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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2156 by chrisfen, Fri Apr 8 22:13:41 2005 UTC vs.
Revision 2251 by chrisfen, Sun May 29 21:16:25 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) :: drdxj, drdyj, drdzj
343 <    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 367 | contains
367      yhat = d(2) * riji
368      zhat = d(3) * riji
369  
366 –    drdxj = xhat
367 –    drdyj = yhat
368 –    drdzj = zhat
369 –
370      !! logicals
371 –
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 399 | 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 432 | Line 433 | contains
433         cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
434      endif
435  
435 –
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 448 | Line 448 | contains
448         uz_j(2) = eFrame(6,atom2)
449         uz_j(3) = eFrame(9,atom2)
450   #endif
451 <       ct_j = uz_j(1)*drdxj + uz_j(2)*drdyj + uz_j(3)*drdzj
451 >       ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
452  
453         if (j_is_SplitDipole) then
454            d_j = ElectrostaticMap(me2)%split_dipole_distance
# Line 484 | 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 + !!$    ebalance = 0.0d0
491 + !!$    ! weaken the dipole interaction at close range for TAP water
492 + !!$    if (j_is_Tap .and. i_is_Tap) then
493 + !!$      call calc_switch(rij, mu_i, switcher, dswitcher)
494 + !!$    endif
495  
496      epot = 0.0_dp
497      dudx = 0.0_dp
# Line 501 | Line 509 | contains
509      if (i_is_Charge) then
510  
511         if (j_is_Charge) then
512 <          
512 >
513            vterm = pre11 * q_i * q_j * riji
514            vpair = vpair + vterm
515            epot = epot + sw*vterm
516  
517            dudr  = - sw * vterm * riji
518  
519 <          dudx = dudx + dudr * drdxj
520 <          dudy = dudy + dudr * drdyj
521 <          dudz = dudz + dudr * drdzj
522 <      
519 >          dudx = dudx + dudr * xhat
520 >          dudy = dudy + dudr * yhat
521 >          dudz = dudz + dudr * zhat
522 >
523         endif
524  
525         if (j_is_Dipole) then
# Line 528 | Line 536 | contains
536            ri2 = ri * ri
537            ri3 = ri2 * ri
538            sc2 = scale * scale
539 <            
539 >
540            pref = pre12 * q_i * mu_j
541            vterm = - pref * ct_j * ri2 * scale
542            vpair = vpair + vterm
# Line 545 | Line 553 | contains
553            duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale
554            duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale
555            duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale
556 <          
556 >
557         endif
558  
559         if (j_is_Quadrupole) then
# Line 557 | Line 565 | contains
565            cz2 = cz_j * cz_j
566  
567  
568 <          pref =  pre14 * q_i / 1.0_dp
568 >          pref =  pre14 * q_i / 3.0_dp
569            vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
570                 qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
571                 qzz_j * (3.0_dp*cz2 - 1.0_dp))
# Line 576 | Line 584 | contains
584                 qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
585                 qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
586                 qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
587 <          
587 >
588            dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat)
589            dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat)
590            dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat)
# Line 591 | Line 599 | contains
599         endif
600  
601      endif
602 <  
602 >
603      if (i_is_Dipole) then
604 <      
604 >
605         if (j_is_Charge) then
606  
607            if (i_is_SplitDipole) then
# Line 608 | Line 616 | contains
616            ri2 = ri * ri
617            ri3 = ri2 * ri
618            sc2 = scale * scale
619 <            
619 >
620            pref = pre12 * q_j * mu_i
621            vterm = pref * ct_i * ri2 * scale
622            vpair = vpair + vterm
# Line 655 | Line 663 | contains
663            vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
664            vpair = vpair + vterm
665            epot = epot + sw * vterm
666 <          
666 >
667            a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
668  
669 <          dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
670 <          dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
671 <          dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
669 >          dudx = dudx + pref*sw*3.0d0*ri4*scale &
670 >                         *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
671 >          dudy = dudy + pref*sw*3.0d0*ri4*scale &
672 >                         *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
673 >          dudz = dudz + pref*sw*3.0d0*ri4*scale &
674 >                         *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
675  
676 <          duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
677 <          duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
678 <          duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
676 >          duduz_i(1) = duduz_i(1) + pref*sw*ri3 &
677 >                                     *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
678 >          duduz_i(2) = duduz_i(2) + pref*sw*ri3 &
679 >                                     *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
680 >          duduz_i(3) = duduz_i(3) + pref*sw*ri3 &
681 >                                     *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
682  
683 <          duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
684 <          duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
685 <          duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
683 >          duduz_j(1) = duduz_j(1) + pref*sw*ri3 &
684 >                                     *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
685 >          duduz_j(2) = duduz_j(2) + pref*sw*ri3 &
686 >                                     *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
687 >          duduz_j(3) = duduz_j(3) + pref*sw*ri3 &
688 >                                     *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
689         endif
690  
691      endif
692  
693      if (i_is_Quadrupole) then
694         if (j_is_Charge) then
695 <          
695 >
696            ri2 = riji * riji
697            ri3 = ri2 * riji
698            ri4 = ri2 * ri2
699            cx2 = cx_i * cx_i
700            cy2 = cy_i * cy_i
701            cz2 = cz_i * cz_i
702 <          
703 <          pref = pre14 * q_j / 1.0_dp
702 >
703 >          pref = pre14 * q_j / 3.0_dp
704            vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
705                 qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
706                 qzz_i * (3.0_dp*cz2 - 1.0_dp))
707            vpair = vpair + vterm
708            epot = epot + sw * vterm
709 <          
709 >
710            dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
711                 qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
712                 qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
# Line 702 | Line 719 | contains
719                 qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
720                 qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
721                 qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
722 <          
722 >
723            dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat)
724            dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat)
725            dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat)
726 <          
726 >
727            duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat)
728            duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat)
729            duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat)
730 <          
730 >
731            duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat)
732            duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat)
733            duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat)
734         endif
735      endif
736 <      
737 <    
736 >
737 >
738      if (do_pot) then
739   #ifdef IS_MPI
740         pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
# Line 726 | Line 743 | contains
743         pot = pot + epot
744   #endif
745      endif
746 <        
746 >
747   #ifdef IS_MPI
748      f_Row(1,atom1) = f_Row(1,atom1) + dudx
749      f_Row(2,atom1) = f_Row(2,atom1) + dudy
750      f_Row(3,atom1) = f_Row(3,atom1) + dudz
751 <    
751 >
752      f_Col(1,atom2) = f_Col(1,atom2) - dudx
753      f_Col(2,atom2) = f_Col(2,atom2) - dudy
754      f_Col(3,atom2) = f_Col(3,atom2) - dudz
755 <    
755 >
756      if (i_is_Dipole .or. i_is_Quadrupole) then
757         t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
758         t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
# Line 770 | Line 787 | contains
787      f(1,atom1) = f(1,atom1) + dudx
788      f(2,atom1) = f(2,atom1) + dudy
789      f(3,atom1) = f(3,atom1) + dudz
790 <    
790 >
791      f(1,atom2) = f(1,atom2) - dudx
792      f(2,atom2) = f(2,atom2) - dudy
793      f(3,atom2) = f(3,atom2) - dudz
794 <    
794 >
795      if (i_is_Dipole .or. i_is_Quadrupole) then
796         t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
797         t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
# Line 806 | Line 823 | contains
823      endif
824  
825   #endif
826 <    
826 >
827   #ifdef IS_MPI
828      id1 = AtomRowToGlobal(atom1)
829      id2 = AtomColToGlobal(atom2)
# Line 816 | Line 833 | contains
833   #endif
834  
835      if (molMembershipList(id1) .ne. molMembershipList(id2)) then
836 <      
836 >
837         fpair(1) = fpair(1) + dudx
838         fpair(2) = fpair(2) + dudy
839         fpair(3) = fpair(3) + dudz
# Line 825 | Line 842 | contains
842  
843      return
844    end subroutine doElectrostaticPair
845 <  
845 >
846 >  !! calculates the switching functions and their derivatives for a given
847 >  subroutine calc_switch(r, mu, scale, dscale)
848 >
849 >    real (kind=dp), intent(in) :: r, mu
850 >    real (kind=dp), intent(inout) :: scale, dscale
851 >    real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal
852 >
853 >    ! distances must be in angstroms
854 >    rl = 2.75d0
855 >    ru = 3.75d0
856 >    mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84
857 >    minRatio = mulow / (mu*mu)
858 >    scaleVal = 1.0d0 - minRatio
859 >    
860 >    if (r.lt.rl) then
861 >       scale = minRatio
862 >       dscale = 0.0d0
863 >    elseif (r.gt.ru) then
864 >       scale = 1.0d0
865 >       dscale = 0.0d0
866 >    else
867 >       scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) &
868 >                        / ((ru - rl)**3)
869 >       dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3)    
870 >    endif
871 >        
872 >    return
873 >  end subroutine calc_switch
874 >
875 >  subroutine destroyElectrostaticTypes()
876 >
877 >    if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
878 >
879 >  end subroutine destroyElectrostaticTypes
880 >
881   end module electrostatic_module

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