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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2118 by gezelter, Fri Mar 11 15:53:18 2005 UTC vs.
Revision 2279 by chrisfen, Tue Aug 30 18:23:50 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 76 | Line 76 | module electrostatic_module
76    public :: doElectrostaticPair
77    public :: getCharge
78    public :: getDipoleMoment
79 +  public :: pre22
80 +  public :: destroyElectrostaticTypes
81  
82    type :: Electrostatic
83       integer :: c_ident
# Line 83 | 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 94 | 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 137 | 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 165 | 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 256 | 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 287 | 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, corrMethod)
311 >
312      logical, intent(in) :: do_pot
313 <    
313 >
314      integer, intent(in) :: atom1, atom2
315      integer :: localError
316 +    integer, intent(in) :: corrMethod
317  
318      real(kind=dp), intent(in) :: rij, r2, sw
319      real(kind=dp), intent(in), dimension(3) :: d
# Line 318 | Line 324 | contains
324      real( kind = dp ), dimension(9,nLocal) :: eFrame
325      real( kind = dp ), dimension(3,nLocal) :: f
326      real( kind = dp ), dimension(3,nLocal) :: t
321 –    
322 –    real (kind = dp), dimension(3) :: ul_i
323 –    real (kind = dp), dimension(3) :: ul_j
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
331 +    real (kind = dp), dimension(3) :: dudux_j, duduy_j, duduz_j
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 +    logical :: use_damped_wolf, use_undamped_wolf
337      integer :: me1, me2, id1, id2
338      real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j
339 +    real (kind=dp) :: qxx_i, qyy_i, qzz_i
340 +    real (kind=dp) :: qxx_j, qyy_j, qzz_j
341 +    real (kind=dp) :: cx_i, cy_i, cz_i
342 +    real (kind=dp) :: cx_j, cy_j, cz_j
343 +    real (kind=dp) :: cx2, cy2, cz2
344      real (kind=dp) :: ct_i, ct_j, ct_ij, a1
345      real (kind=dp) :: riji, ri, ri2, ri3, ri4
346      real (kind=dp) :: pref, vterm, epot, dudr    
347      real (kind=dp) :: xhat, yhat, zhat
348      real (kind=dp) :: dudx, dudy, dudz
349 <    real (kind=dp) :: drdxj, drdyj, drdzj
335 <    real (kind=dp) :: duduix, duduiy, duduiz, dudujx, dudujy, dudujz
336 <    real (kind=dp) :: scale, sc2, bigR
349 >    real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher
350  
351 +    use_damped_wolf = .false.
352 +    use_undamped_wolf = .false.
353 +    if (corrMethod .eq. 1) then
354 +       use_undamped_wolf = .true.
355 +    elseif (corrMethod .eq. 2) then
356 +       use_damped_wolf = .true.
357 +    endif
358 +
359      if (.not.allocated(ElectrostaticMap)) then
360         call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
361         return
# Line 356 | Line 377 | contains
377      yhat = d(2) * riji
378      zhat = d(3) * riji
379  
359 –    drdxj = xhat
360 –    drdyj = yhat
361 –    drdzj = zhat
362 –
380      !! logicals
364 –
381      i_is_Charge = ElectrostaticMap(me1)%is_Charge
382      i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
383      i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole
384      i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole
385 +    i_is_Tap = ElectrostaticMap(me1)%is_Tap
386  
387      j_is_Charge = ElectrostaticMap(me2)%is_Charge
388      j_is_Dipole = ElectrostaticMap(me2)%is_Dipole
389      j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole
390      j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole
391 +    j_is_Tap = ElectrostaticMap(me2)%is_Tap
392  
393      if (i_is_Charge) then
394         q_i = ElectrostaticMap(me1)%charge      
395      endif
396 <    
396 >
397      if (i_is_Dipole) then
398         mu_i = ElectrostaticMap(me1)%dipole_moment
399   #ifdef IS_MPI
400 <       ul_i(1) = eFrame_Row(3,atom1)
401 <       ul_i(2) = eFrame_Row(6,atom1)
402 <       ul_i(3) = eFrame_Row(9,atom1)
400 >       uz_i(1) = eFrame_Row(3,atom1)
401 >       uz_i(2) = eFrame_Row(6,atom1)
402 >       uz_i(3) = eFrame_Row(9,atom1)
403   #else
404 <       ul_i(1) = eFrame(3,atom1)
405 <       ul_i(2) = eFrame(6,atom1)
406 <       ul_i(3) = eFrame(9,atom1)
404 >       uz_i(1) = eFrame(3,atom1)
405 >       uz_i(2) = eFrame(6,atom1)
406 >       uz_i(3) = eFrame(9,atom1)
407   #endif
408 <       ct_i = ul_i(1)*drdxj + ul_i(2)*drdyj + ul_i(3)*drdzj
408 >       ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
409  
410         if (i_is_SplitDipole) then
411            d_i = ElectrostaticMap(me1)%split_dipole_distance
412         endif
413 <      
413 >
414 >    endif
415 >
416 >    if (i_is_Quadrupole) then
417 >       qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1)
418 >       qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2)
419 >       qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3)
420 > #ifdef IS_MPI
421 >       ux_i(1) = eFrame_Row(1,atom1)
422 >       ux_i(2) = eFrame_Row(4,atom1)
423 >       ux_i(3) = eFrame_Row(7,atom1)
424 >       uy_i(1) = eFrame_Row(2,atom1)
425 >       uy_i(2) = eFrame_Row(5,atom1)
426 >       uy_i(3) = eFrame_Row(8,atom1)
427 >       uz_i(1) = eFrame_Row(3,atom1)
428 >       uz_i(2) = eFrame_Row(6,atom1)
429 >       uz_i(3) = eFrame_Row(9,atom1)
430 > #else
431 >       ux_i(1) = eFrame(1,atom1)
432 >       ux_i(2) = eFrame(4,atom1)
433 >       ux_i(3) = eFrame(7,atom1)
434 >       uy_i(1) = eFrame(2,atom1)
435 >       uy_i(2) = eFrame(5,atom1)
436 >       uy_i(3) = eFrame(8,atom1)
437 >       uz_i(1) = eFrame(3,atom1)
438 >       uz_i(2) = eFrame(6,atom1)
439 >       uz_i(3) = eFrame(9,atom1)
440 > #endif
441 >       cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat
442 >       cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat
443 >       cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
444      endif
445  
446      if (j_is_Charge) then
447         q_j = ElectrostaticMap(me2)%charge      
448      endif
449 <    
449 >
450      if (j_is_Dipole) then
451         mu_j = ElectrostaticMap(me2)%dipole_moment
452   #ifdef IS_MPI
453 <       ul_j(1) = eFrame_Col(3,atom2)
454 <       ul_j(2) = eFrame_Col(6,atom2)
455 <       ul_j(3) = eFrame_Col(9,atom2)
453 >       uz_j(1) = eFrame_Col(3,atom2)
454 >       uz_j(2) = eFrame_Col(6,atom2)
455 >       uz_j(3) = eFrame_Col(9,atom2)
456   #else
457 <       ul_j(1) = eFrame(3,atom2)
458 <       ul_j(2) = eFrame(6,atom2)
459 <       ul_j(3) = eFrame(9,atom2)
457 >       uz_j(1) = eFrame(3,atom2)
458 >       uz_j(2) = eFrame(6,atom2)
459 >       uz_j(3) = eFrame(9,atom2)
460   #endif
461 <       ct_j = ul_j(1)*drdxj + ul_j(2)*drdyj + ul_j(3)*drdzj
461 >       ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
462  
463         if (j_is_SplitDipole) then
464            d_j = ElectrostaticMap(me2)%split_dipole_distance
465         endif
466      endif
467  
468 +    if (j_is_Quadrupole) then
469 +       qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1)
470 +       qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2)
471 +       qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3)
472 + #ifdef IS_MPI
473 +       ux_j(1) = eFrame_Col(1,atom2)
474 +       ux_j(2) = eFrame_Col(4,atom2)
475 +       ux_j(3) = eFrame_Col(7,atom2)
476 +       uy_j(1) = eFrame_Col(2,atom2)
477 +       uy_j(2) = eFrame_Col(5,atom2)
478 +       uy_j(3) = eFrame_Col(8,atom2)
479 +       uz_j(1) = eFrame_Col(3,atom2)
480 +       uz_j(2) = eFrame_Col(6,atom2)
481 +       uz_j(3) = eFrame_Col(9,atom2)
482 + #else
483 +       ux_j(1) = eFrame(1,atom2)
484 +       ux_j(2) = eFrame(4,atom2)
485 +       ux_j(3) = eFrame(7,atom2)
486 +       uy_j(1) = eFrame(2,atom2)
487 +       uy_j(2) = eFrame(5,atom2)
488 +       uy_j(3) = eFrame(8,atom2)
489 +       uz_j(1) = eFrame(3,atom2)
490 +       uz_j(2) = eFrame(6,atom2)
491 +       uz_j(3) = eFrame(9,atom2)
492 + #endif
493 +       cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat
494 +       cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
495 +       cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
496 +    endif
497 +  
498 + !!$    switcher = 1.0d0
499 + !!$    dswitcher = 0.0d0
500 + !!$    ebalance = 0.0d0
501 + !!$    ! weaken the dipole interaction at close range for TAP water
502 + !!$    if (j_is_Tap .and. i_is_Tap) then
503 + !!$      call calc_switch(rij, mu_i, switcher, dswitcher)
504 + !!$    endif
505 +
506      epot = 0.0_dp
507      dudx = 0.0_dp
508      dudy = 0.0_dp
509      dudz = 0.0_dp
510  
511 <    duduix = 0.0_dp
512 <    duduiy = 0.0_dp
513 <    duduiz = 0.0_dp
511 >    dudux_i = 0.0_dp
512 >    duduy_i = 0.0_dp
513 >    duduz_i = 0.0_dp
514  
515 <    dudujx = 0.0_dp
516 <    dudujy = 0.0_dp
517 <    dudujz = 0.0_dp
515 >    dudux_j = 0.0_dp
516 >    duduy_j = 0.0_dp
517 >    duduz_j = 0.0_dp
518  
519      if (i_is_Charge) then
520  
521         if (j_is_Charge) then
522 <          
522 >
523            vterm = pre11 * q_i * q_j * riji
524            vpair = vpair + vterm
525            epot = epot + sw*vterm
526  
527            dudr  = - sw * vterm * riji
528  
529 <          dudx = dudx + dudr * drdxj
530 <          dudy = dudy + dudr * drdyj
531 <          dudz = dudz + dudr * drdzj
532 <      
529 >          dudx = dudx + dudr * xhat
530 >          dudy = dudy + dudr * yhat
531 >          dudz = dudz + dudr * zhat
532 >
533         endif
534  
535         if (j_is_Dipole) then
# Line 460 | Line 546 | contains
546            ri2 = ri * ri
547            ri3 = ri2 * ri
548            sc2 = scale * scale
549 <            
549 >
550            pref = pre12 * q_i * mu_j
551 <          vterm = pref * ct_j * ri2 * scale
551 >          vterm = - pref * ct_j * ri2 * scale
552            vpair = vpair + vterm
553            epot = epot + sw * vterm
554  
# Line 470 | Line 556 | contains
556            !! r_j - r_i and the charge-dipole potential takes the origin
557            !! as the point dipole, which is atom j in this case.
558  
559 <          dudx = dudx + pref * sw * ri3 * ( ul_j(1) + 3.0d0*ct_j*xhat*sc2)
560 <          dudy = dudy + pref * sw * ri3 * ( ul_j(2) + 3.0d0*ct_j*yhat*sc2)
561 <          dudz = dudz + pref * sw * ri3 * ( ul_j(3) + 3.0d0*ct_j*zhat*sc2)
559 >          dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
560 >          dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
561 >          dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
562  
563 <          dudujx = dudujx - pref * sw * ri2 * xhat * scale
564 <          dudujy = dudujy - pref * sw * ri2 * yhat * scale
565 <          dudujz = dudujz - pref * sw * ri2 * zhat * scale
566 <          
563 >          duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale
564 >          duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale
565 >          duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale
566 >
567         endif
568  
569 <    endif
570 <  
569 >       if (j_is_Quadrupole) then
570 >          ri2 = riji * riji
571 >          ri3 = ri2 * riji
572 >          ri4 = ri2 * ri2
573 >          cx2 = cx_j * cx_j
574 >          cy2 = cy_j * cy_j
575 >          cz2 = cz_j * cz_j
576 >
577 >
578 >          pref =  pre14 * q_i / 3.0_dp
579 >          vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
580 >               qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
581 >               qzz_j * (3.0_dp*cz2 - 1.0_dp))
582 >          vpair = vpair + vterm
583 >          epot = epot + sw * vterm
584 >
585 >          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
586 >               qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
587 >               qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
588 >               qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
589 >          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( &
590 >               qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
591 >               qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
592 >               qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
593 >          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( &
594 >               qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
595 >               qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
596 >               qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
597 >
598 >          dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat)
599 >          dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat)
600 >          dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat)
601 >
602 >          duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat)
603 >          duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat)
604 >          duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat)
605 >
606 >          duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat)
607 >          duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat)
608 >          duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat)
609 >       endif
610 >
611 >    endif
612 >
613      if (i_is_Dipole) then
614 <      
614 >
615         if (j_is_Charge) then
616  
617            if (i_is_SplitDipole) then
# Line 498 | Line 626 | contains
626            ri2 = ri * ri
627            ri3 = ri2 * ri
628            sc2 = scale * scale
629 <            
629 >
630            pref = pre12 * q_j * mu_i
631            vterm = pref * ct_i * ri2 * scale
632            vpair = vpair + vterm
633            epot = epot + sw * vterm
634  
635 <          dudx = dudx + pref * sw * ri3 * ( ul_i(1) - 3.0d0 * ct_i * xhat*sc2)
636 <          dudy = dudy + pref * sw * ri3 * ( ul_i(2) - 3.0d0 * ct_i * yhat*sc2)
637 <          dudz = dudz + pref * sw * ri3 * ( ul_i(3) - 3.0d0 * ct_i * zhat*sc2)
635 >          dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
636 >          dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
637 >          dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
638  
639 <          duduix = duduix + pref * sw * ri2 * xhat * scale
640 <          duduiy = duduiy + pref * sw * ri2 * yhat * scale
641 <          duduiz = duduiz + pref * sw * ri2 * zhat * scale
639 >          duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale
640 >          duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale
641 >          duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale
642         endif
643  
644         if (j_is_Dipole) then
# Line 534 | Line 662 | contains
662               endif
663            endif
664  
665 <          ct_ij = ul_i(1)*ul_j(1) + ul_i(2)*ul_j(2) + ul_i(3)*ul_j(3)
665 >          ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
666  
667            ri2 = ri * ri
668            ri3 = ri2 * ri
# Line 545 | Line 673 | contains
673            vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
674            vpair = vpair + vterm
675            epot = epot + sw * vterm
676 <          
676 >
677            a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
678  
679 <          dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*ul_j(1)-ct_j*ul_i(1))
680 <          dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*ul_j(2)-ct_j*ul_i(2))
681 <          dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*ul_j(3)-ct_j*ul_i(3))
679 >          dudx = dudx + pref*sw*3.0d0*ri4*scale &
680 >                         *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
681 >          dudy = dudy + pref*sw*3.0d0*ri4*scale &
682 >                         *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
683 >          dudz = dudz + pref*sw*3.0d0*ri4*scale &
684 >                         *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
685  
686 <          duduix = duduix + pref*sw*ri3*(ul_j(1) - 3.0d0*ct_j*xhat*sc2)
687 <          duduiy = duduiy + pref*sw*ri3*(ul_j(2) - 3.0d0*ct_j*yhat*sc2)
688 <          duduiz = duduiz + pref*sw*ri3*(ul_j(3) - 3.0d0*ct_j*zhat*sc2)
686 >          duduz_i(1) = duduz_i(1) + pref*sw*ri3 &
687 >                                     *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
688 >          duduz_i(2) = duduz_i(2) + pref*sw*ri3 &
689 >                                     *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
690 >          duduz_i(3) = duduz_i(3) + pref*sw*ri3 &
691 >                                     *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
692  
693 <          dudujx = dudujx + pref*sw*ri3*(ul_i(1) - 3.0d0*ct_i*xhat*sc2)
694 <          dudujy = dudujy + pref*sw*ri3*(ul_i(2) - 3.0d0*ct_i*yhat*sc2)
695 <          dudujz = dudujz + pref*sw*ri3*(ul_i(3) - 3.0d0*ct_i*zhat*sc2)
693 >          duduz_j(1) = duduz_j(1) + pref*sw*ri3 &
694 >                                     *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
695 >          duduz_j(2) = duduz_j(2) + pref*sw*ri3 &
696 >                                     *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
697 >          duduz_j(3) = duduz_j(3) + pref*sw*ri3 &
698 >                                     *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
699         endif
700  
701      endif
702 <    
702 >
703 >    if (i_is_Quadrupole) then
704 >       if (j_is_Charge) then
705 >
706 >          ri2 = riji * riji
707 >          ri3 = ri2 * riji
708 >          ri4 = ri2 * ri2
709 >          cx2 = cx_i * cx_i
710 >          cy2 = cy_i * cy_i
711 >          cz2 = cz_i * cz_i
712 >
713 >          pref = pre14 * q_j / 3.0_dp
714 >          vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
715 >               qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
716 >               qzz_i * (3.0_dp*cz2 - 1.0_dp))
717 >          vpair = vpair + vterm
718 >          epot = epot + sw * vterm
719 >
720 >          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
721 >               qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
722 >               qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
723 >               qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
724 >          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( &
725 >               qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
726 >               qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
727 >               qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
728 >          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( &
729 >               qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
730 >               qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
731 >               qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
732 >
733 >          dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat)
734 >          dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat)
735 >          dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat)
736 >
737 >          duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat)
738 >          duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat)
739 >          duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat)
740 >
741 >          duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat)
742 >          duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat)
743 >          duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat)
744 >       endif
745 >    endif
746 >
747 >
748      if (do_pot) then
749   #ifdef IS_MPI
750         pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
# Line 571 | Line 753 | contains
753         pot = pot + epot
754   #endif
755      endif
756 <        
756 >
757   #ifdef IS_MPI
758      f_Row(1,atom1) = f_Row(1,atom1) + dudx
759      f_Row(2,atom1) = f_Row(2,atom1) + dudy
760      f_Row(3,atom1) = f_Row(3,atom1) + dudz
761 <    
761 >
762      f_Col(1,atom2) = f_Col(1,atom2) - dudx
763      f_Col(2,atom2) = f_Col(2,atom2) - dudy
764      f_Col(3,atom2) = f_Col(3,atom2) - dudz
765 <    
765 >
766      if (i_is_Dipole .or. i_is_Quadrupole) then
767 <       t_Row(1,atom1) = t_Row(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
768 <       t_Row(2,atom1) = t_Row(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
769 <       t_Row(3,atom1) = t_Row(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
767 >       t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
768 >       t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
769 >       t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
770      endif
771 +    if (i_is_Quadrupole) then
772 +       t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
773 +       t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
774 +       t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
775  
776 +       t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
777 +       t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
778 +       t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
779 +    endif
780 +
781      if (j_is_Dipole .or. j_is_Quadrupole) then
782 <       t_Col(1,atom2) = t_Col(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
783 <       t_Col(2,atom2) = t_Col(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
784 <       t_Col(3,atom2) = t_Col(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
782 >       t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
783 >       t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
784 >       t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
785      endif
786 +    if (j_is_Quadrupole) then
787 +       t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
788 +       t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
789 +       t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
790  
791 +       t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
792 +       t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
793 +       t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
794 +    endif
795 +
796   #else
797      f(1,atom1) = f(1,atom1) + dudx
798      f(2,atom1) = f(2,atom1) + dudy
799      f(3,atom1) = f(3,atom1) + dudz
800 <    
800 >
801      f(1,atom2) = f(1,atom2) - dudx
802      f(2,atom2) = f(2,atom2) - dudy
803      f(3,atom2) = f(3,atom2) - dudz
804 <    
804 >
805      if (i_is_Dipole .or. i_is_Quadrupole) then
806 <       t(1,atom1) = t(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
807 <       t(2,atom1) = t(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
808 <       t(3,atom1) = t(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
806 >       t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
807 >       t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
808 >       t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
809      endif
810 <      
810 >    if (i_is_Quadrupole) then
811 >       t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
812 >       t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
813 >       t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
814 >
815 >       t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
816 >       t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
817 >       t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
818 >    endif
819 >
820      if (j_is_Dipole .or. j_is_Quadrupole) then
821 <       t(1,atom2) = t(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
822 <       t(2,atom2) = t(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
823 <       t(3,atom2) = t(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
821 >       t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
822 >       t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
823 >       t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
824      endif
825 +    if (j_is_Quadrupole) then
826 +       t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
827 +       t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
828 +       t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
829 +
830 +       t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
831 +       t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
832 +       t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
833 +    endif
834 +
835   #endif
836 <    
836 >
837   #ifdef IS_MPI
838      id1 = AtomRowToGlobal(atom1)
839      id2 = AtomColToGlobal(atom2)
# Line 624 | Line 843 | contains
843   #endif
844  
845      if (molMembershipList(id1) .ne. molMembershipList(id2)) then
846 <      
846 >
847         fpair(1) = fpair(1) + dudx
848         fpair(2) = fpair(2) + dudy
849         fpair(3) = fpair(3) + dudz
# Line 633 | Line 852 | contains
852  
853      return
854    end subroutine doElectrostaticPair
855 <  
855 >
856 >  !! calculates the switching functions and their derivatives for a given
857 >  subroutine calc_switch(r, mu, scale, dscale)
858 >
859 >    real (kind=dp), intent(in) :: r, mu
860 >    real (kind=dp), intent(inout) :: scale, dscale
861 >    real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal
862 >
863 >    ! distances must be in angstroms
864 >    rl = 2.75d0
865 >    ru = 3.75d0
866 >    mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84
867 >    minRatio = mulow / (mu*mu)
868 >    scaleVal = 1.0d0 - minRatio
869 >    
870 >    if (r.lt.rl) then
871 >       scale = minRatio
872 >       dscale = 0.0d0
873 >    elseif (r.gt.ru) then
874 >       scale = 1.0d0
875 >       dscale = 0.0d0
876 >    else
877 >       scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) &
878 >                        / ((ru - rl)**3)
879 >       dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3)    
880 >    endif
881 >        
882 >    return
883 >  end subroutine calc_switch
884 >
885 >  subroutine destroyElectrostaticTypes()
886 >
887 >    if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
888 >
889 >  end subroutine destroyElectrostaticTypes
890 >
891   end module electrostatic_module

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