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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2162 by chrisfen, Mon Apr 11 20:19:22 2005 UTC vs.
Revision 2229 by chrisfen, Tue May 17 22:35:01 2005 UTC

# Line 40 | Line 40 | module electrostatic_module
40   !!
41  
42   module electrostatic_module
43 <  
43 >
44    use force_globals
45    use definitions
46    use atype_module
# Line 77 | Line 77 | module electrostatic_module
77    public :: getCharge
78    public :: getDipoleMoment
79    public :: pre22
80 +  public :: destroyElectrostaticTypes
81  
82    type :: Electrostatic
83       integer :: c_ident
# Line 84 | Line 85 | module electrostatic_module
85       logical :: is_Dipole = .false.
86       logical :: is_SplitDipole = .false.
87       logical :: is_Quadrupole = .false.
88 +     logical :: is_Tap = .false.
89       real(kind=DP) :: charge = 0.0_DP
90       real(kind=DP) :: dipole_moment = 0.0_DP
91       real(kind=DP) :: split_dipole_distance = 0.0_DP
# Line 95 | Line 97 | contains
97   contains
98  
99    subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
100 <       is_SplitDipole, is_Quadrupole, status)
101 <    
100 >       is_SplitDipole, is_Quadrupole, is_Tap, status)
101 >
102      integer, intent(in) :: c_ident
103      logical, intent(in) :: is_Charge
104      logical, intent(in) :: is_Dipole
105      logical, intent(in) :: is_SplitDipole
106      logical, intent(in) :: is_Quadrupole
107 +    logical, intent(in) :: is_Tap
108      integer, intent(out) :: status
109      integer :: nAtypes, myATID, i, j
110  
111      status = 0
112      myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
113 <    
113 >
114      !! Be simple-minded and assume that we need an ElectrostaticMap that
115      !! is the same size as the total number of atom types
116  
117      if (.not.allocated(ElectrostaticMap)) then
118 <      
118 >
119         nAtypes = getSize(atypes)
120 <    
120 >
121         if (nAtypes == 0) then
122            status = -1
123            return
124         end if
125 <      
125 >
126         if (.not. allocated(ElectrostaticMap)) then
127            allocate(ElectrostaticMap(nAtypes))
128         endif
129 <      
129 >
130      end if
131  
132      if (myATID .gt. size(ElectrostaticMap)) then
133         status = -1
134         return
135      endif
136 <    
136 >
137      ! set the values for ElectrostaticMap for this atom type:
138  
139      ElectrostaticMap(myATID)%c_ident = c_ident
# Line 138 | Line 141 | contains
141      ElectrostaticMap(myATID)%is_Dipole = is_Dipole
142      ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole
143      ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole
144 <    
144 >    ElectrostaticMap(myATID)%is_Tap = is_Tap
145 >
146    end subroutine newElectrostaticType
147  
148    subroutine setCharge(c_ident, charge, status)
# Line 166 | Line 170 | contains
170         call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!")
171         status = -1
172         return
173 <    endif      
173 >    endif
174  
175      ElectrostaticMap(myATID)%charge = charge
176    end subroutine setCharge
# Line 257 | Line 261 | contains
261         status = -1
262         return
263      endif
264 <    
264 >
265      do i = 1, 3
266 <          ElectrostaticMap(myATID)%quadrupole_moments(i) = &
267 <               quadrupole_moments(i)
268 <       enddo
266 >       ElectrostaticMap(myATID)%quadrupole_moments(i) = &
267 >            quadrupole_moments(i)
268 >    enddo
269  
270    end subroutine setQuadrupoleMoments
271  
272 <  
272 >
273    function getCharge(atid) result (c)
274      integer, intent(in) :: atid
275      integer :: localError
276      real(kind=dp) :: c
277 <    
277 >
278      if (.not.allocated(ElectrostaticMap)) then
279         call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!")
280         return
281      end if
282 <    
282 >
283      if (.not.ElectrostaticMap(atid)%is_Charge) then
284         call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!")
285         return
286      endif
287 <    
287 >
288      c = ElectrostaticMap(atid)%charge
289    end function getCharge
290  
# Line 288 | Line 292 | contains
292      integer, intent(in) :: atid
293      integer :: localError
294      real(kind=dp) :: dm
295 <    
295 >
296      if (.not.allocated(ElectrostaticMap)) then
297         call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!")
298         return
299      end if
300 <    
300 >
301      if (.not.ElectrostaticMap(atid)%is_Dipole) then
302         call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!")
303         return
304      endif
305 <    
305 >
306      dm = ElectrostaticMap(atid)%dipole_moment
307    end function getDipoleMoment
308  
309    subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
310         vpair, fpair, pot, eFrame, f, t, do_pot)
311 <    
311 >
312      logical, intent(in) :: do_pot
313 <    
313 >
314      integer, intent(in) :: atom1, atom2
315      integer :: localError
316  
# Line 319 | Line 323 | contains
323      real( kind = dp ), dimension(9,nLocal) :: eFrame
324      real( kind = dp ), dimension(3,nLocal) :: f
325      real( kind = dp ), dimension(3,nLocal) :: t
326 <    
326 >
327      real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
328      real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j
329      real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i
# Line 327 | Line 331 | contains
331  
332      logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole
333      logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole
334 +    logical :: i_is_Tap, j_is_Tap
335      integer :: me1, me2, id1, id2
336      real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j
337      real (kind=dp) :: qxx_i, qyy_i, qzz_i
# Line 339 | Line 344 | contains
344      real (kind=dp) :: pref, vterm, epot, dudr    
345      real (kind=dp) :: xhat, yhat, zhat
346      real (kind=dp) :: dudx, dudy, dudz
347 <    real (kind=dp) :: scale, sc2, bigR
347 >    real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher
348  
349      if (.not.allocated(ElectrostaticMap)) then
350         call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
# Line 363 | Line 368 | contains
368      zhat = d(3) * riji
369  
370      !! logicals
366 –
371      i_is_Charge = ElectrostaticMap(me1)%is_Charge
372      i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
373      i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole
374      i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole
375 +    i_is_Tap = ElectrostaticMap(me1)%is_Tap
376  
377      j_is_Charge = ElectrostaticMap(me2)%is_Charge
378      j_is_Dipole = ElectrostaticMap(me2)%is_Dipole
379      j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole
380      j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole
381 +    j_is_Tap = ElectrostaticMap(me2)%is_Tap
382  
383      if (i_is_Charge) then
384         q_i = ElectrostaticMap(me1)%charge      
385      endif
386 <    
386 >
387      if (i_is_Dipole) then
388         mu_i = ElectrostaticMap(me1)%dipole_moment
389   #ifdef IS_MPI
# Line 394 | Line 400 | contains
400         if (i_is_SplitDipole) then
401            d_i = ElectrostaticMap(me1)%split_dipole_distance
402         endif
403 <      
403 >
404      endif
405  
406      if (i_is_Quadrupole) then
# Line 427 | Line 433 | contains
433         cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
434      endif
435  
430 –
436      if (j_is_Charge) then
437         q_j = ElectrostaticMap(me2)%charge      
438      endif
439 <    
439 >
440      if (j_is_Dipole) then
441         mu_j = ElectrostaticMap(me2)%dipole_moment
442   #ifdef IS_MPI
# Line 479 | Line 484 | contains
484         cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
485         cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
486      endif
487 +    
488 +    switcher = 1.0d0
489 +    dswitcher = 0.0d0
490 + !    if (j_is_Tap .and. i_is_Tap) then
491 + !      call calc_switch(rij, mu_i, switcher, dswitcher)
492 + !    endif
493  
494      epot = 0.0_dp
495      dudx = 0.0_dp
# Line 496 | Line 507 | contains
507      if (i_is_Charge) then
508  
509         if (j_is_Charge) then
510 <          
510 >
511            vterm = pre11 * q_i * q_j * riji
512            vpair = vpair + vterm
513            epot = epot + sw*vterm
# Line 506 | Line 517 | contains
517            dudx = dudx + dudr * xhat
518            dudy = dudy + dudr * yhat
519            dudz = dudz + dudr * zhat
520 <      
520 >
521         endif
522  
523         if (j_is_Dipole) then
# Line 523 | Line 534 | contains
534            ri2 = ri * ri
535            ri3 = ri2 * ri
536            sc2 = scale * scale
537 <            
537 >
538            pref = pre12 * q_i * mu_j
539            vterm = - pref * ct_j * ri2 * scale
540            vpair = vpair + vterm
# Line 540 | Line 551 | contains
551            duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale
552            duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale
553            duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale
554 <          
554 >
555         endif
556  
557         if (j_is_Quadrupole) then
# Line 571 | Line 582 | contains
582                 qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
583                 qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
584                 qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
585 <          
585 >
586            dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat)
587            dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat)
588            dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat)
# Line 586 | Line 597 | contains
597         endif
598  
599      endif
600 <  
600 >
601      if (i_is_Dipole) then
602 <      
602 >
603         if (j_is_Charge) then
604  
605            if (i_is_SplitDipole) then
# Line 603 | Line 614 | contains
614            ri2 = ri * ri
615            ri3 = ri2 * ri
616            sc2 = scale * scale
617 <            
617 >
618            pref = pre12 * q_j * mu_i
619            vterm = pref * ct_i * ri2 * scale
620            vpair = vpair + vterm
# Line 650 | Line 661 | contains
661            vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
662            vpair = vpair + vterm
663            epot = epot + sw * vterm
664 <          
664 >
665            a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
666  
667 <          dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
668 <          dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
669 <          dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
667 >          dudx = dudx + switcher*pref*sw*3.0d0*ri4*scale &
668 >                         *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) + vterm*dswitcher
669 >          dudy = dudy + switcher*pref*sw*3.0d0*ri4*scale &
670 >                         *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) + vterm*dswitcher
671 >          dudz = dudz + switcher*pref*sw*3.0d0*ri4*scale &
672 >                         *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) + vterm*dswitcher
673  
674 <          duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
675 <          duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
676 <          duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
674 >          duduz_i(1) = duduz_i(1) + switcher*pref*sw*ri3 &
675 >                                     *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
676 >          duduz_i(2) = duduz_i(2) + switcher*pref*sw*ri3 &
677 >                                     *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
678 >          duduz_i(3) = duduz_i(3) + switcher*pref*sw*ri3 &
679 >                                     *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
680  
681 <          duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
682 <          duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
683 <          duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
681 >          duduz_j(1) = duduz_j(1) + switcher*pref*sw*ri3 &
682 >                                     *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
683 >          duduz_j(2) = duduz_j(2) + switcher*pref*sw*ri3 &
684 >                                     *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
685 >          duduz_j(3) = duduz_j(3) + switcher*pref*sw*ri3 &
686 >                                     *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
687         endif
688  
689      endif
690  
691      if (i_is_Quadrupole) then
692         if (j_is_Charge) then
693 <          
693 >
694            ri2 = riji * riji
695            ri3 = ri2 * riji
696            ri4 = ri2 * ri2
697            cx2 = cx_i * cx_i
698            cy2 = cy_i * cy_i
699            cz2 = cz_i * cz_i
700 <          
700 >
701            pref = pre14 * q_j / 3.0_dp
702            vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
703                 qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
704                 qzz_i * (3.0_dp*cz2 - 1.0_dp))
705            vpair = vpair + vterm
706            epot = epot + sw * vterm
707 <          
707 >
708            dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
709                 qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
710                 qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
# Line 697 | Line 717 | contains
717                 qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
718                 qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
719                 qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
720 <          
720 >
721            dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat)
722            dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat)
723            dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat)
724 <          
724 >
725            duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat)
726            duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat)
727            duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat)
728 <          
728 >
729            duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat)
730            duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat)
731            duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat)
732         endif
733      endif
734 <      
735 <    
734 >
735 >
736      if (do_pot) then
737   #ifdef IS_MPI
738         pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
# Line 721 | Line 741 | contains
741         pot = pot + epot
742   #endif
743      endif
744 <        
744 >
745   #ifdef IS_MPI
746      f_Row(1,atom1) = f_Row(1,atom1) + dudx
747      f_Row(2,atom1) = f_Row(2,atom1) + dudy
748      f_Row(3,atom1) = f_Row(3,atom1) + dudz
749 <    
749 >
750      f_Col(1,atom2) = f_Col(1,atom2) - dudx
751      f_Col(2,atom2) = f_Col(2,atom2) - dudy
752      f_Col(3,atom2) = f_Col(3,atom2) - dudz
753 <    
753 >
754      if (i_is_Dipole .or. i_is_Quadrupole) then
755         t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
756         t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
# Line 765 | Line 785 | contains
785      f(1,atom1) = f(1,atom1) + dudx
786      f(2,atom1) = f(2,atom1) + dudy
787      f(3,atom1) = f(3,atom1) + dudz
788 <    
788 >
789      f(1,atom2) = f(1,atom2) - dudx
790      f(2,atom2) = f(2,atom2) - dudy
791      f(3,atom2) = f(3,atom2) - dudz
792 <    
792 >
793      if (i_is_Dipole .or. i_is_Quadrupole) then
794         t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
795         t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
# Line 801 | Line 821 | contains
821      endif
822  
823   #endif
824 <    
824 >
825   #ifdef IS_MPI
826      id1 = AtomRowToGlobal(atom1)
827      id2 = AtomColToGlobal(atom2)
# Line 811 | Line 831 | contains
831   #endif
832  
833      if (molMembershipList(id1) .ne. molMembershipList(id2)) then
834 <      
834 >
835         fpair(1) = fpair(1) + dudx
836         fpair(2) = fpair(2) + dudy
837         fpair(3) = fpair(3) + dudz
# Line 820 | Line 840 | contains
840  
841      return
842    end subroutine doElectrostaticPair
843 <  
843 >
844 >  !! calculates the switching functions and their derivatives for a given
845 >  subroutine calc_switch(r, mu, scale, dscale)
846 >
847 >    real (kind=dp), intent(in) :: r, mu
848 >    real (kind=dp), intent(inout) :: scale, dscale
849 >    real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal
850 >
851 >    ! distances must be in angstroms
852 >    rl = 2.75d0
853 >    ru = 2.85d0
854 >    mulow = 3.3856d0 ! 1.84 * 1.84
855 >    minRatio = mulow / (mu*mu)
856 >    scaleVal = 1.0d0 - minRatio
857 >    
858 >    if (r.lt.rl) then
859 >       scale = minRatio
860 >       dscale = 0.0d0
861 >    elseif (r.gt.ru) then
862 >       scale = 1.0d0
863 >       dscale = 0.0d0
864 >    else
865 >       scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) &
866 >                        / ((ru - rl)**3)
867 >       dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3)    
868 >    endif
869 >        
870 >    return
871 >  end subroutine calc_switch
872 >
873 >  subroutine destroyElectrostaticTypes()
874 >
875 >    if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
876 >
877 >  end subroutine destroyElectrostaticTypes
878 >
879   end module electrostatic_module

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