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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/sticky.F90 (file contents):
Revision 2723 by chrisfen, Thu Apr 20 21:02:00 2006 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 1.19 2006-04-20 21:02:00 chrisfen Exp $, $Date: 2006-04-20 21:02:00 $, $Name: not supported by cvs2svn $, $Revision: 1.19 $
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 157 | Line 157 | contains
157  
158      rCubVals(1) = rl
159      rCubVals(2) = ru
160 <    sCubVals(1) = 1.0d0
161 <    sCubVals(2) = 0.0d0      
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) = 1.0d0
166 <    spCubVals(2) = 0.0d0      
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.
# Line 307 | Line 307 | contains
307  
308         ! calculate the switching info. from the splines
309         if (me1.eq.me2) then
310 <          s = 0.0d0
311 <          dsdr = 0.0d0
312 <          sp = 0.0d0
313 <          dspdr = 0.0d0
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 = 1.0d0
318 <                dsdr = 0.0d0
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*(2.0d0 * StickyMap(me1)%stickySpline%c(1) + &
326 <                     3.0d0 * 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 = 1.0d0
332 <                dspdr = 0.0d0
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*(2.0d0 * StickyMap(me1)%stickySplineP%c(1) + &
340 <                     3.0d0 * 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
# Line 346 | Line 346 | contains
346            call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr)
347         endif
348  
349 <       wi = 2.0d0*(xi2-yi2)*zi / r3
350 <       wj = 2.0d0*(xj2-yj2)*zj / r3
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(HB_POT,atom1) = pot_row(HB_POT,atom1) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw
367 <          pot_col(HB_POT,atom2) = pot_col(HB_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 505 | 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 552 | Line 552 | contains
552      real (kind=dp), intent(inout) :: s, sp, dsdr, dspdr
553  
554      ! distances must be in angstroms
555 <    s = 0.0d0
556 <    dsdr = 0.0d0
557 <    sp = 0.0d0
558 <    dspdr = 0.0d0
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 = 1.0d0
563 <          dsdr = 0.0d0
562 >          s = 1.0_dp
563 >          dsdr = 0.0_dp
564         else
565 <          s = ((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) / &
565 >          s = ((ru + 2.0_dp*r - 3.0_dp*rl) * (ru-r)**2) / &
566                 ((ru - rl)**3)
567 <          dsdr = 6.0d0*(r-ru)*(r-rl)/((ru - rl)**3)
567 >          dsdr = 6.0_dp*(r-ru)*(r-rl)/((ru - rl)**3)
568         endif
569      endif
570  
571      if (r.lt.rup) then
572         if (r.lt.rlp) then
573 <          sp = 1.0d0      
574 <          dspdr = 0.0d0
573 >          sp = 1.0_dp      
574 >          dspdr = 0.0_dp
575         else
576 <          sp = ((rup + 2.0d0*r - 3.0d0*rlp) * (rup-r)**2) / &
576 >          sp = ((rup + 2.0_dp*r - 3.0_dp*rlp) * (rup-r)**2) / &
577                 ((rup - rlp)**3)
578 <          dspdr = 6.0d0*(r-rup)*(r-rlp)/((rup - rlp)**3)      
578 >          dspdr = 6.0_dp*(r-rup)*(r-rlp)/((rup - rlp)**3)      
579         endif
580      endif
581  
# Line 662 | 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 724 | 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(HB_POT,atom1) = pot_row(HB_POT,atom1) + 0.25d0*(v0*s*w)*sw
743 <         pot_col(HB_POT,atom2) = pot_col(HB_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 )
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*3.0d0*wi2*dwidx + frac2*dwidx
754 <       dwidy = frac1*3.0d0*wi2*dwidy + frac2*dwidy
755 <       dwidz = frac1*3.0d0*wi2*dwidz + frac2*dwidz
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 )
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
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*3.0_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 878 | 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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