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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 2189 by chuckv, Wed Apr 13 20:36:45 2005 UTC

# 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 319 | Line 321 | contains
321      real( kind = dp ), dimension(3,nLocal) :: f
322      real( kind = dp ), dimension(3,nLocal) :: t
323      
324 <    real (kind = dp), dimension(3) :: ul_i
325 <    real (kind = dp), dimension(3) :: ul_j
324 >    real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
325 >    real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j
326 >    real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i
327 >    real (kind = dp), dimension(3) :: dudux_j, duduy_j, duduz_j
328  
329      logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole
330      logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole
331      integer :: me1, me2, id1, id2
332      real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j
333 +    real (kind=dp) :: qxx_i, qyy_i, qzz_i
334 +    real (kind=dp) :: qxx_j, qyy_j, qzz_j
335 +    real (kind=dp) :: cx_i, cy_i, cz_i
336 +    real (kind=dp) :: cx_j, cy_j, cz_j
337 +    real (kind=dp) :: cx2, cy2, cz2
338      real (kind=dp) :: ct_i, ct_j, ct_ij, a1
339      real (kind=dp) :: riji, ri, ri2, ri3, ri4
340      real (kind=dp) :: pref, vterm, epot, dudr    
341      real (kind=dp) :: xhat, yhat, zhat
342      real (kind=dp) :: dudx, dudy, dudz
334 –    real (kind=dp) :: drdxj, drdyj, drdzj
335 –    real (kind=dp) :: duduix, duduiy, duduiz, dudujx, dudujy, dudujz
343      real (kind=dp) :: scale, sc2, bigR
344  
345      if (.not.allocated(ElectrostaticMap)) then
# Line 356 | Line 363 | contains
363      yhat = d(2) * riji
364      zhat = d(3) * riji
365  
359 –    drdxj = xhat
360 –    drdyj = yhat
361 –    drdzj = zhat
362 –
366      !! logicals
367  
368      i_is_Charge = ElectrostaticMap(me1)%is_Charge
# Line 379 | Line 382 | contains
382      if (i_is_Dipole) then
383         mu_i = ElectrostaticMap(me1)%dipole_moment
384   #ifdef IS_MPI
385 <       ul_i(1) = eFrame_Row(3,atom1)
386 <       ul_i(2) = eFrame_Row(6,atom1)
387 <       ul_i(3) = eFrame_Row(9,atom1)
385 >       uz_i(1) = eFrame_Row(3,atom1)
386 >       uz_i(2) = eFrame_Row(6,atom1)
387 >       uz_i(3) = eFrame_Row(9,atom1)
388   #else
389 <       ul_i(1) = eFrame(3,atom1)
390 <       ul_i(2) = eFrame(6,atom1)
391 <       ul_i(3) = eFrame(9,atom1)
389 >       uz_i(1) = eFrame(3,atom1)
390 >       uz_i(2) = eFrame(6,atom1)
391 >       uz_i(3) = eFrame(9,atom1)
392   #endif
393 <       ct_i = ul_i(1)*drdxj + ul_i(2)*drdyj + ul_i(3)*drdzj
393 >       ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
394  
395         if (i_is_SplitDipole) then
396            d_i = ElectrostaticMap(me1)%split_dipole_distance
# Line 395 | Line 398 | contains
398        
399      endif
400  
401 +    if (i_is_Quadrupole) then
402 +       qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1)
403 +       qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2)
404 +       qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3)
405 + #ifdef IS_MPI
406 +       ux_i(1) = eFrame_Row(1,atom1)
407 +       ux_i(2) = eFrame_Row(4,atom1)
408 +       ux_i(3) = eFrame_Row(7,atom1)
409 +       uy_i(1) = eFrame_Row(2,atom1)
410 +       uy_i(2) = eFrame_Row(5,atom1)
411 +       uy_i(3) = eFrame_Row(8,atom1)
412 +       uz_i(1) = eFrame_Row(3,atom1)
413 +       uz_i(2) = eFrame_Row(6,atom1)
414 +       uz_i(3) = eFrame_Row(9,atom1)
415 + #else
416 +       ux_i(1) = eFrame(1,atom1)
417 +       ux_i(2) = eFrame(4,atom1)
418 +       ux_i(3) = eFrame(7,atom1)
419 +       uy_i(1) = eFrame(2,atom1)
420 +       uy_i(2) = eFrame(5,atom1)
421 +       uy_i(3) = eFrame(8,atom1)
422 +       uz_i(1) = eFrame(3,atom1)
423 +       uz_i(2) = eFrame(6,atom1)
424 +       uz_i(3) = eFrame(9,atom1)
425 + #endif
426 +       cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat
427 +       cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat
428 +       cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
429 +    endif
430 +
431 +
432      if (j_is_Charge) then
433         q_j = ElectrostaticMap(me2)%charge      
434      endif
# Line 402 | Line 436 | contains
436      if (j_is_Dipole) then
437         mu_j = ElectrostaticMap(me2)%dipole_moment
438   #ifdef IS_MPI
439 <       ul_j(1) = eFrame_Col(3,atom2)
440 <       ul_j(2) = eFrame_Col(6,atom2)
441 <       ul_j(3) = eFrame_Col(9,atom2)
439 >       uz_j(1) = eFrame_Col(3,atom2)
440 >       uz_j(2) = eFrame_Col(6,atom2)
441 >       uz_j(3) = eFrame_Col(9,atom2)
442   #else
443 <       ul_j(1) = eFrame(3,atom2)
444 <       ul_j(2) = eFrame(6,atom2)
445 <       ul_j(3) = eFrame(9,atom2)
443 >       uz_j(1) = eFrame(3,atom2)
444 >       uz_j(2) = eFrame(6,atom2)
445 >       uz_j(3) = eFrame(9,atom2)
446   #endif
447 <       ct_j = ul_j(1)*drdxj + ul_j(2)*drdyj + ul_j(3)*drdzj
447 >       ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
448  
449         if (j_is_SplitDipole) then
450            d_j = ElectrostaticMap(me2)%split_dipole_distance
451         endif
452 +    endif
453 +
454 +    if (j_is_Quadrupole) then
455 +       qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1)
456 +       qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2)
457 +       qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3)
458 + #ifdef IS_MPI
459 +       ux_j(1) = eFrame_Col(1,atom2)
460 +       ux_j(2) = eFrame_Col(4,atom2)
461 +       ux_j(3) = eFrame_Col(7,atom2)
462 +       uy_j(1) = eFrame_Col(2,atom2)
463 +       uy_j(2) = eFrame_Col(5,atom2)
464 +       uy_j(3) = eFrame_Col(8,atom2)
465 +       uz_j(1) = eFrame_Col(3,atom2)
466 +       uz_j(2) = eFrame_Col(6,atom2)
467 +       uz_j(3) = eFrame_Col(9,atom2)
468 + #else
469 +       ux_j(1) = eFrame(1,atom2)
470 +       ux_j(2) = eFrame(4,atom2)
471 +       ux_j(3) = eFrame(7,atom2)
472 +       uy_j(1) = eFrame(2,atom2)
473 +       uy_j(2) = eFrame(5,atom2)
474 +       uy_j(3) = eFrame(8,atom2)
475 +       uz_j(1) = eFrame(3,atom2)
476 +       uz_j(2) = eFrame(6,atom2)
477 +       uz_j(3) = eFrame(9,atom2)
478 + #endif
479 +       cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat
480 +       cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
481 +       cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
482      endif
483  
484      epot = 0.0_dp
# Line 422 | Line 486 | contains
486      dudy = 0.0_dp
487      dudz = 0.0_dp
488  
489 <    duduix = 0.0_dp
490 <    duduiy = 0.0_dp
491 <    duduiz = 0.0_dp
489 >    dudux_i = 0.0_dp
490 >    duduy_i = 0.0_dp
491 >    duduz_i = 0.0_dp
492  
493 <    dudujx = 0.0_dp
494 <    dudujy = 0.0_dp
495 <    dudujz = 0.0_dp
493 >    dudux_j = 0.0_dp
494 >    duduy_j = 0.0_dp
495 >    duduz_j = 0.0_dp
496  
497      if (i_is_Charge) then
498  
# Line 440 | Line 504 | contains
504  
505            dudr  = - sw * vterm * riji
506  
507 <          dudx = dudx + dudr * drdxj
508 <          dudy = dudy + dudr * drdyj
509 <          dudz = dudz + dudr * drdzj
507 >          dudx = dudx + dudr * xhat
508 >          dudy = dudy + dudr * yhat
509 >          dudz = dudz + dudr * zhat
510        
511         endif
512  
# Line 462 | Line 526 | contains
526            sc2 = scale * scale
527              
528            pref = pre12 * q_i * mu_j
529 <          vterm = pref * ct_j * ri2 * scale
529 >          vterm = - pref * ct_j * ri2 * scale
530            vpair = vpair + vterm
531            epot = epot + sw * vterm
532  
# Line 470 | Line 534 | contains
534            !! r_j - r_i and the charge-dipole potential takes the origin
535            !! as the point dipole, which is atom j in this case.
536  
537 <          dudx = dudx + pref * sw * ri3 * ( ul_j(1) + 3.0d0*ct_j*xhat*sc2)
538 <          dudy = dudy + pref * sw * ri3 * ( ul_j(2) + 3.0d0*ct_j*yhat*sc2)
539 <          dudz = dudz + pref * sw * ri3 * ( ul_j(3) + 3.0d0*ct_j*zhat*sc2)
537 >          dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
538 >          dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
539 >          dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
540  
541 <          dudujx = dudujx - pref * sw * ri2 * xhat * scale
542 <          dudujy = dudujy - pref * sw * ri2 * yhat * scale
543 <          dudujz = dudujz - pref * sw * ri2 * zhat * scale
541 >          duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale
542 >          duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale
543 >          duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale
544            
545         endif
546  
547 +       if (j_is_Quadrupole) then
548 +          ri2 = riji * riji
549 +          ri3 = ri2 * riji
550 +          ri4 = ri2 * ri2
551 +          cx2 = cx_j * cx_j
552 +          cy2 = cy_j * cy_j
553 +          cz2 = cz_j * cz_j
554 +
555 +
556 +          pref =  pre14 * q_i / 3.0_dp
557 +          vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
558 +               qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
559 +               qzz_j * (3.0_dp*cz2 - 1.0_dp))
560 +          vpair = vpair + vterm
561 +          epot = epot + sw * vterm
562 +
563 +          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
564 +               qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
565 +               qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
566 +               qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
567 +          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( &
568 +               qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
569 +               qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
570 +               qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
571 +          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( &
572 +               qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
573 +               qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
574 +               qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
575 +          
576 +          dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat)
577 +          dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat)
578 +          dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat)
579 +
580 +          duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat)
581 +          duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat)
582 +          duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat)
583 +
584 +          duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat)
585 +          duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat)
586 +          duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat)
587 +       endif
588 +
589      endif
590    
591      if (i_is_Dipole) then
# Line 504 | Line 610 | contains
610            vpair = vpair + vterm
611            epot = epot + sw * vterm
612  
613 <          dudx = dudx + pref * sw * ri3 * ( ul_i(1) - 3.0d0 * ct_i * xhat*sc2)
614 <          dudy = dudy + pref * sw * ri3 * ( ul_i(2) - 3.0d0 * ct_i * yhat*sc2)
615 <          dudz = dudz + pref * sw * ri3 * ( ul_i(3) - 3.0d0 * ct_i * zhat*sc2)
613 >          dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
614 >          dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
615 >          dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
616  
617 <          duduix = duduix + pref * sw * ri2 * xhat * scale
618 <          duduiy = duduiy + pref * sw * ri2 * yhat * scale
619 <          duduiz = duduiz + pref * sw * ri2 * zhat * scale
617 >          duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale
618 >          duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale
619 >          duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale
620         endif
621  
622         if (j_is_Dipole) then
# Line 534 | Line 640 | contains
640               endif
641            endif
642  
643 <          ct_ij = ul_i(1)*ul_j(1) + ul_i(2)*ul_j(2) + ul_i(3)*ul_j(3)
643 >          ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
644  
645            ri2 = ri * ri
646            ri3 = ri2 * ri
# Line 548 | Line 654 | contains
654            
655            a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
656  
657 <          dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*ul_j(1)-ct_j*ul_i(1))
658 <          dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*ul_j(2)-ct_j*ul_i(2))
659 <          dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*ul_j(3)-ct_j*ul_i(3))
657 >          dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
658 >          dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
659 >          dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
660  
661 <          duduix = duduix + pref*sw*ri3*(ul_j(1) - 3.0d0*ct_j*xhat*sc2)
662 <          duduiy = duduiy + pref*sw*ri3*(ul_j(2) - 3.0d0*ct_j*yhat*sc2)
663 <          duduiz = duduiz + pref*sw*ri3*(ul_j(3) - 3.0d0*ct_j*zhat*sc2)
661 >          duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
662 >          duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
663 >          duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
664  
665 <          dudujx = dudujx + pref*sw*ri3*(ul_i(1) - 3.0d0*ct_i*xhat*sc2)
666 <          dudujy = dudujy + pref*sw*ri3*(ul_i(2) - 3.0d0*ct_i*yhat*sc2)
667 <          dudujz = dudujz + pref*sw*ri3*(ul_i(3) - 3.0d0*ct_i*zhat*sc2)
665 >          duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
666 >          duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
667 >          duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
668         endif
669  
670      endif
671 +
672 +    if (i_is_Quadrupole) then
673 +       if (j_is_Charge) then
674 +          
675 +          ri2 = riji * riji
676 +          ri3 = ri2 * riji
677 +          ri4 = ri2 * ri2
678 +          cx2 = cx_i * cx_i
679 +          cy2 = cy_i * cy_i
680 +          cz2 = cz_i * cz_i
681 +          
682 +          pref = pre14 * q_j / 3.0_dp
683 +          vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
684 +               qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
685 +               qzz_i * (3.0_dp*cz2 - 1.0_dp))
686 +          vpair = vpair + vterm
687 +          epot = epot + sw * vterm
688 +          
689 +          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
690 +               qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
691 +               qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
692 +               qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
693 +          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( &
694 +               qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
695 +               qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
696 +               qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
697 +          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( &
698 +               qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
699 +               qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
700 +               qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
701 +          
702 +          dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat)
703 +          dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat)
704 +          dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat)
705 +          
706 +          duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat)
707 +          duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat)
708 +          duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat)
709 +          
710 +          duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat)
711 +          duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat)
712 +          duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat)
713 +       endif
714 +    endif
715 +      
716      
717      if (do_pot) then
718   #ifdef IS_MPI
# Line 582 | Line 733 | contains
733      f_Col(3,atom2) = f_Col(3,atom2) - dudz
734      
735      if (i_is_Dipole .or. i_is_Quadrupole) then
736 <       t_Row(1,atom1) = t_Row(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
737 <       t_Row(2,atom1) = t_Row(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
738 <       t_Row(3,atom1) = t_Row(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
736 >       t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
737 >       t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
738 >       t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
739      endif
740 +    if (i_is_Quadrupole) then
741 +       t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
742 +       t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
743 +       t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
744  
745 +       t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
746 +       t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
747 +       t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
748 +    endif
749 +
750      if (j_is_Dipole .or. j_is_Quadrupole) then
751 <       t_Col(1,atom2) = t_Col(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
752 <       t_Col(2,atom2) = t_Col(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
753 <       t_Col(3,atom2) = t_Col(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
751 >       t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
752 >       t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
753 >       t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
754      endif
755 +    if (j_is_Quadrupole) then
756 +       t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
757 +       t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
758 +       t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
759  
760 +       t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
761 +       t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
762 +       t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
763 +    endif
764 +
765   #else
766      f(1,atom1) = f(1,atom1) + dudx
767      f(2,atom1) = f(2,atom1) + dudy
# Line 603 | Line 772 | contains
772      f(3,atom2) = f(3,atom2) - dudz
773      
774      if (i_is_Dipole .or. i_is_Quadrupole) then
775 <       t(1,atom1) = t(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
776 <       t(2,atom1) = t(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
777 <       t(3,atom1) = t(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
775 >       t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
776 >       t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
777 >       t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
778      endif
779 <      
779 >    if (i_is_Quadrupole) then
780 >       t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
781 >       t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
782 >       t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
783 >
784 >       t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
785 >       t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
786 >       t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
787 >    endif
788 >
789      if (j_is_Dipole .or. j_is_Quadrupole) then
790 <       t(1,atom2) = t(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
791 <       t(2,atom2) = t(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
792 <       t(3,atom2) = t(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
790 >       t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
791 >       t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
792 >       t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
793      endif
794 +    if (j_is_Quadrupole) then
795 +       t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
796 +       t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
797 +       t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
798 +
799 +       t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
800 +       t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
801 +       t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
802 +    endif
803 +
804   #endif
805      
806   #ifdef IS_MPI
# Line 634 | Line 822 | end module electrostatic_module
822      return
823    end subroutine doElectrostaticPair
824    
825 +
826 +  subroutine destroyElectrostaticTypes()
827 +    
828 +   if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
829 +
830 +  end subroutine destroyElectrostaticTypes
831 +
832   end module electrostatic_module

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