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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2402 by chrisfen, Tue Nov 1 19:09:30 2005 UTC vs.
Revision 2717 by gezelter, Mon Apr 17 21:49:12 2006 UTC

# Line 47 | Line 47 | module electrostatic_module
47    use vector_class
48    use simulation
49    use status
50 +  use interpolation
51   #ifdef IS_MPI
52    use mpiSimulation
53   #endif
# Line 58 | Line 59 | module electrostatic_module
59   #define __FORTRAN90
60   #include "UseTheForce/DarkSide/fInteractionMap.h"
61   #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
62 + #include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h"
63  
64  
65    !! these prefactors convert the multipole interactions into kcal / mol
66    !! all were computed assuming distances are measured in angstroms
67    !! Charge-Charge, assuming charges are measured in electrons
68 <  real(kind=dp), parameter :: pre11 = 332.0637778_dp
68 >  real(kind=dp), parameter :: pre11 = 332.0637778d0
69    !! Charge-Dipole, assuming charges are measured in electrons, and
70    !! dipoles are measured in debyes
71 <  real(kind=dp), parameter :: pre12 = 69.13373_dp
71 >  real(kind=dp), parameter :: pre12 = 69.13373d0
72    !! Dipole-Dipole, assuming dipoles are measured in debyes
73 <  real(kind=dp), parameter :: pre22 = 14.39325_dp
73 >  real(kind=dp), parameter :: pre22 = 14.39325d0
74    !! Charge-Quadrupole, assuming charges are measured in electrons, and
75    !! quadrupoles are measured in 10^-26 esu cm^2
76    !! This unit is also known affectionately as an esu centi-barn.
77 <  real(kind=dp), parameter :: pre14 = 69.13373_dp
77 >  real(kind=dp), parameter :: pre14 = 69.13373d0
78  
79 <  !! variables to handle different summation methods for long-range electrostatics:
79 >  !! variables to handle different summation methods for long-range
80 >  !! electrostatics:
81    integer, save :: summationMethod = NONE
82 +  integer, save :: screeningMethod = UNDAMPED
83    logical, save :: summationMethodChecked = .false.
84    real(kind=DP), save :: defaultCutoff = 0.0_DP
85    real(kind=DP), save :: defaultCutoff2 = 0.0_DP
86    logical, save :: haveDefaultCutoff = .false.
87    real(kind=DP), save :: dampingAlpha = 0.0_DP
88 +  real(kind=DP), save :: alpha2 = 0.0_DP
89    logical, save :: haveDampingAlpha = .false.
90    real(kind=DP), save :: dielectric = 1.0_DP
91    logical, save :: haveDielectric = .false.
87 –  real(kind=DP), save :: constERFC = 0.0_DP
92    real(kind=DP), save :: constEXP = 0.0_DP
93    real(kind=dp), save :: rcuti = 0.0_DP
94    real(kind=dp), save :: rcuti2 = 0.0_DP
# Line 97 | Line 101 | module electrostatic_module
101    real(kind=dp), save :: rrfsq = 1.0_DP
102    real(kind=dp), save :: preRF = 0.0_DP
103    real(kind=dp), save :: preRF2 = 0.0_DP
104 <
105 < #ifdef __IFC
104 >  real(kind=dp), save :: f0 = 1.0_DP
105 >  real(kind=dp), save :: f1 = 1.0_DP
106 >  real(kind=dp), save :: f2 = 0.0_DP
107 >  real(kind=dp), save :: f3 = 0.0_DP
108 >  real(kind=dp), save :: f4 = 0.0_DP
109 >  real(kind=dp), save :: f0c = 1.0_DP
110 >  real(kind=dp), save :: f1c = 1.0_DP
111 >  real(kind=dp), save :: f2c = 0.0_DP
112 >  real(kind=dp), save :: f3c = 0.0_DP
113 >  real(kind=dp), save :: f4c = 0.0_DP
114 >
115 > #if defined(__IFC) || defined(__PGI)
116   ! error function for ifc version > 7.
117    double precision, external :: derfc
118   #endif
119    
120    public :: setElectrostaticSummationMethod
121 +  public :: setScreeningMethod
122    public :: setElectrostaticCutoffRadius
123 <  public :: setDampedWolfAlpha
123 >  public :: setDampingAlpha
124    public :: setReactionFieldDielectric
125 +  public :: buildElectroSplines
126    public :: newElectrostaticType
127    public :: setCharge
128    public :: setDipoleMoment
# Line 119 | Line 135 | module electrostatic_module
135    public :: self_self
136    public :: rf_self_excludes
137  
138 +
139    type :: Electrostatic
140       integer :: c_ident
141       logical :: is_Charge = .false.
# Line 134 | Line 151 | contains
151  
152    type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap
153  
154 +  logical, save :: hasElectrostaticMap
155 +
156   contains
157  
158    subroutine setElectrostaticSummationMethod(the_ESM)
# Line 147 | Line 166 | contains
166  
167    end subroutine setElectrostaticSummationMethod
168  
169 +  subroutine setScreeningMethod(the_SM)
170 +    integer, intent(in) :: the_SM    
171 +    screeningMethod = the_SM
172 +  end subroutine setScreeningMethod
173 +
174    subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw)
175      real(kind=dp), intent(in) :: thisRcut
176      real(kind=dp), intent(in) :: thisRsw
177      defaultCutoff = thisRcut
178 +    defaultCutoff2 = defaultCutoff*defaultCutoff
179      rrf = defaultCutoff
180      rt = thisRsw
181      haveDefaultCutoff = .true.
182    end subroutine setElectrostaticCutoffRadius
183  
184 <  subroutine setDampedWolfAlpha(thisAlpha)
184 >  subroutine setDampingAlpha(thisAlpha)
185      real(kind=dp), intent(in) :: thisAlpha
186      dampingAlpha = thisAlpha
187 +    alpha2 = dampingAlpha*dampingAlpha
188      haveDampingAlpha = .true.
189 <  end subroutine setDampedWolfAlpha
189 >  end subroutine setDampingAlpha
190    
191    subroutine setReactionFieldDielectric(thisDielectric)
192      real(kind=dp), intent(in) :: thisDielectric
# Line 168 | Line 194 | contains
194      haveDielectric = .true.
195    end subroutine setReactionFieldDielectric
196  
197 +  subroutine buildElectroSplines()
198 +  end subroutine buildElectroSplines
199 +
200    subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
201         is_SplitDipole, is_Quadrupole, is_Tap, status)
202  
# Line 195 | Line 224 | contains
224            return
225         end if
226  
227 <       if (.not. allocated(ElectrostaticMap)) then
199 <          allocate(ElectrostaticMap(nAtypes))
200 <       endif
227 >       allocate(ElectrostaticMap(nAtypes))
228  
229      end if
230  
# Line 215 | Line 242 | contains
242      ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole
243      ElectrostaticMap(myATID)%is_Tap = is_Tap
244  
245 +    hasElectrostaticMap = .true.
246 +
247    end subroutine newElectrostaticType
248  
249    subroutine setCharge(c_ident, charge, status)
# Line 226 | Line 255 | contains
255      status = 0
256      myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
257  
258 <    if (.not.allocated(ElectrostaticMap)) then
258 >    if (.not.hasElectrostaticMap) then
259         call handleError("electrostatic", "no ElectrostaticMap was present before first call of setCharge!")
260         status = -1
261         return
# Line 256 | Line 285 | contains
285      status = 0
286      myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
287  
288 <    if (.not.allocated(ElectrostaticMap)) then
288 >    if (.not.hasElectrostaticMap) then
289         call handleError("electrostatic", "no ElectrostaticMap was present before first call of setDipoleMoment!")
290         status = -1
291         return
# Line 286 | Line 315 | contains
315      status = 0
316      myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
317  
318 <    if (.not.allocated(ElectrostaticMap)) then
318 >    if (.not.hasElectrostaticMap) then
319         call handleError("electrostatic", "no ElectrostaticMap was present before first call of setSplitDipoleDistance!")
320         status = -1
321         return
# Line 316 | Line 345 | contains
345      status = 0
346      myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
347  
348 <    if (.not.allocated(ElectrostaticMap)) then
348 >    if (.not.hasElectrostaticMap) then
349         call handleError("electrostatic", "no ElectrostaticMap was present before first call of setQuadrupoleMoments!")
350         status = -1
351         return
# Line 347 | Line 376 | contains
376      integer :: localError
377      real(kind=dp) :: c
378  
379 <    if (.not.allocated(ElectrostaticMap)) then
379 >    if (.not.hasElectrostaticMap) then
380         call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!")
381         return
382      end if
# Line 365 | Line 394 | contains
394      integer :: localError
395      real(kind=dp) :: dm
396  
397 <    if (.not.allocated(ElectrostaticMap)) then
397 >    if (.not.hasElectrostaticMap) then
398         call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!")
399         return
400      end if
# Line 389 | Line 418 | contains
418      rcuti3 = rcuti2*rcuti
419      rcuti4 = rcuti2*rcuti2
420  
421 <    if (summationMethod .eq. DAMPED_WOLF) then
421 >    if (screeningMethod .eq. DAMPED) then
422         if (.not.haveDampingAlpha) then
423            call handleError("checkSummationMethod", "no Damping Alpha set!")
424         endif
# Line 398 | Line 427 | contains
427            call handleError("checkSummationMethod", "no Default Cutoff set!")
428         endif
429  
430 <       constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff)
402 <       constERFC = derfc(dampingAlpha*defaultCutoff)
430 >       constEXP = exp(-alpha2*defaultCutoff2)
431         invRootPi = 0.56418958354775628695d0
432 <       alphaPi = 2*dampingAlpha*invRootPi
433 <      
432 >       alphaPi = 2.0d0*dampingAlpha*invRootPi
433 >       f0c = derfc(dampingAlpha*defaultCutoff)
434 >       f1c = alphaPi*defaultCutoff*constEXP + f0c
435 >       f2c = alphaPi*2.0d0*alpha2*constEXP
436 >       f3c = alphaPi*2.0d0*alpha2*constEXP*defaultCutoff2*defaultCutoff
437      endif
438  
439      if (summationMethod .eq. REACTION_FIELD) then
# Line 420 | Line 451 | contains
451      summationMethodChecked = .true.
452    end subroutine checkSummationMethod
453  
454 < !!$
455 < !!$  subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
456 < !!$       vpair, fpair, pot, eFrame, f, t, do_pot)
426 <  subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
427 <       vpair, fpair, pot, eFrame, f, t, do_pot, felec)
454 >
455 >  subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, &
456 >       vpair, fpair, pot, eFrame, f, t, do_pot)
457  
458      logical, intent(in) :: do_pot
459  
460      integer, intent(in) :: atom1, atom2
461      integer :: localError
462  
463 <    real(kind=dp), intent(in) :: rij, r2, sw
463 >    real(kind=dp), intent(in) :: rij, r2, sw, rcut
464      real(kind=dp), intent(in), dimension(3) :: d
465      real(kind=dp), intent(inout) :: vpair
466      real(kind=dp), intent(inout), dimension(3) :: fpair    
438 –    real(kind=dp), intent(inout), dimension(3) :: felec
467  
468      real( kind = dp ) :: pot
469      real( kind = dp ), dimension(9,nLocal) :: eFrame
470      real( kind = dp ), dimension(3,nLocal) :: f
471 +    real( kind = dp ), dimension(3,nLocal) :: felec
472      real( kind = dp ), dimension(3,nLocal) :: t
473  
474      real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
# Line 457 | Line 486 | contains
486      real (kind=dp) :: cx_i, cy_i, cz_i
487      real (kind=dp) :: cx_j, cy_j, cz_j
488      real (kind=dp) :: cx2, cy2, cz2
489 <    real (kind=dp) :: ct_i, ct_j, ct_ij, a1
489 >    real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1
490      real (kind=dp) :: riji, ri, ri2, ri3, ri4
491      real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
492      real (kind=dp) :: xhat, yhat, zhat
493      real (kind=dp) :: dudx, dudy, dudz
494      real (kind=dp) :: scale, sc2, bigR
495 <    real (kind=dp) :: varERFC, varEXP
496 <    real (kind=dp) :: limScale
495 >    real (kind=dp) :: varEXP
496 >    real (kind=dp) :: pot_term
497      real (kind=dp) :: preVal, rfVal
498 +    real (kind=dp) :: f13, f134
499  
470 –    if (.not.allocated(ElectrostaticMap)) then
471 –       call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
472 –       return
473 –    end if
474 –
500      if (.not.summationMethodChecked) then
501         call checkSummationMethod()
502      endif
# Line 610 | Line 635 | contains
635         cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
636      endif
637    
638 <    epot = 0.0_dp
639 <    dudx = 0.0_dp
640 <    dudy = 0.0_dp
641 <    dudz = 0.0_dp
638 >    epot = 0.0d0
639 >    dudx = 0.0d0
640 >    dudy = 0.0d0
641 >    dudz = 0.0d0
642  
643 <    dudux_i = 0.0_dp
644 <    duduy_i = 0.0_dp
645 <    duduz_i = 0.0_dp
643 >    dudux_i = 0.0d0
644 >    duduy_i = 0.0d0
645 >    duduz_i = 0.0d0
646  
647 <    dudux_j = 0.0_dp
648 <    duduy_j = 0.0_dp
649 <    duduz_j = 0.0_dp
647 >    dudux_j = 0.0d0
648 >    duduy_j = 0.0d0
649 >    duduz_j = 0.0d0
650  
651      if (i_is_Charge) then
652  
653         if (j_is_Charge) then
654 +          if (screeningMethod .eq. DAMPED) then
655 +             f0 = derfc(dampingAlpha*rij)
656 +             varEXP = exp(-alpha2*rij*rij)
657 +             f1 = alphaPi*rij*varEXP + f0
658 +          endif
659  
660 <          if (summationMethod .eq. UNDAMPED_WOLF) then
631 <             vterm = pre11 * q_i * q_j * (riji - rcuti)
632 <             vpair = vpair + vterm
633 <             epot = epot + sw*vterm
634 <            
635 <             dudr  = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)
636 <            
637 <             dudx = dudx + dudr * xhat
638 <             dudy = dudy + dudr * yhat
639 <             dudz = dudz + dudr * zhat
660 >          preVal = pre11 * q_i * q_j
661  
662 <          elseif (summationMethod .eq. DAMPED_WOLF) then
663 <             varERFC = derfc(dampingAlpha*rij)
643 <             varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij)
644 <             vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti)
645 <             vpair = vpair + vterm
646 <             epot = epot + sw*vterm
662 >          if (summationMethod .eq. SHIFTED_POTENTIAL) then
663 >             vterm = preVal * (riji*f0 - rcuti*f0c)
664              
665 <             dudr  = -sw*pre11*q_i*q_j * (((varERFC*riji*riji &
666 <                  + alphaPi*varEXP*riji) - (constERFC*rcuti2 &
667 <                  + alphaPi*constEXP*rcuti)) )
665 >             dudr  = -sw * preVal * riji * riji * f1
666 >  
667 >          elseif (summationMethod .eq. SHIFTED_FORCE) then
668 >             vterm = preVal * ( riji*f0 - rcuti*f0c + &
669 >                  f1c*rcuti2*(rij-defaultCutoff) )
670              
671 <             dudx = dudx + dudr * xhat
672 <             dudy = dudy + dudr * yhat
654 <             dudz = dudz + dudr * zhat
655 <
671 >             dudr  = -sw*preVal * (riji*riji*f1 - rcuti2*f1c)
672 >  
673            elseif (summationMethod .eq. REACTION_FIELD) then
657 –             preVal = pre11 * q_i * q_j
674               rfVal = preRF*rij*rij
675               vterm = preVal * ( riji + rfVal )
676              
661 –             vpair = vpair + vterm
662 –             epot = epot + sw*vterm
663 –            
677               dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
678 <            
666 <             dudx = dudx + dudr * xhat
667 <             dudy = dudy + dudr * yhat
668 <             dudz = dudz + dudr * zhat
669 <
678 >  
679            else
680 <             vterm = pre11 * q_i * q_j * riji
672 <             vpair = vpair + vterm
673 <             epot = epot + sw*vterm
680 >             vterm = preVal * riji*f0
681              
682 <             dudr  = - sw * vterm * riji
683 <            
677 <             dudx = dudx + dudr * xhat
678 <             dudy = dudy + dudr * yhat
679 <             dudz = dudz + dudr * zhat
680 <
682 >             dudr  = - sw * preVal * riji*riji*f1
683 >  
684            endif
685  
686 +          vpair = vpair + vterm
687 +          epot = epot + sw*vterm
688 +
689 +          dudx = dudx + dudr * xhat
690 +          dudy = dudy + dudr * yhat
691 +          dudz = dudz + dudr * zhat
692 +
693         endif
694  
695         if (j_is_Dipole) then
696 +          if (screeningMethod .eq. DAMPED) then
697 +             f0 = derfc(dampingAlpha*rij)
698 +             varEXP = exp(-alpha2*rij*rij)
699 +             f1 = alphaPi*rij*varEXP + f0
700 +             f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij
701 +          endif
702  
703            pref = pre12 * q_i * mu_j
704  
705 <          if (summationMethod .eq. UNDAMPED_WOLF) then
690 <             ri2 = riji * riji
691 <             ri3 = ri2 * riji
692 <
693 <             pref = pre12 * q_i * mu_j
694 <             vterm = - pref * ct_j * (ri2 - rcuti2)
695 <             vpair = vpair + vterm
696 <             epot = epot + sw*vterm
697 <            
698 <             !! this has a + sign in the () because the rij vector is
699 <             !! r_j - r_i and the charge-dipole potential takes the origin
700 <             !! as the point dipole, which is atom j in this case.
701 <            
702 <             dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
703 <                  - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) )
704 <             dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
705 <                  - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) )
706 <             dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
707 <                  - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) )
708 <            
709 <             duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
710 <             duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
711 <             duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
712 <
713 <          elseif (summationMethod .eq. REACTION_FIELD) then
705 >          if (summationMethod .eq. REACTION_FIELD) then
706               ri2 = riji * riji
707               ri3 = ri2 * riji
708      
717 –             pref = pre12 * q_i * mu_j
709               vterm = - pref * ct_j * ( ri2 - preRF2*rij )
710               vpair = vpair + vterm
711               epot = epot + sw*vterm
# Line 735 | Line 726 | contains
726  
727            else
728               if (j_is_SplitDipole) then
729 <                BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
730 <                ri = 1.0_dp / BigR
729 >                BigR = sqrt(r2 + 0.25d0 * d_j * d_j)
730 >                ri = 1.0d0 / BigR
731                  scale = rij * ri
732               else
733                  ri = riji
734 <                scale = 1.0_dp
734 >                scale = 1.0d0
735               endif
736              
737               ri2 = ri * ri
738               ri3 = ri2 * ri
739               sc2 = scale * scale
740  
741 <             pref = pre12 * q_i * mu_j
742 <             vterm = - pref * ct_j * ri2 * scale
741 >             pot_term =  ri2 * scale * f1
742 >             vterm = - pref * ct_j * pot_term
743               vpair = vpair + vterm
744               epot = epot + sw*vterm
745              
# Line 756 | Line 747 | contains
747               !! r_j - r_i and the charge-dipole potential takes the origin
748               !! as the point dipole, which is atom j in this case.
749              
750 <             dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
751 <             dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
752 <             dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
753 <            
754 <             duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale
755 <             duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale
756 <             duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale
750 >             dudx = dudx - sw*pref * ri3 * ( uz_j(1)*f1 - &
751 >                  ct_j*xhat*sc2*( 3.0d0*f1 + f3 ) )
752 >             dudy = dudy - sw*pref * ri3 * ( uz_j(2)*f1 - &
753 >                  ct_j*yhat*sc2*( 3.0d0*f1 + f3 ) )
754 >             dudz = dudz - sw*pref * ri3 * ( uz_j(3)*f1 - &
755 >                  ct_j*zhat*sc2*( 3.0d0*f1 + f3 ) )
756 >                          
757 >             duduz_j(1) = duduz_j(1) - sw*pref * pot_term * xhat
758 >             duduz_j(2) = duduz_j(2) - sw*pref * pot_term * yhat
759 >             duduz_j(3) = duduz_j(3) - sw*pref * pot_term * zhat
760  
761            endif
762         endif
763  
764         if (j_is_Quadrupole) then
765 +          if (screeningMethod .eq. DAMPED) then
766 +             f0 = derfc(dampingAlpha*rij)
767 +             varEXP = exp(-alpha2*rij*rij)
768 +             f1 = alphaPi*rij*varEXP + f0
769 +             f2 = alphaPi*2.0d0*alpha2*varEXP
770 +             f3 = f2*rij*rij*rij
771 +             f4 = 2.0d0*alpha2*f2*rij
772 +          endif
773 +
774            ri2 = riji * riji
775            ri3 = ri2 * riji
776            ri4 = ri2 * ri2
# Line 775 | Line 778 | contains
778            cy2 = cy_j * cy_j
779            cz2 = cz_j * cz_j
780  
781 <          if (summationMethod .eq. UNDAMPED_WOLF) then
782 <             pref =  pre14 * q_i / 3.0_dp
783 <             vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
784 <                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
785 <                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
786 <             vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
787 <                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
785 <                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
786 <             vpair = vpair + ( vterm1 - vterm2 )
787 <             epot = epot + sw*( vterm1 - vterm2 )
788 <            
789 <             dudx = dudx - (5.0_dp * &
790 <                  (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( &
791 <                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - &
792 <                  qxx_j*2.0_dp*(xhat - rcuti*d(1))) + &
793 <                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - &
794 <                  qyy_j*2.0_dp*(xhat - rcuti*d(1))) + &
795 <                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - &
796 <                  qzz_j*2.0_dp*(xhat - rcuti*d(1))) )
797 <             dudy = dudy - (5.0_dp * &
798 <                  (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( &
799 <                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - &
800 <                  qxx_j*2.0_dp*(yhat - rcuti*d(2))) + &
801 <                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - &
802 <                  qyy_j*2.0_dp*(yhat - rcuti*d(2))) + &
803 <                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - &
804 <                  qzz_j*2.0_dp*(yhat - rcuti*d(2))) )
805 <             dudz = dudz - (5.0_dp * &
806 <                  (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( &
807 <                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - &
808 <                  qxx_j*2.0_dp*(zhat - rcuti*d(3))) + &
809 <                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - &
810 <                  qyy_j*2.0_dp*(zhat - rcuti*d(3))) + &
811 <                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - &
812 <                  qzz_j*2.0_dp*(zhat - rcuti*d(3))) )
813 <            
814 <             dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -&
815 <                  rcuti4*(qxx_j*6.0_dp*cx_j*d(1)))
816 <             dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -&
817 <                  rcuti4*(qxx_j*6.0_dp*cx_j*d(2)))
818 <             dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -&
819 <                  rcuti4*(qxx_j*6.0_dp*cx_j*d(3)))
820 <            
821 <             duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -&
822 <                  rcuti4*(qyy_j*6.0_dp*cx_j*d(1)))
823 <             duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -&
824 <                  rcuti4*(qyy_j*6.0_dp*cx_j*d(2)))
825 <             duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -&
826 <                  rcuti4*(qyy_j*6.0_dp*cx_j*d(3)))
827 <            
828 <             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -&
829 <                  rcuti4*(qzz_j*6.0_dp*cx_j*d(1)))
830 <             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -&
831 <                  rcuti4*(qzz_j*6.0_dp*cx_j*d(2)))
832 <             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -&
833 <                  rcuti4*(qzz_j*6.0_dp*cx_j*d(3)))
834 <        
835 <          else
836 <             pref =  pre14 * q_i / 3.0_dp
837 <             vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
838 <                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
839 <                  qzz_j * (3.0_dp*cz2 - 1.0_dp))
840 <             vpair = vpair + vterm
841 <             epot = epot + sw*vterm
842 <            
843 <             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
844 <                  qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
845 <                  qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
846 <                  qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
847 <             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( &
848 <                  qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
849 <                  qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
850 <                  qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
851 <             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( &
852 <                  qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
853 <                  qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
854 <                  qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
855 <            
856 <             dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
857 <             dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
858 <             dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
859 <            
860 <             duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
861 <             duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
862 <             duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
863 <            
864 <             duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
865 <             duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
866 <             duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
781 >          pref =  pre14 * q_i / 3.0d0
782 >          pot_term = ri3*(qxx_j * (3.0d0*cx2 - 1.0d0) + &
783 >               qyy_j * (3.0d0*cy2 - 1.0d0) + &
784 >               qzz_j * (3.0d0*cz2 - 1.0d0))
785 >          vterm = pref * (pot_term*f1 + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f2)
786 >          vpair = vpair + vterm
787 >          epot = epot + sw*vterm
788            
789 <          endif
789 >          dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + &
790 >               sw*pref*ri4 * ( &
791 >               qxx_j*(2.0d0*cx_j*ux_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
792 >               qyy_j*(2.0d0*cy_j*uy_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
793 >               qzz_j*(2.0d0*cz_j*uz_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) ) &
794 >               + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
795 >          dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + &
796 >               sw*pref*ri4 * ( &
797 >               qxx_j*(2.0d0*cx_j*ux_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
798 >               qyy_j*(2.0d0*cy_j*uy_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
799 >               qzz_j*(2.0d0*cz_j*uz_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) ) &
800 >               + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
801 >          dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + &
802 >               sw*pref*ri4 * ( &
803 >               qxx_j*(2.0d0*cx_j*ux_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
804 >               qyy_j*(2.0d0*cy_j*uy_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
805 >               qzz_j*(2.0d0*cz_j*uz_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) ) &
806 >               + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
807 >          
808 >          dudux_j(1) = dudux_j(1) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*xhat) &
809 >               * (3.0d0*f1 + f3) )
810 >          dudux_j(2) = dudux_j(2) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*yhat) &
811 >               * (3.0d0*f1 + f3) )
812 >          dudux_j(3) = dudux_j(3) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*zhat) &
813 >               * (3.0d0*f1 + f3) )
814 >          
815 >          duduy_j(1) = duduy_j(1) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*xhat) &
816 >               * (3.0d0*f1 + f3) )
817 >          duduy_j(2) = duduy_j(2) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*yhat) &
818 >               * (3.0d0*f1 + f3) )
819 >          duduy_j(3) = duduy_j(3) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*zhat) &
820 >               * (3.0d0*f1 + f3) )
821 >          
822 >          duduz_j(1) = duduz_j(1) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*xhat) &
823 >               * (3.0d0*f1 + f3) )
824 >          duduz_j(2) = duduz_j(2) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*yhat) &
825 >               * (3.0d0*f1 + f3) )
826 >          duduz_j(3) = duduz_j(3) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*zhat) &
827 >               * (3.0d0*f1 + f3) )
828 >          
829         endif
830      endif
831 <
831 >    
832      if (i_is_Dipole) then
833  
834         if (j_is_Charge) then
835 +          if (screeningMethod .eq. DAMPED) then
836 +             f0 = derfc(dampingAlpha*rij)
837 +             varEXP = exp(-alpha2*rij*rij)
838 +             f1 = alphaPi*rij*varEXP + f0
839 +             f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij
840 +          endif
841            
842            pref = pre12 * q_j * mu_i
843            
844 <          if (summationMethod .eq. UNDAMPED_WOLF) then
844 >          if (summationMethod .eq. SHIFTED_POTENTIAL) then
845               ri2 = riji * riji
846               ri3 = ri2 * riji
847 +            
848 +             pot_term = ri2*f1 - rcuti2*f1c
849 +             vterm = pref * ct_i * pot_term
850 +             vpair = vpair + vterm
851 +             epot = epot + sw*vterm
852 +            
853 +             dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) )
854 +             dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) )
855 +             dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) )
856 +            
857 +             duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
858 +             duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
859 +             duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
860  
861 <             pref = pre12 * q_j * mu_i
862 <             vterm = pref * ct_i * (ri2 - rcuti2)
861 >          elseif (summationMethod .eq. SHIFTED_FORCE) then
862 >             ri2 = riji * riji
863 >             ri3 = ri2 * riji
864 >
865 >             !! might need a -(f1c-f0c) or dct_i/dr in the derivative term...
866 >             pot_term = ri2*f1 - rcuti2*f1c + &
867 >                  (2.0d0*rcuti3*f1c + f2c)*( rij - defaultCutoff )
868 >             vterm = pref * ct_i * pot_term
869               vpair = vpair + vterm
870               epot = epot + sw*vterm
871              
872 <             dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) &
873 <                  - rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) )
874 <             dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) &
875 <                  - rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) )
876 <             dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) &
877 <                  - rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) )
872 >             dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) &
873 >                  - rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
874 >             dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) &
875 >                  - rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
876 >             dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) &
877 >                  - rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
878              
879 <             duduz_i(1) = duduz_i(1) + sw*pref*( ri2*xhat - d(1)*rcuti3 )
880 <             duduz_i(2) = duduz_i(2) + sw*pref*( ri2*yhat - d(2)*rcuti3 )
881 <             duduz_i(3) = duduz_i(3) + sw*pref*( ri2*zhat - d(3)*rcuti3 )
882 <
879 >             duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
880 >             duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
881 >             duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
882 >
883            elseif (summationMethod .eq. REACTION_FIELD) then
884               ri2 = riji * riji
885               ri3 = ri2 * riji
886  
902 –             pref = pre12 * q_j * mu_i
887               vterm = pref * ct_i * ( ri2 - preRF2*rij )
888               vpair = vpair + vterm
889               epot = epot + sw*vterm
# Line 917 | Line 901 | contains
901  
902            else
903               if (i_is_SplitDipole) then
904 <                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
905 <                ri = 1.0_dp / BigR
904 >                BigR = sqrt(r2 + 0.25d0 * d_i * d_i)
905 >                ri = 1.0d0 / BigR
906                  scale = rij * ri
907               else
908                  ri = riji
909 <                scale = 1.0_dp
909 >                scale = 1.0d0
910               endif
911              
912               ri2 = ri * ri
913               ri3 = ri2 * ri
914               sc2 = scale * scale
915  
916 <             pref = pre12 * q_j * mu_i
917 <             vterm = pref * ct_i * ri2 * scale
916 >             pot_term = ri2 * f1 * scale
917 >             vterm = pref * ct_i * pot_term
918               vpair = vpair + vterm
919               epot = epot + sw*vterm
920              
921 <             dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
922 <             dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
923 <             dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
921 >             dudx = dudx + sw*pref * ri3 * ( uz_i(1)*f1 - &
922 >                  ct_i*xhat*sc2*( 3.0d0*f1 + f3 ) )
923 >             dudy = dudy + sw*pref * ri3 * ( uz_i(2)*f1 - &
924 >                  ct_i*yhat*sc2*( 3.0d0*f1 + f3 ) )
925 >             dudz = dudz + sw*pref * ri3 * ( uz_i(3)*f1 - &
926 >                  ct_i*zhat*sc2*( 3.0d0*f1 + f3 ) )
927              
928 <             duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale
929 <             duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale
930 <             duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale
928 >             duduz_i(1) = duduz_i(1) + sw*pref * pot_term * xhat
929 >             duduz_i(2) = duduz_i(2) + sw*pref * pot_term * yhat
930 >             duduz_i(3) = duduz_i(3) + sw*pref * pot_term * zhat
931            endif
932         endif
933        
934         if (j_is_Dipole) then
935 +          if (screeningMethod .eq. DAMPED) then
936 +             f0 = derfc(dampingAlpha*rij)
937 +             varEXP = exp(-alpha2*rij*rij)
938 +             f1 = alphaPi*rij*varEXP + f0
939 +             f2 = alphaPi*2.0d0*alpha2*varEXP
940 +             f3 = f2*rij*rij*rij
941 +             f4 = 2.0d0*alpha2*f3*rij*rij
942 +          endif
943  
944 <          if (summationMethod .eq. UNDAMPED_WOLF) then
950 < !!$             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
951 < !!$
952 < !!$             ri2 = riji * riji
953 < !!$             ri3 = ri2 * riji
954 < !!$             ri4 = ri2 * ri2
955 < !!$
956 < !!$             pref = pre22 * mu_i * mu_j
957 < !!$             vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j)
958 < !!$             vpair = vpair + vterm
959 < !!$             epot = epot + sw*vterm
960 < !!$            
961 < !!$             a1 = 5.0d0 * ct_i * ct_j - ct_ij
962 < !!$            
963 < !!$             dudx = dudx + sw*pref*3.0d0*( &
964 < !!$                  ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) &
965 < !!$                  - rcuti4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) )
966 < !!$             dudy = dudy + sw*pref*3.0d0*( &
967 < !!$                  ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) &
968 < !!$                  - rcuti4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) )
969 < !!$             dudz = dudz + sw*pref*3.0d0*( &
970 < !!$                  ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) &
971 < !!$                  - rcuti4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) )
972 < !!$            
973 < !!$             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
974 < !!$                  - rcuti3*(uz_j(1) - 3.0d0*ct_j*xhat))
975 < !!$             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
976 < !!$                  - rcuti3*(uz_j(2) - 3.0d0*ct_j*yhat))
977 < !!$             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
978 < !!$                  - rcuti3*(uz_j(3) - 3.0d0*ct_j*zhat))
979 < !!$             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
980 < !!$                  - rcuti3*(uz_i(1) - 3.0d0*ct_i*xhat))
981 < !!$             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
982 < !!$                  - rcuti3*(uz_i(2) - 3.0d0*ct_i*yhat))
983 < !!$             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
984 < !!$                  - rcuti3*(uz_i(3) - 3.0d0*ct_i*zhat))
944 >          ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
945            
946 <          elseif (summationMethod .eq. DAMPED_WOLF) then
947 <             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
948 <            
949 <             ri2 = riji * riji
950 <             ri3 = ri2 * riji
991 <             ri4 = ri2 * ri2
992 <             sc2 = scale * scale
993 <            
994 <             pref = pre22 * mu_i * mu_j
995 <             vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j)
996 <             vpair = vpair + vterm
997 <             epot = epot + sw*vterm
998 <            
999 <             a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
1000 <            
1001 <             dudx = dudx + sw*pref*3.0d0*ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1002 <             dudy = dudy + sw*pref*3.0d0*ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1003 <             dudz = dudz + sw*pref*3.0d0*ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1004 <            
1005 <             duduz_i(1) = duduz_i(1) + sw*pref*ri3 *(uz_j(1) - 3.0d0*ct_j*xhat)
1006 <             duduz_i(2) = duduz_i(2) + sw*pref*ri3 *(uz_j(2) - 3.0d0*ct_j*yhat)
1007 <             duduz_i(3) = duduz_i(3) + sw*pref*ri3 *(uz_j(3) - 3.0d0*ct_j*zhat)
1008 <            
1009 <             duduz_j(1) = duduz_j(1) + sw*pref*ri3 *(uz_i(1) - 3.0d0*ct_i*xhat)
1010 <             duduz_j(2) = duduz_j(2) + sw*pref*ri3 *(uz_i(2) - 3.0d0*ct_i*yhat)
1011 <             duduz_j(3) = duduz_j(3) + sw*pref*ri3 *(uz_i(3) - 3.0d0*ct_i*zhat)
1012 <            
1013 <          elseif (summationMethod .eq. REACTION_FIELD) then
1014 <             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
946 >          ri2 = riji * riji
947 >          ri3 = ri2 * riji
948 >          ri4 = ri2 * ri2
949 >          
950 >          pref = pre22 * mu_i * mu_j
951  
952 <             ri2 = riji * riji
1017 <             ri3 = ri2 * riji
1018 <             ri4 = ri2 * ri2
1019 <
1020 <             pref = pre22 * mu_i * mu_j
1021 <              
952 >          if (summationMethod .eq. REACTION_FIELD) then
953               vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - &
954                    preRF2*ct_ij )
955               vpair = vpair + vterm
# Line 1049 | Line 980 | contains
980            else
981               if (i_is_SplitDipole) then
982                  if (j_is_SplitDipole) then
983 <                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
983 >                   BigR = sqrt(r2 + 0.25d0 * d_i * d_i + 0.25d0 * d_j * d_j)
984                  else
985 <                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
985 >                   BigR = sqrt(r2 + 0.25d0 * d_i * d_i)
986                  endif
987 <                ri = 1.0_dp / BigR
987 >                ri = 1.0d0 / BigR
988                  scale = rij * ri                
989               else
990                  if (j_is_SplitDipole) then
991 <                   BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
992 <                   ri = 1.0_dp / BigR
991 >                   BigR = sqrt(r2 + 0.25d0 * d_j * d_j)
992 >                   ri = 1.0d0 / BigR
993                     scale = rij * ri                            
994                  else                
995                     ri = riji
996 <                   scale = 1.0_dp
996 >                   scale = 1.0d0
997                  endif
998               endif
999              
1069 –             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
1070 –            
1071 –             ri2 = ri * ri
1072 –             ri3 = ri2 * ri
1073 –             ri4 = ri2 * ri2
1000               sc2 = scale * scale
1001 <            
1002 <             pref = pre22 * mu_i * mu_j
1003 <             vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
1001 >
1002 >             pot_term = (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
1003 >             vterm = pref * ( ri3*pot_term*f1 + (ct_i * ct_j)*f2 )
1004               vpair = vpair + vterm
1005               epot = epot + sw*vterm
1006              
1007 <             a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
1007 >             f13 = f1+f3
1008 >             f134 = f13 + f4
1009              
1010 <             dudx = dudx + sw*pref*3.0d0*ri4*scale &
1011 <                             *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1012 <             dudy = dudy + sw*pref*3.0d0*ri4*scale &
1013 <                             *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1014 <             dudz = dudz + sw*pref*3.0d0*ri4*scale &
1015 <                             *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1016 <            
1017 <             duduz_i(1) = duduz_i(1) + sw*pref*ri3 &
1018 <                                         *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
1019 <             duduz_i(2) = duduz_i(2) + sw*pref*ri3 &
1020 <                                         *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
1021 <             duduz_i(3) = duduz_i(3) + sw*pref*ri3 &
1022 <                                         *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
1010 > !!$             dudx = dudx + sw*pref * ( ri4*scale*( &
1011 > !!$                  3.0d0*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))*f1 &
1012 > !!$                  - pot_term*f3) &
1013 > !!$                  + 2.0d0*ct_i*ct_j*xhat*(ct_i*uz_j(1)+ct_j*uz_i(1))*f3 &
1014 > !!$                  + (ct_i * ct_j)*f4 )
1015 > !!$             dudy = dudy + sw*pref * ( ri4*scale*( &
1016 > !!$                  3.0d0*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))*f1 &
1017 > !!$                  - pot_term*f3) &
1018 > !!$                  + 2.0d0*ct_i*ct_j*yhat*(ct_i*uz_j(2)+ct_j*uz_i(2))*f3 &
1019 > !!$                  + (ct_i * ct_j)*f4 )
1020 > !!$             dudz = dudz + sw*pref * ( ri4*scale*( &
1021 > !!$                  3.0d0*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))*f1 &
1022 > !!$                  - pot_term*f3) &
1023 > !!$                  + 2.0d0*ct_i*ct_j*zhat*(ct_i*uz_j(3)+ct_j*uz_i(3))*f3 &
1024 > !!$                  + (ct_i * ct_j)*f4 )
1025 >
1026 >             dudx = dudx + sw*pref * ( ri4*scale*( &
1027 >                  15.0d0*(ct_i * ct_j * sc2)*xhat*f134 - &
1028 >                  3.0d0*(ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*f134) )
1029 >             dudy = dudy + sw*pref * ( ri4*scale*( &
1030 >                  15.0d0*(ct_i * ct_j * sc2)*yhat*f134 - &
1031 >                  3.0d0*(ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*f134) )
1032 >             dudz = dudz + sw*pref * ( ri4*scale*( &
1033 >                  15.0d0*(ct_i * ct_j * sc2)*zhat*f134 - &
1034 >                  3.0d0*(ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*f134) )
1035              
1036 <             duduz_j(1) = duduz_j(1) + sw*pref*ri3 &
1037 <                                         *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1038 <             duduz_j(2) = duduz_j(2) + sw*pref*ri3 &
1039 <                                         *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
1040 <             duduz_j(3) = duduz_j(3) + sw*pref*ri3 &
1041 <                                         *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
1036 >             duduz_i(1) = duduz_i(1) + sw*pref * &
1037 >                  ( ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)*f1 + (ct_j*xhat)*f2 )
1038 >             duduz_i(2) = duduz_i(2) + sw*pref * &
1039 >                  ( ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)*f1 + (ct_j*yhat)*f2 )
1040 >             duduz_i(3) = duduz_i(3) + sw*pref * &
1041 >                  ( ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)*f1 + (ct_j*zhat)*f2 )
1042 >            
1043 >             duduz_j(1) = duduz_j(1) + sw*pref * &
1044 >                  ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)*f1 + (ct_i*xhat)*f2 )
1045 >             duduz_j(2) = duduz_j(2) + sw*pref * &
1046 >                  ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)*f1 + (ct_i*yhat)*f2 )
1047 >             duduz_j(3) = duduz_j(3) + sw*pref * &
1048 >                  ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)*f1 + (ct_i*zhat)*f2 )
1049            endif
1050         endif
1051      endif
1052  
1053      if (i_is_Quadrupole) then
1054         if (j_is_Charge) then
1055 +          if (screeningMethod .eq. DAMPED) then
1056 +             f0 = derfc(dampingAlpha*rij)
1057 +             varEXP = exp(-alpha2*rij*rij)
1058 +             f1 = alphaPi*rij*varEXP + f0
1059 +             f2 = alphaPi*2.0d0*alpha2*varEXP
1060 +             f3 = f2*rij*rij*rij
1061 +             f4 = 2.0d0*alpha2*f2*rij
1062 +          endif
1063  
1064            ri2 = riji * riji
1065            ri3 = ri2 * riji
# Line 1114 | Line 1068 | contains
1068            cy2 = cy_i * cy_i
1069            cz2 = cz_i * cz_i
1070  
1071 <          if (summationMethod .eq. UNDAMPED_WOLF) then
1072 <             pref = pre14 * q_j / 3.0_dp
1073 <             vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1074 <                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1075 <                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1076 <             vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1077 <                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1078 <                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1079 <             vpair = vpair + ( vterm1 - vterm2 )
1080 <             epot = epot + sw*( vterm1 - vterm2 )
1081 <            
1082 <             dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +&
1083 <                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
1084 <                  qxx_i*2.0_dp*(xhat - rcuti*d(1))) + &
1085 <                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - &
1086 <                  qyy_i*2.0_dp*(xhat - rcuti*d(1))) + &
1087 <                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - &
1088 <                  qzz_i*2.0_dp*(xhat - rcuti*d(1))) )
1089 <             dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +&
1090 <                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
1091 <                  qxx_i*2.0_dp*(yhat - rcuti*d(2))) + &
1092 <                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - &
1093 <                  qyy_i*2.0_dp*(yhat - rcuti*d(2))) + &
1094 <                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - &
1095 <                  qzz_i*2.0_dp*(yhat - rcuti*d(2))) )
1096 <             dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +&
1097 <                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
1098 <                  qxx_i*2.0_dp*(zhat - rcuti*d(3))) + &
1099 <                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - &
1100 <                  qyy_i*2.0_dp*(zhat - rcuti*d(3))) + &
1101 <                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - &
1102 <                  qzz_i*2.0_dp*(zhat - rcuti*d(3))) )
1103 <            
1104 <             dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -&
1105 <                  rcuti4*(qxx_i*6.0_dp*cx_i*d(1)))
1106 <             dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -&
1107 <                  rcuti4*(qxx_i*6.0_dp*cx_i*d(2)))
1108 <             dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -&
1109 <                  rcuti4*(qxx_i*6.0_dp*cx_i*d(3)))
1110 <            
1111 <             duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -&
1112 <                  rcuti4*(qyy_i*6.0_dp*cx_i*d(1)))
1113 <             duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -&
1114 <                  rcuti4*(qyy_i*6.0_dp*cx_i*d(2)))
1115 <             duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -&
1116 <                  rcuti4*(qyy_i*6.0_dp*cx_i*d(3)))
1117 <            
1164 <             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -&
1165 <                  rcuti4*(qzz_i*6.0_dp*cx_i*d(1)))
1166 <             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -&
1167 <                  rcuti4*(qzz_i*6.0_dp*cx_i*d(2)))
1168 <             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -&
1169 <                  rcuti4*(qzz_i*6.0_dp*cx_i*d(3)))
1071 >          pref = pre14 * q_j / 3.0d0
1072 >          pot_term = ri3 * (qxx_i * (3.0d0*cx2 - 1.0d0) + &
1073 >                            qyy_i * (3.0d0*cy2 - 1.0d0) + &
1074 >                            qzz_i * (3.0d0*cz2 - 1.0d0))
1075 >          vterm = pref * (pot_term*f1 + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f2)
1076 >          vpair = vpair + vterm
1077 >          epot = epot + sw*vterm
1078 >          
1079 >          dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + &
1080 >               sw*pref*ri4 * ( &
1081 >               qxx_i*(2.0d0*cx_i*ux_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
1082 >               qyy_i*(2.0d0*cy_i*uy_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
1083 >               qzz_i*(2.0d0*cz_i*uz_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) ) &
1084 >               + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1085 >          dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + &
1086 >               sw*pref*ri4 * ( &
1087 >               qxx_i*(2.0d0*cx_i*ux_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
1088 >               qyy_i*(2.0d0*cy_i*uy_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
1089 >               qzz_i*(2.0d0*cz_i*uz_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) ) &
1090 >               + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1091 >          dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + &
1092 >               sw*pref*ri4 * ( &
1093 >               qxx_i*(2.0d0*cx_i*ux_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
1094 >               qyy_i*(2.0d0*cy_i*uy_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
1095 >               qzz_i*(2.0d0*cz_i*uz_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) ) &
1096 >               + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1097 >          
1098 >          dudux_i(1) = dudux_i(1) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*xhat) &
1099 >               * (3.0d0*f1 + f3) )
1100 >          dudux_i(2) = dudux_i(2) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*yhat) &
1101 >               * (3.0d0*f1 + f3) )
1102 >          dudux_i(3) = dudux_i(3) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*zhat) &
1103 >               * (3.0d0*f1 + f3) )
1104 >          
1105 >          duduy_i(1) = duduy_i(1) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*xhat) &
1106 >               * (3.0d0*f1 + f3) )
1107 >          duduy_i(2) = duduy_i(2) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*yhat) &
1108 >               * (3.0d0*f1 + f3) )
1109 >          duduy_i(3) = duduy_i(3) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*zhat) &
1110 >               * (3.0d0*f1 + f3) )
1111 >          
1112 >          duduz_i(1) = duduz_i(1) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*xhat) &
1113 >               * (3.0d0*f1 + f3) )
1114 >          duduz_i(2) = duduz_i(2) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*yhat) &
1115 >               * (3.0d0*f1 + f3) )
1116 >          duduz_i(3) = duduz_i(3) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*zhat) &
1117 >               * (3.0d0*f1 + f3) )
1118  
1171 –          else
1172 –             pref = pre14 * q_j / 3.0_dp
1173 –             vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1174 –                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1175 –                  qzz_i * (3.0_dp*cz2 - 1.0_dp))
1176 –             vpair = vpair + vterm
1177 –             epot = epot + sw*vterm
1178 –            
1179 –             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
1180 –                  qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1181 –                  qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1182 –                  qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1183 –             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
1184 –                  qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1185 –                  qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1186 –                  qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1187 –             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
1188 –                  qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1189 –                  qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1190 –                  qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1191 –            
1192 –             dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
1193 –             dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
1194 –             dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1195 –            
1196 –             duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1197 –             duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1198 –             duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1199 –            
1200 –             duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1201 –             duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1202 –             duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1203 –          endif
1119         endif
1120      endif
1121  
# Line 1361 | Line 1276 | contains
1276            
1277         endif
1278  
1279 <    elseif (summationMethod .eq. UNDAMPED_WOLF) then
1280 <       if (ElectrostaticMap(atid1)%is_Charge) then
1366 <          c1 = getCharge(atid1)
1367 <          
1368 <          mypot = mypot - (rcuti * 0.5_dp * c1 * c1)
1369 <       endif
1370 <      
1371 <    elseif (summationMethod .eq. DAMPED_WOLF) then
1279 >    elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. &
1280 >         (summationMethod .eq. SHIFTED_POTENTIAL) ) then
1281         if (ElectrostaticMap(atid1)%is_Charge) then
1282            c1 = getCharge(atid1)
1283            
1284 <          mypot = mypot - (constERFC * rcuti * 0.5_dp + &
1285 <               dampingAlpha*invRootPi) * c1 * c1      
1284 >          if (screeningMethod .eq. DAMPED) then
1285 >             mypot = mypot - (f0c * rcuti * 0.5d0 + &
1286 >                  dampingAlpha*invRootPi) * c1 * c1    
1287 >            
1288 >          else            
1289 >             mypot = mypot - (rcuti * 0.5d0 * c1 * c1)
1290 >            
1291 >          endif
1292         endif
1293      endif
1294      

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