -2.0d0*yi*zi*uglyi/r3
386 <       dwipdz = 2.0d0*(1.0d0/rij - zi2/r3)*uglyi
384 >       dwipdx = -2.0_dp*xi*zi*uglyi/r3
385 >       dwipdy = -2.0_dp*yi*zi*uglyi/r3
386 >       dwipdz = 2.0_dp*(1.0_dp/rij - zi2/r3)*uglyi
387  
388 <       dwjpdx = -2.0d0*xj*zj*uglyj/r3
389 <       dwjpdy = -2.0d0*yj*zj*uglyj/r3
390 <       dwjpdz = 2.0d0*(1.0d0/rij - zj2/r3)*uglyj
388 >       dwjpdx = -2.0_dp*xj*zj*uglyj/r3
389 >       dwjpdy = -2.0_dp*yj*zj*uglyj/r3
390 >       dwjpdz = 2.0_dp*(1.0_dp/rij - zj2/r3)*uglyj
391  
392 <       dwidux = 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))/r3
393 <       dwiduy = 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))/r3
394 <       dwiduz = - 8.0d0*xi*yi*zi/r3
392 >       dwidux = 4.0_dp*(yi*zi2 + 0.5_dp*yi*(xi2-yi2))/r3
393 >       dwiduy = 4.0_dp*(xi*zi2 - 0.5_dp*xi*(xi2-yi2))/r3
394 >       dwiduz = - 8.0_dp*xi*yi*zi/r3
395  
396 <       dwjdux = 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))/r3
397 <       dwjduy = 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))/r3
398 <       dwjduz = - 8.0d0*xj*yj*zj/r3
396 >       dwjdux = 4.0_dp*(yj*zj2 + 0.5_dp*yj*(xj2-yj2))/r3
397 >       dwjduy = 4.0_dp*(xj*zj2 - 0.5_dp*xj*(xj2-yj2))/r3
398 >       dwjduz = - 8.0_dp*xj*yj*zj/r3
399  
400 <       dwipdux =  2.0d0*yi*uglyi/rij
401 <       dwipduy = -2.0d0*xi*uglyi/rij
402 <       dwipduz =  0.0d0
400 >       dwipdux =  2.0_dp*yi*uglyi/rij
401 >       dwipduy = -2.0_dp*xi*uglyi/rij
402 >       dwipduz =  0.0_dp
403  
404 <       dwjpdux =  2.0d0*yj*uglyj/rij
405 <       dwjpduy = -2.0d0*xj*uglyj/rij
406 <       dwjpduz =  0.0d0
404 >       dwjpdux =  2.0_dp*yj*uglyj/rij
405 >       dwjpduy = -2.0_dp*xj*uglyj/rij
406 >       dwjpduz =  0.0_dp
407  
408         ! do the torques first since they are easy:
409         ! remember that these are still in the body fixed axes
410  
411 <       txi = 0.5d0*(v0*s*dwidux + v0p*sp*dwipdux)*sw
412 <       tyi = 0.5d0*(v0*s*dwiduy + v0p*sp*dwipduy)*sw
413 <       tzi = 0.5d0*(v0*s*dwiduz + v0p*sp*dwipduz)*sw
411 >       txi = 0.5_dp*(v0*s*dwidux + v0p*sp*dwipdux)*sw
412 >       tyi = 0.5_dp*(v0*s*dwiduy + v0p*sp*dwipduy)*sw
413 >       tzi = 0.5_dp*(v0*s*dwiduz + v0p*sp*dwipduz)*sw
414  
415 <       txj = 0.5d0*(v0*s*dwjdux + v0p*sp*dwjpdux)*sw
416 <       tyj = 0.5d0*(v0*s*dwjduy + v0p*sp*dwjpduy)*sw
417 <       tzj = 0.5d0*(v0*s*dwjduz + v0p*sp*dwjpduz)*sw
415 >       txj = 0.5_dp*(v0*s*dwjdux + v0p*sp*dwjpdux)*sw
416 >       tyj = 0.5_dp*(v0*s*dwjduy + v0p*sp*dwjpduy)*sw
417 >       tzj = 0.5_dp*(v0*s*dwjduz + v0p*sp*dwjpduz)*sw
418  
419         ! go back to lab frame using transpose of rotation matrix:
420  
# Line 450 | Line 505 | contains
505  
506         ! now assemble these with the radial-only terms:
507  
508 <       fxradial = 0.5d0*(v0*dsdr*drdx*w + v0p*dspdr*drdx*wp + fxii + fxji)
509 <       fyradial = 0.5d0*(v0*dsdr*drdy*w + v0p*dspdr*drdy*wp + fyii + fyji)
510 <       fzradial = 0.5d0*(v0*dsdr*drdz*w + v0p*dspdr*drdz*wp + fzii + fzji)
508 >       fxradial = 0.5_dp*(v0*dsdr*drdx*w + v0p*dspdr*drdx*wp + fxii + fxji)
509 >       fyradial = 0.5_dp*(v0*dsdr*drdy*w + v0p*dspdr*drdy*wp + fyii + fyji)
510 >       fzradial = 0.5_dp*(v0*dsdr*drdz*w + v0p*dspdr*drdz*wp + fzii + fzji)
511  
512   #ifdef IS_MPI
513         f_Row(1,atom1) = f_Row(1,atom1) + fxradial
# Line 497 | Line 552 | contains
552      real (kind=dp), intent(inout) :: s, sp, dsdr, dspdr
553  
554      ! distances must be in angstroms
555 <
556 <    if (r.lt.rl) then
557 <       s = 1.0d0
558 <       dsdr = 0.0d0
559 <    elseif (r.gt.ru) then
560 <       s = 0.0d0
561 <       dsdr = 0.0d0
562 <    else
563 <       s = ((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) / &
564 <            ((ru - rl)**3)
565 <       dsdr = 6.0d0*(r-ru)*(r-rl)/((ru - rl)**3)
555 >    s = 0.0_dp
556 >    dsdr = 0.0_dp
557 >    sp = 0.0_dp
558 >    dspdr = 0.0_dp
559 >    
560 >    if (r.lt.ru) then
561 >       if (r.lt.rl) then
562 >          s = 1.0_dp
563 >          dsdr = 0.0_dp
564 >       else
565 >          s = ((ru + 2.0_dp*r - 3.0_dp*rl) * (ru-r)**2) / &
566 >               ((ru - rl)**3)
567 >          dsdr = 6.0_dp*(r-ru)*(r-rl)/((ru - rl)**3)
568 >       endif
569      endif
570  
571 <    if (r.lt.rlp) then
572 <       sp = 1.0d0      
573 <       dspdr = 0.0d0
574 <    elseif (r.gt.rup) then
575 <       sp = 0.0d0
576 <       dspdr = 0.0d0
577 <    else
578 <       sp = ((rup + 2.0d0*r - 3.0d0*rlp) * (rup-r)**2) / &
579 <            ((rup - rlp)**3)
522 <       dspdr = 6.0d0*(r-rup)*(r-rlp)/((rup - rlp)**3)      
571 >    if (r.lt.rup) then
572 >       if (r.lt.rlp) then
573 >          sp = 1.0_dp      
574 >          dspdr = 0.0_dp
575 >       else
576 >          sp = ((rup + 2.0_dp*r - 3.0_dp*rlp) * (rup-r)**2) / &
577 >               ((rup - rlp)**3)
578 >          dspdr = 6.0_dp*(r-rup)*(r-rlp)/((rup - rlp)**3)      
579 >       endif
580      endif
581  
582      return
# Line 605 | Line 662 | contains
662  
663      if ( rij .LE. rbig ) then
664  
665 <       rI = 1.0d0/rij
665 >       rI = 1.0_dp/rij
666         rI2 = rI*rI
667         rI3 = rI2*rI
668         rI4 = rI2*rI2
# Line 667 | Line 724 | contains
724        
725         call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr)
726            
727 <       frac1 = 0.25d0
728 <       frac2 = 0.75d0
727 >       frac1 = 0.25_dp
728 >       frac2 = 0.75_dp
729        
730 <       wi = 2.0d0*(xi2-yi2)*zi*rI3
731 <       wj = 2.0d0*(xj2-yj2)*zj*rI3
730 >       wi = 2.0_dp*(xi2-yi2)*zi*rI3
731 >       wj = 2.0_dp*(xj2-yj2)*zj*rI3
732        
733         wi2 = wi*wi
734         wj2 = wj*wj
735  
736         w = frac1*wi*wi2 + frac2*wi + frac1*wj*wj2 + frac2*wj + v0p
737  
738 <       vpair = vpair + 0.5d0*(v0*s*w)
738 >       vpair = vpair + 0.5_dp*(v0*s*w)
739        
740         if (do_pot) then
741   #ifdef IS_MPI
742 <         pot_row(STICKY_POT,atom1) = pot_row(STICKY_POT,atom1) + 0.25d0*(v0*s*w)*sw
743 <         pot_col(STICKY_POT,atom2) = pot_col(STICKY_POT,atom2) + 0.25d0*(v0*s*w)*sw
742 >         pot_row(HB_POT,atom1) = pot_row(HB_POT,atom1) + 0.25_dp*(v0*s*w)*sw
743 >         pot_col(HB_POT,atom2) = pot_col(HB_POT,atom2) + 0.25_dp*(v0*s*w)*sw
744   #else
745 <         pot = pot + 0.5d0*(v0*s*w)*sw
745 >         pot = pot + 0.5_dp*(v0*s*w)*sw
746   #endif  
747         endif
748  
749 <       dwidx = ( 4.0d0*xi*zi*rI3 - 6.0d0*xi*zi*(xi2-yi2)*rI5 )
750 <       dwidy = ( -4.0d0*yi*zi*rI3 - 6.0d0*yi*zi*(xi2-yi2)*rI5 )
751 <       dwidz = ( 2.0d0*(xi2-yi2)*rI3 - 6.0d0*zi2*(xi2-yi2)*rI5 )
752 <      
753 <       dwidx = frac1*3.0d0*wi2*dwidx + frac2*dwidx
754 <       dwidy = frac1*3.0d0*wi2*dwidy + frac2*dwidy
755 <       dwidz = frac1*3.0d0*wi2*dwidz + frac2*dwidz
749 >       dwidx = ( 4.0_dp*xi*zi*rI3 - 6.0_dp*xi*zi*(xi2-yi2)*rI5 )
750 >       dwidy = ( -4.0_dp*yi*zi*rI3 - 6.0_dp*yi*zi*(xi2-yi2)*rI5 )
751 >       dwidz = ( 2.0_dp*(xi2-yi2)*rI3 - 6.0_dp*zi2*(xi2-yi2)*rI5 )
752 >      
753 >       dwidx = frac1*3.0_dp*wi2*dwidx + frac2*dwidx
754 >       dwidy = frac1*3.0_dp*wi2*dwidy + frac2*dwidy
755 >       dwidz = frac1*3.0_dp*wi2*dwidz + frac2*dwidz
756  
757 <       dwjdx = ( 4.0d0*xj*zj*rI3  - 6.0d0*xj*zj*(xj2-yj2)*rI5 )
758 <       dwjdy = ( -4.0d0*yj*zj*rI3  - 6.0d0*yj*zj*(xj2-yj2)*rI5 )
759 <       dwjdz = ( 2.0d0*(xj2-yj2)*rI3  - 6.0d0*zj2*(xj2-yj2)*rI5 )
757 >       dwjdx = ( 4.0_dp*xj*zj*rI3  - 6.0_dp*xj*zj*(xj2-yj2)*rI5 )
758 >       dwjdy = ( -4.0_dp*yj*zj*rI3  - 6.0_dp*yj*zj*(xj2-yj2)*rI5 )
759 >       dwjdz = ( 2.0_dp*(xj2-yj2)*rI3  - 6.0_dp*zj2*(xj2-yj2)*rI5 )
760  
761 <       dwjdx = frac1*3.0d0*wj2*dwjdx + frac2*dwjdx
762 <       dwjdy = frac1*3.0d0*wj2*dwjdy + frac2*dwjdy
763 <       dwjdz = frac1*3.0d0*wj2*dwjdz + frac2*dwjdz
761 >       dwjdx = frac1*3.0_dp*wj2*dwjdx + frac2*dwjdx
762 >       dwjdy = frac1*3.0_dp*wj2*dwjdy + frac2*dwjdy
763 >       dwjdz = frac1*3.0_dp*wj2*dwjdz + frac2*dwjdz
764        
765 <       dwidux = ( 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))*rI3 )
766 <       dwiduy = ( 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))*rI3 )
767 <       dwiduz = ( -8.0d0*xi*yi*zi*rI3 )
765 >       dwidux = ( 4.0_dp*(yi*zi2 + 0.5_dp*yi*(xi2-yi2))*rI3 )
766 >       dwiduy = ( 4.0_dp*(xi*zi2 - 0.5_dp*xi*(xi2-yi2))*rI3 )
767 >       dwiduz = ( -8.0_dp*xi*yi*zi*rI3 )
768  
769 <       dwidux = frac1*3.0d0*wi2*dwidux + frac2*dwidux
770 <       dwiduy = frac1*3.0d0*wi2*dwiduy + frac2*dwiduy
771 <       dwiduz = frac1*3.0d0*wi2*dwiduz + frac2*dwiduz
769 >       dwidux = frac1*3.0_dp*wi2*dwidux + frac2*dwidux
770 >       dwiduy = frac1*3.0_dp*wi2*dwiduy + frac2*dwiduy
771 >       dwiduz = frac1*3.0_dp*wi2*dwiduz + frac2*dwiduz
772  
773 <       dwjdux = ( 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))*rI3 )
774 <       dwjduy = ( 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))*rI3 )
775 <       dwjduz = ( -8.0d0*xj*yj*zj*rI3 )
773 >       dwjdux = ( 4.0_dp*(yj*zj2 + 0.5_dp*yj*(xj2-yj2))*rI3 )
774 >       dwjduy = ( 4.0_dp*(xj*zj2 - 0.5_dp*xj*(xj2-yj2))*rI3 )
775 >       dwjduz = ( -8.0_dp*xj*yj*zj*rI3 )
776  
777 <       dwjdux = frac1*3.0d0*wj2*dwjdux + frac2*dwjdux
778 <       dwjduy = frac1*3.0d0*wj2*dwjduy + frac2*dwjduy
779 <       dwjduz = frac1*3.0d0*wj2*dwjduz + frac2*dwjduz
777 >       dwjdux = frac1*3.0_dp*wj2*dwjdux + frac2*dwjdux
778 >       dwjduy = frac1*3.0_dp*wj2*dwjduy + frac2*dwjduy
779 >       dwjduz = frac1*3.0_dp*wj2*dwjduz + frac2*dwjduz
780  
781         ! do the torques first since they are easy:
782         ! remember that these are still in the body fixed axes
783  
784 <       txi = 0.5d0*(v0*s*dwidux)*sw
785 <       tyi = 0.5d0*(v0*s*dwiduy)*sw
786 <       tzi = 0.5d0*(v0*s*dwiduz)*sw
784 >       txi = 0.5_dp*(v0*s*dwidux)*sw
785 >       tyi = 0.5_dp*(v0*s*dwiduy)*sw
786 >       tzi = 0.5_dp*(v0*s*dwiduz)*sw
787  
788 <       txj = 0.5d0*(v0*s*dwjdux)*sw
789 <       tyj = 0.5d0*(v0*s*dwjduy)*sw
790 <       tzj = 0.5d0*(v0*s*dwjduz)*sw
788 >       txj = 0.5_dp*(v0*s*dwjdux)*sw
789 >       tyj = 0.5_dp*(v0*s*dwjduy)*sw
790 >       tzj = 0.5_dp*(v0*s*dwjduz)*sw
791  
792         ! go back to lab frame using transpose of rotation matrix:
793  
# Line 821 | Line 878 | contains
878  
879         ! now assemble these with the radial-only terms:
880  
881 <       fxradial = 0.5d0*(v0*dsdr*w*drdx + fxii + fxji)
882 <       fyradial = 0.5d0*(v0*dsdr*w*drdy + fyii + fyji)
883 <       fzradial = 0.5d0*(v0*dsdr*w*drdz + fzii + fzji)
881 >       fxradial = 0.5_dp*(v0*dsdr*w*drdx + fxii + fxji)
882 >       fyradial = 0.5_dp*(v0*dsdr*w*drdy + fyii + fyji)
883 >       fzradial = 0.5_dp*(v0*dsdr*w*drdz + fzii + fzji)
884  
885   #ifdef IS_MPI
886         f_Row(1,atom1) = f_Row(1,atom1) + fxradial

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