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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 2231 by chrisfen, Wed May 18 18:31:40 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 <    
310 >       vpair, fpair, pot, eFrame, f, t, do_pot, ebalance)
311 >
312      logical, intent(in) :: do_pot
313 <    
313 >
314      integer, intent(in) :: atom1, atom2
315      integer :: localError
316  
# Line 314 | Line 318 | contains
318      real(kind=dp), intent(in), dimension(3) :: d
319      real(kind=dp), intent(inout) :: vpair
320      real(kind=dp), intent(inout), dimension(3) :: fpair
321 +    real(kind=dp), intent(inout) :: ebalance
322  
323      real( kind = dp ) :: pot
324      real( kind = dp ), dimension(9,nLocal) :: eFrame
325      real( kind = dp ), dimension(3,nLocal) :: f
326      real( kind = dp ), dimension(3,nLocal) :: t
327 <    
327 >
328      real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
329      real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j
330      real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i
# Line 327 | Line 332 | contains
332  
333      logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole
334      logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole
335 +    logical :: i_is_Tap, j_is_Tap
336      integer :: me1, me2, id1, id2
337      real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j
338      real (kind=dp) :: qxx_i, qyy_i, qzz_i
# Line 339 | Line 345 | contains
345      real (kind=dp) :: pref, vterm, epot, dudr    
346      real (kind=dp) :: xhat, yhat, zhat
347      real (kind=dp) :: dudx, dudy, dudz
348 <    real (kind=dp) :: drdxj, drdyj, drdzj
343 <    real (kind=dp) :: scale, sc2, bigR
348 >    real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher
349  
350      if (.not.allocated(ElectrostaticMap)) then
351         call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
# Line 363 | Line 368 | contains
368      yhat = d(2) * riji
369      zhat = d(3) * riji
370  
366 –    drdxj = xhat
367 –    drdyj = yhat
368 –    drdzj = zhat
369 –
371      !! logicals
371 –
372      i_is_Charge = ElectrostaticMap(me1)%is_Charge
373      i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
374      i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole
375      i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole
376 +    i_is_Tap = ElectrostaticMap(me1)%is_Tap
377  
378      j_is_Charge = ElectrostaticMap(me2)%is_Charge
379      j_is_Dipole = ElectrostaticMap(me2)%is_Dipole
380      j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole
381      j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole
382 +    j_is_Tap = ElectrostaticMap(me2)%is_Tap
383  
384      if (i_is_Charge) then
385         q_i = ElectrostaticMap(me1)%charge      
386      endif
387 <    
387 >
388      if (i_is_Dipole) then
389         mu_i = ElectrostaticMap(me1)%dipole_moment
390   #ifdef IS_MPI
# Line 399 | Line 401 | contains
401         if (i_is_SplitDipole) then
402            d_i = ElectrostaticMap(me1)%split_dipole_distance
403         endif
404 <      
404 >
405      endif
406  
407      if (i_is_Quadrupole) then
# Line 432 | Line 434 | contains
434         cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
435      endif
436  
435 –
437      if (j_is_Charge) then
438         q_j = ElectrostaticMap(me2)%charge      
439      endif
440 <    
440 >
441      if (j_is_Dipole) then
442         mu_j = ElectrostaticMap(me2)%dipole_moment
443   #ifdef IS_MPI
# Line 448 | Line 449 | contains
449         uz_j(2) = eFrame(6,atom2)
450         uz_j(3) = eFrame(9,atom2)
451   #endif
452 <       ct_j = uz_j(1)*drdxj + uz_j(2)*drdyj + uz_j(3)*drdzj
452 >       ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
453  
454         if (j_is_SplitDipole) then
455            d_j = ElectrostaticMap(me2)%split_dipole_distance
# Line 484 | Line 485 | contains
485         cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
486         cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
487      endif
488 +    
489 +    switcher = 1.0d0
490 +    dswitcher = 0.0d0
491 +    ebalance = 0.0d0
492 +    ! weaken the dipole interaction at close range for TAP water
493 + !    if (j_is_Tap .and. i_is_Tap) then
494 + !      call calc_switch(rij, mu_i, switcher, dswitcher)
495 + !    endif
496  
497      epot = 0.0_dp
498      dudx = 0.0_dp
# Line 501 | Line 510 | contains
510      if (i_is_Charge) then
511  
512         if (j_is_Charge) then
513 <          
513 >
514            vterm = pre11 * q_i * q_j * riji
515            vpair = vpair + vterm
516            epot = epot + sw*vterm
517  
518            dudr  = - sw * vterm * riji
519  
520 <          dudx = dudx + dudr * drdxj
521 <          dudy = dudy + dudr * drdyj
522 <          dudz = dudz + dudr * drdzj
523 <      
520 >          dudx = dudx + dudr * xhat
521 >          dudy = dudy + dudr * yhat
522 >          dudz = dudz + dudr * zhat
523 >
524         endif
525  
526         if (j_is_Dipole) then
# Line 528 | Line 537 | contains
537            ri2 = ri * ri
538            ri3 = ri2 * ri
539            sc2 = scale * scale
540 <            
540 >
541            pref = pre12 * q_i * mu_j
542            vterm = - pref * ct_j * ri2 * scale
543            vpair = vpair + vterm
# Line 545 | Line 554 | contains
554            duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale
555            duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale
556            duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale
557 <          
557 >
558         endif
559  
560         if (j_is_Quadrupole) then
# Line 557 | Line 566 | contains
566            cz2 = cz_j * cz_j
567  
568  
569 <          pref =  pre14 * q_i / 1.0_dp
569 >          pref =  pre14 * q_i / 3.0_dp
570            vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
571                 qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
572                 qzz_j * (3.0_dp*cz2 - 1.0_dp))
# Line 576 | Line 585 | contains
585                 qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
586                 qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
587                 qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
588 <          
588 >
589            dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat)
590            dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat)
591            dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat)
# Line 591 | Line 600 | contains
600         endif
601  
602      endif
603 <  
603 >
604      if (i_is_Dipole) then
605 <      
605 >
606         if (j_is_Charge) then
607  
608            if (i_is_SplitDipole) then
# Line 608 | Line 617 | contains
617            ri2 = ri * ri
618            ri3 = ri2 * ri
619            sc2 = scale * scale
620 <            
620 >
621            pref = pre12 * q_j * mu_i
622            vterm = pref * ct_i * ri2 * scale
623            vpair = vpair + vterm
# Line 653 | Line 662 | contains
662  
663            pref = pre22 * mu_i * mu_j
664            vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
665 <          vpair = vpair + vterm
666 <          epot = epot + sw * vterm
667 <          
665 >          ebalance = vterm * (1.0d0 - switcher)
666 >          vpair = vpair + switcher * vterm
667 >          epot = epot + sw * switcher * vterm
668 >
669            a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
670  
671 <          dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
672 <          dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
673 <          dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
671 >          dudx = dudx + switcher*pref*sw*3.0d0*ri4*scale &
672 >                         *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) + vterm*dswitcher
673 >          dudy = dudy + switcher*pref*sw*3.0d0*ri4*scale &
674 >                         *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) + vterm*dswitcher
675 >          dudz = dudz + switcher*pref*sw*3.0d0*ri4*scale &
676 >                         *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) + vterm*dswitcher
677  
678 <          duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
679 <          duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
680 <          duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
678 >          duduz_i(1) = duduz_i(1) + switcher*pref*sw*ri3 &
679 >                                     *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
680 >          duduz_i(2) = duduz_i(2) + switcher*pref*sw*ri3 &
681 >                                     *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
682 >          duduz_i(3) = duduz_i(3) + switcher*pref*sw*ri3 &
683 >                                     *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
684  
685 <          duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
686 <          duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
687 <          duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
685 >          duduz_j(1) = duduz_j(1) + switcher*pref*sw*ri3 &
686 >                                     *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
687 >          duduz_j(2) = duduz_j(2) + switcher*pref*sw*ri3 &
688 >                                     *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
689 >          duduz_j(3) = duduz_j(3) + switcher*pref*sw*ri3 &
690 >                                     *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
691         endif
692  
693      endif
694  
695      if (i_is_Quadrupole) then
696         if (j_is_Charge) then
697 <          
697 >
698            ri2 = riji * riji
699            ri3 = ri2 * riji
700            ri4 = ri2 * ri2
701            cx2 = cx_i * cx_i
702            cy2 = cy_i * cy_i
703            cz2 = cz_i * cz_i
704 <          
705 <          pref = pre14 * q_j / 1.0_dp
704 >
705 >          pref = pre14 * q_j / 3.0_dp
706            vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
707                 qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
708                 qzz_i * (3.0_dp*cz2 - 1.0_dp))
709            vpair = vpair + vterm
710            epot = epot + sw * vterm
711 <          
711 >
712            dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
713                 qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
714                 qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
# Line 702 | Line 721 | contains
721                 qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
722                 qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
723                 qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
724 <          
724 >
725            dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat)
726            dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat)
727            dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat)
728 <          
728 >
729            duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat)
730            duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat)
731            duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat)
732 <          
732 >
733            duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat)
734            duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat)
735            duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat)
736         endif
737      endif
738 <      
739 <    
738 >
739 >
740      if (do_pot) then
741   #ifdef IS_MPI
742         pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
# Line 726 | Line 745 | contains
745         pot = pot + epot
746   #endif
747      endif
748 <        
748 >
749   #ifdef IS_MPI
750      f_Row(1,atom1) = f_Row(1,atom1) + dudx
751      f_Row(2,atom1) = f_Row(2,atom1) + dudy
752      f_Row(3,atom1) = f_Row(3,atom1) + dudz
753 <    
753 >
754      f_Col(1,atom2) = f_Col(1,atom2) - dudx
755      f_Col(2,atom2) = f_Col(2,atom2) - dudy
756      f_Col(3,atom2) = f_Col(3,atom2) - dudz
757 <    
757 >
758      if (i_is_Dipole .or. i_is_Quadrupole) then
759         t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
760         t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
# Line 770 | Line 789 | contains
789      f(1,atom1) = f(1,atom1) + dudx
790      f(2,atom1) = f(2,atom1) + dudy
791      f(3,atom1) = f(3,atom1) + dudz
792 <    
792 >
793      f(1,atom2) = f(1,atom2) - dudx
794      f(2,atom2) = f(2,atom2) - dudy
795      f(3,atom2) = f(3,atom2) - dudz
796 <    
796 >
797      if (i_is_Dipole .or. i_is_Quadrupole) then
798         t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
799         t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
# Line 806 | Line 825 | contains
825      endif
826  
827   #endif
828 <    
828 >
829   #ifdef IS_MPI
830      id1 = AtomRowToGlobal(atom1)
831      id2 = AtomColToGlobal(atom2)
# Line 816 | Line 835 | contains
835   #endif
836  
837      if (molMembershipList(id1) .ne. molMembershipList(id2)) then
838 <      
838 >
839         fpair(1) = fpair(1) + dudx
840         fpair(2) = fpair(2) + dudy
841         fpair(3) = fpair(3) + dudz
# Line 825 | Line 844 | contains
844  
845      return
846    end subroutine doElectrostaticPair
847 <  
847 >
848 >  !! calculates the switching functions and their derivatives for a given
849 >  subroutine calc_switch(r, mu, scale, dscale)
850 >
851 >    real (kind=dp), intent(in) :: r, mu
852 >    real (kind=dp), intent(inout) :: scale, dscale
853 >    real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal
854 >
855 >    ! distances must be in angstroms
856 >    rl = 2.75d0
857 >    ru = 3.75d0
858 >    mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84
859 >    minRatio = mulow / (mu*mu)
860 >    scaleVal = 1.0d0 - minRatio
861 >    
862 >    if (r.lt.rl) then
863 >       scale = minRatio
864 >       dscale = 0.0d0
865 >    elseif (r.gt.ru) then
866 >       scale = 1.0d0
867 >       dscale = 0.0d0
868 >    else
869 >       scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) &
870 >                        / ((ru - rl)**3)
871 >       dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3)    
872 >    endif
873 >        
874 >    return
875 >  end subroutine calc_switch
876 >
877 >  subroutine destroyElectrostaticTypes()
878 >
879 >    if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
880 >
881 >  end subroutine destroyElectrostaticTypes
882 >
883   end module electrostatic_module

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