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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 2153 by chrisfen, Fri Apr 8 14:43:06 2005 UTC

# Line 76 | Line 76 | module electrostatic_module
76    public :: doElectrostaticPair
77    public :: getCharge
78    public :: getDipoleMoment
79 +  public :: pre22
80  
81    type :: Electrostatic
82       integer :: c_ident
# Line 319 | Line 320 | contains
320      real( kind = dp ), dimension(3,nLocal) :: f
321      real( kind = dp ), dimension(3,nLocal) :: t
322      
323 <    real (kind = dp), dimension(3) :: ul_i
324 <    real (kind = dp), dimension(3) :: ul_j
323 >    real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
324 >    real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j
325 >    real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i
326 >    real (kind = dp), dimension(3) :: dudux_j, duduy_j, duduz_j
327  
328      logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole
329      logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole
330      integer :: me1, me2, id1, id2
331      real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j
332 +    real (kind=dp) :: qxx_i, qyy_i, qzz_i
333 +    real (kind=dp) :: qxx_j, qyy_j, qzz_j
334 +    real (kind=dp) :: cx_i, cy_i, cz_i
335 +    real (kind=dp) :: cx_j, cy_j, cz_j
336 +    real (kind=dp) :: cx2, cy2, cz2
337      real (kind=dp) :: ct_i, ct_j, ct_ij, a1
338      real (kind=dp) :: riji, ri, ri2, ri3, ri4
339      real (kind=dp) :: pref, vterm, epot, dudr    
340      real (kind=dp) :: xhat, yhat, zhat
341      real (kind=dp) :: dudx, dudy, dudz
342      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 379 | Line 386 | contains
386      if (i_is_Dipole) then
387         mu_i = ElectrostaticMap(me1)%dipole_moment
388   #ifdef IS_MPI
389 <       ul_i(1) = eFrame_Row(3,atom1)
390 <       ul_i(2) = eFrame_Row(6,atom1)
391 <       ul_i(3) = eFrame_Row(9,atom1)
389 >       uz_i(1) = eFrame_Row(3,atom1)
390 >       uz_i(2) = eFrame_Row(6,atom1)
391 >       uz_i(3) = eFrame_Row(9,atom1)
392   #else
393 <       ul_i(1) = eFrame(3,atom1)
394 <       ul_i(2) = eFrame(6,atom1)
395 <       ul_i(3) = eFrame(9,atom1)
393 >       uz_i(1) = eFrame(3,atom1)
394 >       uz_i(2) = eFrame(6,atom1)
395 >       uz_i(3) = eFrame(9,atom1)
396   #endif
397 <       ct_i = ul_i(1)*drdxj + ul_i(2)*drdyj + ul_i(3)*drdzj
397 >       ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
398  
399         if (i_is_SplitDipole) then
400            d_i = ElectrostaticMap(me1)%split_dipole_distance
# Line 395 | Line 402 | contains
402        
403      endif
404  
405 +    if (i_is_Quadrupole) then
406 +       qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1)
407 +       qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2)
408 +       qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3)
409 + #ifdef IS_MPI
410 +       ux_i(1) = eFrame_Row(1,atom1)
411 +       ux_i(2) = eFrame_Row(4,atom1)
412 +       ux_i(3) = eFrame_Row(7,atom1)
413 +       uy_i(1) = eFrame_Row(2,atom1)
414 +       uy_i(2) = eFrame_Row(5,atom1)
415 +       uy_i(3) = eFrame_Row(8,atom1)
416 +       uz_i(1) = eFrame_Row(3,atom1)
417 +       uz_i(2) = eFrame_Row(6,atom1)
418 +       uz_i(3) = eFrame_Row(9,atom1)
419 + #else
420 +       ux_i(1) = eFrame(1,atom1)
421 +       ux_i(2) = eFrame(4,atom1)
422 +       ux_i(3) = eFrame(7,atom1)
423 +       uy_i(1) = eFrame(2,atom1)
424 +       uy_i(2) = eFrame(5,atom1)
425 +       uy_i(3) = eFrame(8,atom1)
426 +       uz_i(1) = eFrame(3,atom1)
427 +       uz_i(2) = eFrame(6,atom1)
428 +       uz_i(3) = eFrame(9,atom1)
429 + #endif
430 +       cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat
431 +       cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat
432 +       cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
433 +    endif
434 +
435 +
436      if (j_is_Charge) then
437         q_j = ElectrostaticMap(me2)%charge      
438      endif
# Line 402 | Line 440 | contains
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)*drdxj + uz_j(2)*drdyj + uz_j(3)*drdzj
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      epot = 0.0_dp
489      dudx = 0.0_dp
490      dudy = 0.0_dp
491      dudz = 0.0_dp
492  
493 <    duduix = 0.0_dp
494 <    duduiy = 0.0_dp
495 <    duduiz = 0.0_dp
493 >    dudux_i = 0.0_dp
494 >    duduy_i = 0.0_dp
495 >    duduz_i = 0.0_dp
496  
497 <    dudujx = 0.0_dp
498 <    dudujy = 0.0_dp
499 <    dudujz = 0.0_dp
497 >    dudux_j = 0.0_dp
498 >    duduy_j = 0.0_dp
499 >    duduz_j = 0.0_dp
500  
501      if (i_is_Charge) then
502  
# Line 462 | Line 530 | contains
530            sc2 = scale * scale
531              
532            pref = pre12 * q_i * mu_j
533 <          vterm = pref * ct_j * ri2 * scale
533 >          vterm = - pref * ct_j * ri2 * scale
534            vpair = vpair + vterm
535            epot = epot + sw * vterm
536  
# Line 470 | Line 538 | contains
538            !! r_j - r_i and the charge-dipole potential takes the origin
539            !! as the point dipole, which is atom j in this case.
540  
541 <          dudx = dudx + pref * sw * ri3 * ( ul_j(1) + 3.0d0*ct_j*xhat*sc2)
542 <          dudy = dudy + pref * sw * ri3 * ( ul_j(2) + 3.0d0*ct_j*yhat*sc2)
543 <          dudz = dudz + pref * sw * ri3 * ( ul_j(3) + 3.0d0*ct_j*zhat*sc2)
541 >          dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
542 >          dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
543 >          dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
544  
545 <          dudujx = dudujx - pref * sw * ri2 * xhat * scale
546 <          dudujy = dudujy - pref * sw * ri2 * yhat * scale
547 <          dudujz = dudujz - pref * sw * ri2 * zhat * scale
545 >          duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale
546 >          duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale
547 >          duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale
548            
549 +       endif
550 +
551 +       if (j_is_Quadrupole) then
552 +          ri2 = riji * riji
553 +          ri3 = ri2 * riji
554 +          ri4 = ri2 * ri2
555 +          cx2 = cx_j * cx_j
556 +          cy2 = cy_j * cy_j
557 +          cz2 = cz_j * cz_j
558 +
559 +
560 +          pref =  pre14 * q_i / 1.0_dp
561 +          vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
562 +               qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
563 +               qzz_j * (3.0_dp*cz2 - 1.0_dp))
564 +          vpair = vpair + vterm
565 +          epot = epot + sw * vterm
566 +
567 +          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat - pref * sw * ri4 * ( &
568 +               qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
569 +               qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
570 +               qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
571 +          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat - pref * sw * ri4 * ( &
572 +               qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
573 +               qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
574 +               qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
575 +          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat - pref * sw * ri4 * ( &
576 +               qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
577 +               qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
578 +               qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
579 +          
580 +          dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat)
581 +          dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat)
582 +          dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat)
583 +
584 +          duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat)
585 +          duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat)
586 +          duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat)
587 +
588 +          duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat)
589 +          duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat)
590 +          duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat)
591         endif
592  
593      endif
# Line 504 | Line 614 | contains
614            vpair = vpair + vterm
615            epot = epot + sw * vterm
616  
617 <          dudx = dudx + pref * sw * ri3 * ( ul_i(1) - 3.0d0 * ct_i * xhat*sc2)
618 <          dudy = dudy + pref * sw * ri3 * ( ul_i(2) - 3.0d0 * ct_i * yhat*sc2)
619 <          dudz = dudz + pref * sw * ri3 * ( ul_i(3) - 3.0d0 * ct_i * zhat*sc2)
617 >          dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
618 >          dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
619 >          dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
620  
621 <          duduix = duduix + pref * sw * ri2 * xhat * scale
622 <          duduiy = duduiy + pref * sw * ri2 * yhat * scale
623 <          duduiz = duduiz + pref * sw * ri2 * zhat * scale
621 >          duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale
622 >          duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale
623 >          duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale
624         endif
625  
626         if (j_is_Dipole) then
# Line 534 | Line 644 | contains
644               endif
645            endif
646  
647 <          ct_ij = ul_i(1)*ul_j(1) + ul_i(2)*ul_j(2) + ul_i(3)*ul_j(3)
647 >          ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
648  
649            ri2 = ri * ri
650            ri3 = ri2 * ri
# Line 548 | Line 658 | contains
658            
659            a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
660  
661 <          dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*ul_j(1)-ct_j*ul_i(1))
662 <          dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*ul_j(2)-ct_j*ul_i(2))
663 <          dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*ul_j(3)-ct_j*ul_i(3))
661 >          dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
662 >          dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
663 >          dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
664  
665 <          duduix = duduix + pref*sw*ri3*(ul_j(1) - 3.0d0*ct_j*xhat*sc2)
666 <          duduiy = duduiy + pref*sw*ri3*(ul_j(2) - 3.0d0*ct_j*yhat*sc2)
667 <          duduiz = duduiz + pref*sw*ri3*(ul_j(3) - 3.0d0*ct_j*zhat*sc2)
665 >          duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
666 >          duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
667 >          duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
668  
669 <          dudujx = dudujx + pref*sw*ri3*(ul_i(1) - 3.0d0*ct_i*xhat*sc2)
670 <          dudujy = dudujy + pref*sw*ri3*(ul_i(2) - 3.0d0*ct_i*yhat*sc2)
671 <          dudujz = dudujz + pref*sw*ri3*(ul_i(3) - 3.0d0*ct_i*zhat*sc2)
669 >          duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
670 >          duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
671 >          duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
672         endif
673  
674      endif
675 +
676 +    if (i_is_Quadrupole) then
677 +       if (j_is_Charge) then
678 +          
679 +          ri2 = riji * riji
680 +          ri3 = ri2 * riji
681 +          ri4 = ri2 * ri2
682 +          cx2 = cx_i * cx_i
683 +          cy2 = cy_i * cy_i
684 +          cz2 = cz_i * cz_i
685 +          
686 +          pref = pre14 * q_j / 1.0_dp
687 +          vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
688 +               qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
689 +               qzz_i * (3.0_dp*cz2 - 1.0_dp))
690 +          vpair = vpair + vterm
691 +          epot = epot + sw * vterm
692 +          
693 +          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat - pref * sw * ri4 * ( &
694 +               qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
695 +               qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
696 +               qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
697 +          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat - pref * sw * ri4 * ( &
698 +               qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
699 +               qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
700 +               qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
701 +          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat - pref * sw * ri4 * ( &
702 +               qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
703 +               qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
704 +               qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
705 +          
706 +          dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat)
707 +          dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat)
708 +          dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat)
709 +          
710 +          duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat)
711 +          duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat)
712 +          duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat)
713 +          
714 +          duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat)
715 +          duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat)
716 +          duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat)
717 +       endif
718 +    endif
719 +      
720      
721      if (do_pot) then
722   #ifdef IS_MPI
# Line 582 | Line 737 | contains
737      f_Col(3,atom2) = f_Col(3,atom2) - dudz
738      
739      if (i_is_Dipole .or. i_is_Quadrupole) then
740 <       t_Row(1,atom1) = t_Row(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
741 <       t_Row(2,atom1) = t_Row(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
742 <       t_Row(3,atom1) = t_Row(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
740 >       t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
741 >       t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
742 >       t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
743      endif
744 +    if (i_is_Quadrupole) then
745 +       t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
746 +       t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
747 +       t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
748  
749 +       t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
750 +       t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
751 +       t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
752 +    endif
753 +
754      if (j_is_Dipole .or. j_is_Quadrupole) then
755 <       t_Col(1,atom2) = t_Col(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
756 <       t_Col(2,atom2) = t_Col(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
757 <       t_Col(3,atom2) = t_Col(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
755 >       t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
756 >       t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
757 >       t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
758      endif
759 +    if (j_is_Quadrupole) then
760 +       t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
761 +       t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
762 +       t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
763  
764 +       t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
765 +       t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
766 +       t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
767 +    endif
768 +
769   #else
770      f(1,atom1) = f(1,atom1) + dudx
771      f(2,atom1) = f(2,atom1) + dudy
# Line 603 | Line 776 | contains
776      f(3,atom2) = f(3,atom2) - dudz
777      
778      if (i_is_Dipole .or. i_is_Quadrupole) then
779 <       t(1,atom1) = t(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
780 <       t(2,atom1) = t(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
781 <       t(3,atom1) = t(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
779 >       t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
780 >       t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
781 >       t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
782      endif
783 <      
783 >    if (i_is_Quadrupole) then
784 >       t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
785 >       t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
786 >       t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
787 >
788 >       t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
789 >       t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
790 >       t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
791 >    endif
792 >
793      if (j_is_Dipole .or. j_is_Quadrupole) then
794 <       t(1,atom2) = t(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
795 <       t(2,atom2) = t(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
796 <       t(3,atom2) = t(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
794 >       t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
795 >       t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
796 >       t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
797      endif
798 +    if (j_is_Quadrupole) then
799 +       t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
800 +       t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
801 +       t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
802 +
803 +       t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
804 +       t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
805 +       t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
806 +    endif
807 +
808   #endif
809      
810   #ifdef IS_MPI

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