ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE-4/src/UseTheForce/DarkSide/sticky.F90
(Generate patch)

Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/sticky.F90 (file contents):
Revision 2229 by chrisfen, Tue May 17 22:35:01 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 1.10 2005-05-17 22:35:01 chrisfen Exp $, $Date: 2005-05-17 22:35:01 $, $Name: not supported by cvs2svn $, $Revision: 1.10 $
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
67    implicit none
68  
69    PRIVATE
70 + #define __FORTRAN90
71 + #include "UseTheForce/DarkSide/fInteractionMap.h"
72  
73    public :: newStickyType
74    public :: do_sticky_pair
75    public :: destroyStickyTypes
76    public :: do_sticky_power_pair
77 +  public :: getStickyCut
78 +  public :: getStickyPowerCut
79  
75 –
80    type :: StickyList
81       integer :: c_ident
82       real( kind = dp ) :: w0 = 0.0_dp
# Line 83 | 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 96 | 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 145 | 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 +
174 +  function getStickyCut(atomID) result(cutValue)
175 +    integer, intent(in) :: atomID
176 +    real(kind=dp) :: cutValue
177 +
178 +    cutValue = StickyMap(atomID)%rbig
179 +  end function getStickyCut
180  
181 +  function getStickyPowerCut(atomID) result(cutValue)
182 +    integer, intent(in) :: atomID
183 +    real(kind=dp) :: cutValue
184 +
185 +    cutValue = StickyMap(atomID)%rbig
186 +  end function getStickyPowerCut
187 +
188    subroutine do_sticky_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, &
189         pot, A, f, t, do_pot)
190  
# Line 188 | 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  
193 –    if (.not.allocated(StickyMap)) then
194 –       call handleError("sticky", "no StickyMap was present before first call of do_sticky_pair!")
195 –       return
196 –    end if
197 –
230   #ifdef IS_MPI
231      me1 = atid_Row(atom1)
232      me2 = atid_Col(atom2)
# Line 272 | Line 304 | contains
304         yj2 = yj*yj
305         zj2 = zj*zj
306  
275 –       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(atom1) = pot_row(atom1) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw
367 <          pot_col(atom2) = pot_col(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 433 | 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 480 | 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)
505 <       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 512 | Line 586 | contains
586      if(allocated(StickyMap)) deallocate(StickyMap)
587    end subroutine destroyStickyTypes
588    
589 <    subroutine do_sticky_power_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, &
589 >  subroutine do_sticky_power_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, &
590         pot, A, f, t, do_pot)
591      !! We assume that the rotation matrices have already been calculated
592      !! and placed in the A array.
593 <
593 >    
594      !! i and j are pointers to the two SSD atoms
595 <
595 >    
596      integer, intent(in) :: atom1, atom2
597      real (kind=dp), intent(inout) :: rij, r2
598      real (kind=dp), dimension(3), intent(in) :: d
# Line 532 | Line 606 | contains
606      real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2
607      real (kind=dp) :: xihat, yihat, zihat, xjhat, yjhat, zjhat
608      real (kind=dp) :: rI, rI2, rI3, rI4, rI5, rI6, rI7, s, sp, dsdr, dspdr
609 <    real (kind=dp) :: wi, wj, w, wip, wjp, wp, wi2, wj2, wip3, wjp3
609 >    real (kind=dp) :: wi, wj, w, wi2, wj2, eScale, v0scale
610      real (kind=dp) :: dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz
537 –    real (kind=dp) :: dwipdx, dwipdy, dwipdz, dwjpdx, dwjpdy, dwjpdz
611      real (kind=dp) :: dwidux, dwiduy, dwiduz, dwjdux, dwjduy, dwjduz
539 –    real (kind=dp) :: dwipdux, dwipduy, dwipduz, dwjpdux, dwjpduy, dwjpduz
540 –    real (kind=dp) :: zif, zis, zjf, zjs, uglyi, uglyj
612      real (kind=dp) :: drdx, drdy, drdz
613      real (kind=dp) :: txi, tyi, tzi, txj, tyj, tzj
614      real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj
# Line 550 | Line 621 | contains
621      integer :: me1, me2
622      real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig
623      real (kind=dp) :: zi3, zi4, zi5, zj3, zj4, zj5
624 <    real (kind=dp) :: frac1, frac2, prodVal
625 <    real (kind=dp) :: prei1, prei2, prei, prej1, prej2, prej
555 <    real (kind=dp) :: walt, walti, waltj, dwaltidx, dwaltidy, dwaltidz
556 <    real (kind=dp) :: dwaltjdx, dwaltjdy, dwaltjdz
557 <    real (kind=dp) :: dwaltidux, dwaltiduy, dwaltiduz
558 <    real (kind=dp) :: dwaltjdux, dwaltjduy, dwaltjduz
559 <    real (kind=dp) :: doSw1idx, doSw1idy, doSw1idz, doSw1jdx, doSw1jdy, doSw1jdz
560 <    real (kind=dp) :: doSw1idux, doSw1iduy, doSw1iduz
561 <    real (kind=dp) :: doSw1jdux, doSw1jduy, doSw1jduz
562 <    real (kind=dp) :: doSw2idx, doSw2idy, doSw2idz, doSw2jdx, doSw2jdy, doSw2jdz
563 <    real (kind=dp) :: doSw2idux, doSw2iduy, doSw2iduz
564 <    real (kind=dp) :: doSw2jdux, doSw2jduy, doSw2jduz
565 <    
624 >    real (kind=dp) :: frac1, frac2
625 >          
626      if (.not.allocated(StickyMap)) then
627         call handleError("sticky", "no StickyMap was present before first call of do_sticky_power_pair!")
628         return
# Line 602 | 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 647 | Line 707 | contains
707         zi2 = zi*zi
708         zi3 = zi2*zi
709         zi4 = zi2*zi2
710 <       zi5 = zi4*zi
710 >       zi5 = zi3*zi2
711         xihat = xi*rI
712         yihat = yi*rI
713         zihat = zi*rI
# Line 657 | Line 717 | contains
717         zj2 = zj*zj
718         zj3 = zj2*zj
719         zj4 = zj2*zj2
720 <       zj5 = zj4*zj
720 >       zj5 = zj3*zj2
721         xjhat = xj*rI
722         yjhat = yj*rI
723         zjhat = zj*rI
724        
725         call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr)
726            
727 <       frac1 = 0.5d0
728 <       frac2 = 0.5d0
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        
673 – !       prodVal = zihat*zjhat
674 – !       if (prodVal .ge. 0.0d0) then
675 – !         wi = 0.0d0
676 – !         wj = 0.0d0
677 – !       endif
678 –
733         wi2 = wi*wi
734         wj2 = wj*wj
735  
736 <       w = frac1*wi*wi2 + frac2*wi + wj*wj2
736 >       w = frac1*wi*wi2 + frac2*wi + frac1*wj*wj2 + frac2*wj + v0p
737  
738 <       zif = zihat - 0.6d0
685 <       zis = zihat + 0.8d0
686 <
687 <       zjf = zjhat - 0.6d0
688 <       zjs = zjhat + 0.8d0
689 <
690 <       wip = zif*zif*zis*zis - w0
691 <       wjp = zjf*zjf*zjs*zjs - w0
692 <       wp = wip + wjp
693 <        
694 <       !wip = zihat - 0.2d0
695 <       !wjp = zjhat - 0.2d0
696 <       !wip3 = wip*wip*wip
697 <       !wjp3 = wjp*wjp*wjp
738 >       vpair = vpair + 0.5_dp*(v0*s*w)
739        
699 –       !wp = wip3*wip + wjp3*wjp
700 –
701 –       vpair = vpair + 0.5d0*(v0*s*w + v0p*sp*wp)
702 –      
740         if (do_pot) then
741   #ifdef IS_MPI
742 <         pot_row(atom1) = pot_row(atom1) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw
743 <         pot_col(atom2) = pot_col(atom2) + 0.25d0*(v0*s*w + v0p*sp*wp)*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 + v0p*sp*wp)*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 )
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 <       uglyi = zif*zif*zis + zif*zis*zis
766 <       uglyj = zjf*zjf*zjs + zjf*zjs*zjs
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 <       dwipdx = -2.0d0*xi*zi*uglyi*rI3
770 <       dwipdy = -2.0d0*yi*zi*uglyi*rI3
771 <       dwipdz = 2.0d0*(rI - zi2*rI3)*uglyi
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 <       dwjpdx = -2.0d0*xj*zj*uglyj*rI3
774 <       dwjpdy = -2.0d0*yj*zj*uglyj*rI3
775 <       dwjpdz = 2.0d0*(rI - zj2*rI3)*uglyj
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 <       !dwipdx = -4.0d0*wip3*zi*xihat
778 <       !dwipdy = -4.0d0*wip3*zi*yihat
779 <       !dwipdz = -4.0d0*wip3*(zi2 - 1.0d0)*rI
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  
743 –       !dwjpdx = -4.0d0*wjp3*zj*xjhat
744 –       !dwjpdy = -4.0d0*wjp3*zj*yjhat
745 –       !dwjpdz = -4.0d0*wjp3*(zj2 - 1.0d0)*rI
746 –      
747 –       !dwipdx = 0.0d0
748 –       !dwipdy = 0.0d0
749 –       !dwipdz = 0.0d0
750 –
751 –       !dwjpdx = 0.0d0
752 –       !dwjpdy = 0.0d0
753 –       !dwjpdz = 0.0d0
754 –      
755 –       dwidux = ( 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))*rI3 )
756 –       dwiduy = ( 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))*rI3 )
757 –       dwiduz = ( -8.0d0*xi*yi*zi*rI3 )
758 –
759 –       dwidux = frac1*3.0d0*wi2*dwidux + frac2*dwidux
760 –       dwiduy = frac1*3.0d0*wi2*dwiduy + frac2*dwiduy
761 –       dwiduz = frac1*3.0d0*wi2*dwiduz + frac2*dwiduz
762 –
763 –       dwjdux = ( 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))*rI3 )
764 –       dwjduy = ( 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))*rI3 )
765 –       dwjduz = ( -8.0d0*xj*yj*zj*rI3 )
766 –
767 –       dwjdux = frac1*3.0d0*wj2*dwjdux + frac2*dwjdux
768 –       dwjduy = frac1*3.0d0*wj2*dwjduy + frac2*dwjduy
769 –       dwjduz = frac1*3.0d0*wj2*dwjduz + frac2*dwjduz
770 –
771 –       dwipdux =  2.0d0*yi*uglyi*rI
772 –       dwipduy = -2.0d0*xi*uglyi*rI
773 –       dwipduz =  0.0d0
774 –
775 –       dwjpdux =  2.0d0*yj*uglyj*rI
776 –       dwjpduy = -2.0d0*xj*uglyj*rI
777 –       dwjpduz =  0.0d0
778 –
779 –       !dwipdux =  4.0d0*wip3*yihat
780 –       !dwipduy = -4.0d0*wip3*xihat
781 –       !dwipduz =  0.0d0
782 –
783 –       !dwjpdux =  4.0d0*wjp3*yjhat
784 –       !dwjpduy = -4.0d0*wjp3*xjhat
785 –       !dwjpduz =  0.0d0
786 –
787 –       !dwipdux = 0.0d0
788 –       !dwipduy = 0.0d0
789 –       !dwipduz = 0.0d0
790 –
791 –       !dwjpdux = 0.0d0
792 –       !dwjpduy = 0.0d0
793 –       !dwjpduz = 0.0d0
794 –      
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 + v0p*sp*dwipdux)*sw
785 <       tyi = 0.5d0*(v0*s*dwiduy + v0p*sp*dwipduy)*sw
786 <       tzi = 0.5d0*(v0*s*dwiduz + v0p*sp*dwipduz)*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 + v0p*sp*dwjpdux)*sw
789 <       tyj = 0.5d0*(v0*s*dwjduy + v0p*sp*dwjpduy)*sw
790 <       tzj = 0.5d0*(v0*s*dwjduz + v0p*sp*dwjpduz)*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 832 | Line 818 | contains
818  
819         ! first rotate the i terms back into the lab frame:
820  
821 <       radcomxi = (v0*s*dwidx+v0p*sp*dwipdx)*sw
822 <       radcomyi = (v0*s*dwidy+v0p*sp*dwipdy)*sw
823 <       radcomzi = (v0*s*dwidz+v0p*sp*dwipdz)*sw
821 >       radcomxi = (v0*s*dwidx)*sw
822 >       radcomyi = (v0*s*dwidy)*sw
823 >       radcomzi = (v0*s*dwidz)*sw
824  
825 <       radcomxj = (v0*s*dwjdx+v0p*sp*dwjpdx)*sw
826 <       radcomyj = (v0*s*dwjdy+v0p*sp*dwjpdy)*sw
827 <       radcomzj = (v0*s*dwjdz+v0p*sp*dwjpdz)*sw
825 >       radcomxj = (v0*s*dwjdx)*sw
826 >       radcomyj = (v0*s*dwjdy)*sw
827 >       radcomzj = (v0*s*dwjdz)*sw
828  
829   #ifdef IS_MPI    
830         fxii = a_Row(1,atom1)*(radcomxi) + &
# Line 892 | Line 878 | contains
878  
879         ! now assemble these with the radial-only terms:
880  
881 <       fxradial = 0.5d0*((v0*dsdr*w + v0p*dspdr*wp)*drdx + fxii + fxji)
882 <       fyradial = 0.5d0*((v0*dsdr*w + v0p*dspdr*wp)*drdy + fyii + fyji)
883 <       fzradial = 0.5d0*((v0*dsdr*w + v0p*dspdr*wp)*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

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines