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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 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 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 <    
311 >
312      logical, intent(in) :: do_pot
313 <    
313 >
314      integer, intent(in) :: atom1, atom2
315      integer :: localError
316  
# Line 318 | 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
321 –    
322 –    real (kind = dp), dimension(3) :: ul_i
323 –    real (kind = dp), dimension(3) :: ul_j
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
330 +    real (kind = dp), dimension(3) :: dudux_j, duduy_j, duduz_j
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
338 +    real (kind=dp) :: qxx_j, qyy_j, qzz_j
339 +    real (kind=dp) :: cx_i, cy_i, cz_i
340 +    real (kind=dp) :: cx_j, cy_j, cz_j
341 +    real (kind=dp) :: cx2, cy2, cz2
342      real (kind=dp) :: ct_i, ct_j, ct_ij, a1
343      real (kind=dp) :: riji, ri, ri2, ri3, ri4
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
335 <    real (kind=dp) :: duduix, duduiy, duduiz, dudujx, dudujy, dudujz
336 <    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 356 | Line 367 | contains
367      yhat = d(2) * riji
368      zhat = d(3) * riji
369  
359 –    drdxj = xhat
360 –    drdyj = yhat
361 –    drdzj = zhat
362 –
370      !! logicals
364 –
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
390 <       ul_i(1) = eFrame_Row(3,atom1)
391 <       ul_i(2) = eFrame_Row(6,atom1)
392 <       ul_i(3) = eFrame_Row(9,atom1)
390 >       uz_i(1) = eFrame_Row(3,atom1)
391 >       uz_i(2) = eFrame_Row(6,atom1)
392 >       uz_i(3) = eFrame_Row(9,atom1)
393   #else
394 <       ul_i(1) = eFrame(3,atom1)
395 <       ul_i(2) = eFrame(6,atom1)
396 <       ul_i(3) = eFrame(9,atom1)
394 >       uz_i(1) = eFrame(3,atom1)
395 >       uz_i(2) = eFrame(6,atom1)
396 >       uz_i(3) = eFrame(9,atom1)
397   #endif
398 <       ct_i = ul_i(1)*drdxj + ul_i(2)*drdyj + ul_i(3)*drdzj
398 >       ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
399  
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
407 +       qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1)
408 +       qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2)
409 +       qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3)
410 + #ifdef IS_MPI
411 +       ux_i(1) = eFrame_Row(1,atom1)
412 +       ux_i(2) = eFrame_Row(4,atom1)
413 +       ux_i(3) = eFrame_Row(7,atom1)
414 +       uy_i(1) = eFrame_Row(2,atom1)
415 +       uy_i(2) = eFrame_Row(5,atom1)
416 +       uy_i(3) = eFrame_Row(8,atom1)
417 +       uz_i(1) = eFrame_Row(3,atom1)
418 +       uz_i(2) = eFrame_Row(6,atom1)
419 +       uz_i(3) = eFrame_Row(9,atom1)
420 + #else
421 +       ux_i(1) = eFrame(1,atom1)
422 +       ux_i(2) = eFrame(4,atom1)
423 +       ux_i(3) = eFrame(7,atom1)
424 +       uy_i(1) = eFrame(2,atom1)
425 +       uy_i(2) = eFrame(5,atom1)
426 +       uy_i(3) = eFrame(8,atom1)
427 +       uz_i(1) = eFrame(3,atom1)
428 +       uz_i(2) = eFrame(6,atom1)
429 +       uz_i(3) = eFrame(9,atom1)
430 + #endif
431 +       cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat
432 +       cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat
433 +       cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
434 +    endif
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
443 <       ul_j(1) = eFrame_Col(3,atom2)
444 <       ul_j(2) = eFrame_Col(6,atom2)
445 <       ul_j(3) = eFrame_Col(9,atom2)
443 >       uz_j(1) = eFrame_Col(3,atom2)
444 >       uz_j(2) = eFrame_Col(6,atom2)
445 >       uz_j(3) = eFrame_Col(9,atom2)
446   #else
447 <       ul_j(1) = eFrame(3,atom2)
448 <       ul_j(2) = eFrame(6,atom2)
449 <       ul_j(3) = eFrame(9,atom2)
447 >       uz_j(1) = eFrame(3,atom2)
448 >       uz_j(2) = eFrame(6,atom2)
449 >       uz_j(3) = eFrame(9,atom2)
450   #endif
451 <       ct_j = ul_j(1)*drdxj + ul_j(2)*drdyj + ul_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
455         endif
456      endif
457  
458 +    if (j_is_Quadrupole) then
459 +       qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1)
460 +       qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2)
461 +       qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3)
462 + #ifdef IS_MPI
463 +       ux_j(1) = eFrame_Col(1,atom2)
464 +       ux_j(2) = eFrame_Col(4,atom2)
465 +       ux_j(3) = eFrame_Col(7,atom2)
466 +       uy_j(1) = eFrame_Col(2,atom2)
467 +       uy_j(2) = eFrame_Col(5,atom2)
468 +       uy_j(3) = eFrame_Col(8,atom2)
469 +       uz_j(1) = eFrame_Col(3,atom2)
470 +       uz_j(2) = eFrame_Col(6,atom2)
471 +       uz_j(3) = eFrame_Col(9,atom2)
472 + #else
473 +       ux_j(1) = eFrame(1,atom2)
474 +       ux_j(2) = eFrame(4,atom2)
475 +       ux_j(3) = eFrame(7,atom2)
476 +       uy_j(1) = eFrame(2,atom2)
477 +       uy_j(2) = eFrame(5,atom2)
478 +       uy_j(3) = eFrame(8,atom2)
479 +       uz_j(1) = eFrame(3,atom2)
480 +       uz_j(2) = eFrame(6,atom2)
481 +       uz_j(3) = eFrame(9,atom2)
482 + #endif
483 +       cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat
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
496      dudy = 0.0_dp
497      dudz = 0.0_dp
498  
499 <    duduix = 0.0_dp
500 <    duduiy = 0.0_dp
501 <    duduiz = 0.0_dp
499 >    dudux_i = 0.0_dp
500 >    duduy_i = 0.0_dp
501 >    duduz_i = 0.0_dp
502  
503 <    dudujx = 0.0_dp
504 <    dudujy = 0.0_dp
505 <    dudujz = 0.0_dp
503 >    dudux_j = 0.0_dp
504 >    duduy_j = 0.0_dp
505 >    duduz_j = 0.0_dp
506  
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
514  
515            dudr  = - sw * vterm * riji
516  
517 <          dudx = dudx + dudr * drdxj
518 <          dudy = dudy + dudr * drdyj
519 <          dudz = dudz + dudr * drdzj
520 <      
517 >          dudx = dudx + dudr * xhat
518 >          dudy = dudy + dudr * yhat
519 >          dudz = dudz + dudr * zhat
520 >
521         endif
522  
523         if (j_is_Dipole) then
# Line 460 | 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
539 >          vterm = - pref * ct_j * ri2 * scale
540            vpair = vpair + vterm
541            epot = epot + sw * vterm
542  
# Line 470 | Line 544 | contains
544            !! r_j - r_i and the charge-dipole potential takes the origin
545            !! as the point dipole, which is atom j in this case.
546  
547 <          dudx = dudx + pref * sw * ri3 * ( ul_j(1) + 3.0d0*ct_j*xhat*sc2)
548 <          dudy = dudy + pref * sw * ri3 * ( ul_j(2) + 3.0d0*ct_j*yhat*sc2)
549 <          dudz = dudz + pref * sw * ri3 * ( ul_j(3) + 3.0d0*ct_j*zhat*sc2)
547 >          dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
548 >          dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
549 >          dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
550  
551 <          dudujx = dudujx - pref * sw * ri2 * xhat * scale
552 <          dudujy = dudujy - pref * sw * ri2 * yhat * scale
553 <          dudujz = dudujz - pref * sw * ri2 * zhat * scale
554 <          
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 >
555         endif
556  
557 <    endif
558 <  
557 >       if (j_is_Quadrupole) then
558 >          ri2 = riji * riji
559 >          ri3 = ri2 * riji
560 >          ri4 = ri2 * ri2
561 >          cx2 = cx_j * cx_j
562 >          cy2 = cy_j * cy_j
563 >          cz2 = cz_j * cz_j
564 >
565 >
566 >          pref =  pre14 * q_i / 3.0_dp
567 >          vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
568 >               qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
569 >               qzz_j * (3.0_dp*cz2 - 1.0_dp))
570 >          vpair = vpair + vterm
571 >          epot = epot + sw * vterm
572 >
573 >          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
574 >               qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
575 >               qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
576 >               qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
577 >          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( &
578 >               qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
579 >               qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
580 >               qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
581 >          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( &
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 >
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)
589 >
590 >          duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat)
591 >          duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat)
592 >          duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat)
593 >
594 >          duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat)
595 >          duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat)
596 >          duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat)
597 >       endif
598 >
599 >    endif
600 >
601      if (i_is_Dipole) then
602 <      
602 >
603         if (j_is_Charge) then
604  
605            if (i_is_SplitDipole) then
# Line 498 | 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
621            epot = epot + sw * vterm
622  
623 <          dudx = dudx + pref * sw * ri3 * ( ul_i(1) - 3.0d0 * ct_i * xhat*sc2)
624 <          dudy = dudy + pref * sw * ri3 * ( ul_i(2) - 3.0d0 * ct_i * yhat*sc2)
625 <          dudz = dudz + pref * sw * ri3 * ( ul_i(3) - 3.0d0 * ct_i * zhat*sc2)
623 >          dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
624 >          dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
625 >          dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
626  
627 <          duduix = duduix + pref * sw * ri2 * xhat * scale
628 <          duduiy = duduiy + pref * sw * ri2 * yhat * scale
629 <          duduiz = duduiz + pref * sw * ri2 * zhat * scale
627 >          duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale
628 >          duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale
629 >          duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale
630         endif
631  
632         if (j_is_Dipole) then
# Line 534 | Line 650 | contains
650               endif
651            endif
652  
653 <          ct_ij = ul_i(1)*ul_j(1) + ul_i(2)*ul_j(2) + ul_i(3)*ul_j(3)
653 >          ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
654  
655            ri2 = ri * ri
656            ri3 = ri2 * ri
# Line 545 | 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*ul_j(1)-ct_j*ul_i(1))
668 <          dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*ul_j(2)-ct_j*ul_i(2))
669 <          dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*ul_j(3)-ct_j*ul_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 <          duduix = duduix + pref*sw*ri3*(ul_j(1) - 3.0d0*ct_j*xhat*sc2)
675 <          duduiy = duduiy + pref*sw*ri3*(ul_j(2) - 3.0d0*ct_j*yhat*sc2)
676 <          duduiz = duduiz + pref*sw*ri3*(ul_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 <          dudujx = dudujx + pref*sw*ri3*(ul_i(1) - 3.0d0*ct_i*xhat*sc2)
682 <          dudujy = dudujy + pref*sw*ri3*(ul_i(2) - 3.0d0*ct_i*yhat*sc2)
683 <          dudujz = dudujz + pref*sw*ri3*(ul_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 <    
690 >
691 >    if (i_is_Quadrupole) then
692 >       if (j_is_Charge) then
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 >
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 >
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) + &
711 >               qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
712 >          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( &
713 >               qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
714 >               qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
715 >               qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
716 >          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( &
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 >
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 >
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 >
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 >
736      if (do_pot) then
737   #ifdef IS_MPI
738         pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
# Line 571 | 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) - ul_i(2)*duduiz + ul_i(3)*duduiy
756 <       t_Row(2,atom1) = t_Row(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
757 <       t_Row(3,atom1) = t_Row(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
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)
757 >       t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
758      endif
759 +    if (i_is_Quadrupole) then
760 +       t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
761 +       t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
762 +       t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
763  
764 +       t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
765 +       t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
766 +       t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
767 +    endif
768 +
769      if (j_is_Dipole .or. j_is_Quadrupole) then
770 <       t_Col(1,atom2) = t_Col(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
771 <       t_Col(2,atom2) = t_Col(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
772 <       t_Col(3,atom2) = t_Col(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
770 >       t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
771 >       t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
772 >       t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
773      endif
774 +    if (j_is_Quadrupole) then
775 +       t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
776 +       t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
777 +       t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
778  
779 +       t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
780 +       t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
781 +       t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
782 +    endif
783 +
784   #else
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) - ul_i(2)*duduiz + ul_i(3)*duduiy
795 <       t(2,atom1) = t(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
796 <       t(3,atom1) = t(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
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)
796 >       t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
797      endif
798 <      
798 >    if (i_is_Quadrupole) then
799 >       t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
800 >       t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
801 >       t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
802 >
803 >       t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
804 >       t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
805 >       t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
806 >    endif
807 >
808      if (j_is_Dipole .or. j_is_Quadrupole) then
809 <       t(1,atom2) = t(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
810 <       t(2,atom2) = t(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
811 <       t(3,atom2) = t(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
809 >       t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
810 >       t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
811 >       t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
812      endif
813 +    if (j_is_Quadrupole) then
814 +       t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
815 +       t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
816 +       t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
817 +
818 +       t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
819 +       t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
820 +       t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
821 +    endif
822 +
823   #endif
824 <    
824 >
825   #ifdef IS_MPI
826      id1 = AtomRowToGlobal(atom1)
827      id2 = AtomColToGlobal(atom2)
# Line 624 | 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 633 | 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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