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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2820 by chrisfen, Wed Jun 7 22:49:26 2006 UTC vs.
Revision 2843 by chrisfen, Fri Jun 9 18:26:18 2006 UTC

# Line 90 | Line 90 | module electrostatic_module
90    real(kind=DP), save :: defaultCutoff2 = 0.0_DP
91    logical, save :: haveDefaultCutoff = .false.
92    real(kind=DP), save :: dampingAlpha = 0.0_DP
93 <  real(kind=DP), save :: alpha2 = 0.0_DP
93 >  real(kind=DP), save :: alpha2 = 0.0_DP
94 >  real(kind=DP), save :: alpha4 = 0.0_DP
95 >  real(kind=DP), save :: alpha6 = 0.0_DP
96 >  real(kind=DP), save :: alpha8 = 0.0_DP
97    logical, save :: haveDampingAlpha = .false.
98    real(kind=DP), save :: dielectric = 1.0_DP
99    logical, save :: haveDielectric = .false.
# Line 106 | Line 109 | module electrostatic_module
109    real(kind=dp), save :: rrfsq = 1.0_DP
110    real(kind=dp), save :: preRF = 0.0_DP
111    real(kind=dp), save :: preRF2 = 0.0_DP
112 <  real(kind=dp), save :: f0 = 1.0_DP
113 <  real(kind=dp), save :: f1 = 1.0_DP
114 <  real(kind=dp), save :: f2 = 0.0_DP
112 <  real(kind=dp), save :: f3 = 0.0_DP
113 <  real(kind=dp), save :: f4 = 0.0_DP
114 <  real(kind=dp), save :: f0c = 1.0_DP
115 <  real(kind=dp), save :: f1c = 1.0_DP
116 <  real(kind=dp), save :: f2c = 0.0_DP
117 <  real(kind=dp), save :: f3c = 0.0_DP
118 <  real(kind=dp), save :: f4c = 0.0_DP
119 <  real(kind=dp), save :: df0 = 0.0_DP
120 <  type(cubicSpline), save :: f0spline
112 >  real(kind=dp), save :: erfcVal = 1.0_DP
113 >  real(kind=dp), save :: derfcVal = 0.0_DP
114 >  type(cubicSpline), save :: erfcSpline
115    logical, save :: haveElectroSpline = .false.
116 +  real(kind=dp), save :: c1 = 1.0_DP
117 +  real(kind=dp), save :: c2 = 1.0_DP
118 +  real(kind=dp), save :: c3 = 0.0_DP
119 +  real(kind=dp), save :: c4 = 0.0_DP
120 +  real(kind=dp), save :: c5 = 0.0_DP
121 +  real(kind=dp), save :: c6 = 0.0_DP
122 +  real(kind=dp), save :: c1c = 1.0_DP
123 +  real(kind=dp), save :: c2c = 1.0_DP
124 +  real(kind=dp), save :: c3c = 0.0_DP
125 +  real(kind=dp), save :: c4c = 0.0_DP
126 +  real(kind=dp), save :: c5c = 0.0_DP
127 +  real(kind=dp), save :: c6c = 0.0_DP
128    real(kind=dp), save :: one_third = 1.0_DP / 3.0_DP
129  
130   #if defined(__IFC) || defined(__PGI)
# Line 194 | Line 200 | contains
200      real(kind=dp), intent(in) :: thisAlpha
201      dampingAlpha = thisAlpha
202      alpha2 = dampingAlpha*dampingAlpha
203 +    alpha4 = alpha2*alpha2
204 +    alpha6 = alpha4*alpha2
205 +    alpha8 = alpha4*alpha4
206      haveDampingAlpha = .true.
207    end subroutine setDampingAlpha
208    
# Line 218 | Line 227 | contains
227         yvals(i) = erfc(dampingAlpha*rval)
228      enddo
229  
230 <    call newSpline(f0spline, xvals, yvals, .true.)
230 >    call newSpline(erfcSpline, xvals, yvals, .true.)
231  
232      haveElectroSpline = .true.
233    end subroutine buildElectroSpline
# Line 456 | Line 465 | contains
465         constEXP = exp(-alpha2*defaultCutoff2)
466         invRootPi = 0.56418958354775628695_dp
467         alphaPi = 2.0_dp*dampingAlpha*invRootPi
468 <       f0c = erfc(dampingAlpha*defaultCutoff)
469 <       f1c = alphaPi*defaultCutoff*constEXP + f0c
470 <       f2c = alphaPi*2.0_dp*alpha2*constEXP
471 <       f3c = alphaPi*2.0_dp*alpha2*constEXP*defaultCutoff2*defaultCutoff
468 >
469 >       c1c = erfc(dampingAlpha*defaultCutoff) * rcuti
470 >       c2c = alphaPi*constEXP*rcuti + c1c*rcuti
471 >       c3c = 2.0_dp*alphaPi*alpha2 + 3.0_dp*c2c*rcuti
472 >       c4c = 4.0_dp*alphaPi*alpha4 + 5.0_dp*c3c*rcuti2
473 >       c5c = 8.0_dp*alphaPi*alpha6 + 7.0_dp*c4c*rcuti2
474 >       c6c = 16.0_dp*alphaPi*alpha8 + 9.0_dp*c5c*rcuti2
475 >    else
476 >       c1c = rcuti
477 >       c2c = c1c*rcuti
478 >       c3c = 3.0_dp*c2c*rcuti
479 >       c4c = 5.0_dp*c3c*rcuti2
480 >       c5c = 7.0_dp*c4c*rcuti2
481 >       c6c = 9.0_dp*c5c*rcuti2
482      endif
483  
484      if (summationMethod .eq. REACTION_FIELD) then
# Line 525 | Line 544 | contains
544      real (kind=dp) :: varEXP
545      real (kind=dp) :: pot_term
546      real (kind=dp) :: preVal, rfVal
547 +    real (kind=dp) :: c2ri, c3ri, c4rij
548      real (kind=dp) :: cti3, ctj3, ctidotj
549 <    real (kind=dp) :: ri7damp, ri5damp, prei3, prei4
549 >    real (kind=dp) :: preSw, preSwSc
550      real (kind=dp) :: xhatdot2, yhatdot2, zhatdot2
551 <    real (kind=dp) :: xhatdot5, yhatdot5, zhatdot5
551 >    real (kind=dp) :: xhatc4, yhatc4, zhatc4
552  
553      if (.not.summationMethodChecked) then
554         call checkSummationMethod()
# Line 685 | Line 705 | contains
705         if (j_is_Charge) then
706            if (screeningMethod .eq. DAMPED) then
707               ! assemble the damping variables
708 <             call lookupUniformSpline1d(f0spline, rij, f0, df0)
709 <             f1 = -rij * df0 + f0
708 >             call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal)
709 >             c1 = erfcVal*riji
710 >             c2 = (-derfcVal + c1)*riji
711 >          else
712 >             c1 = riji
713 >             c2 = c1*riji
714            endif
715  
716            preVal = pre11 * q_i * q_j
717  
718            if (summationMethod .eq. SHIFTED_POTENTIAL) then
719 <             vterm = preVal * (riji*f0 - rcuti*f0c)
719 >             vterm = preVal * (c1 - c1c)
720              
721 <             dudr  = -sw * preVal * riji * riji * f1
721 >             dudr  = -sw * preVal * c2
722    
723            elseif (summationMethod .eq. SHIFTED_FORCE) then
724 <             vterm = preVal * ( riji*f0 - rcuti*f0c + &
701 <                  f1c*rcuti2*(rij-defaultCutoff) )
724 >             vterm = preVal * ( c1 - c1c + c2c*(rij - defaultCutoff) )
725              
726 <             dudr  = -sw*preVal * (riji*riji*f1 - rcuti2*f1c)
726 >             dudr  = sw * preVal * (c2c - c2)
727    
728            elseif (summationMethod .eq. REACTION_FIELD) then
729               rfVal = preRF*rij*rij
# Line 709 | Line 732 | contains
732               dudr  = sw * preVal * ( 2.0_dp*rfVal - riji )*riji
733    
734            else
735 <             vterm = preVal * riji*f0
735 >             vterm = preVal * riji*erfcVal
736              
737 <             dudr  = - sw * preVal * riji*riji*f1
737 >             dudr  = - sw * preVal * c2
738    
739            endif
740  
# Line 725 | Line 748 | contains
748         endif
749  
750         if (j_is_Dipole) then
751 <          if (screeningMethod .eq. DAMPED) then
729 <             ! assemble the damping variables
730 <             call lookupUniformSpline1d(f0spline, rij, f0, df0)
731 <             f1 = -rij * df0 + f0
732 <             f3 = -2.0_dp*alpha2*df0*rij*rij*rij
733 <          endif
734 <
751 >          ! pref is used by all the possible methods
752            pref = pre12 * q_i * mu_j
753 +          preSw = sw*pref
754  
755            if (summationMethod .eq. REACTION_FIELD) then
756               ri2 = riji * riji
# Line 742 | Line 760 | contains
760               vpair = vpair + vterm
761               epot = epot + sw*vterm
762              
763 <             dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0_dp*ct_j*xhat) - &
764 <                                     preRF2*uz_j(1) )
765 <             dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0_dp*ct_j*yhat) - &
766 <                                     preRF2*uz_j(2) )
767 <             dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0_dp*ct_j*zhat) - &
768 <                                     preRF2*uz_j(3) )        
769 <             duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij )
770 <             duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij )
771 <             duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij )
763 >             dudx = dudx - preSw*( ri3*(uz_j(1) - 3.0_dp*ct_j*xhat) - &
764 >                  preRF2*uz_j(1) )
765 >             dudy = dudy - preSw*( ri3*(uz_j(2) - 3.0_dp*ct_j*yhat) - &
766 >                  preRF2*uz_j(2) )
767 >             dudz = dudz - preSw*( ri3*(uz_j(3) - 3.0_dp*ct_j*zhat) - &
768 >                  preRF2*uz_j(3) )        
769 >             duduz_j(1) = duduz_j(1) - preSw * xhat * ( ri2 - preRF2*rij )
770 >             duduz_j(2) = duduz_j(2) - preSw * yhat * ( ri2 - preRF2*rij )
771 >             duduz_j(3) = duduz_j(3) - preSw * zhat * ( ri2 - preRF2*rij )
772  
773            else
774 +             ! determine the inverse r used if we have split dipoles
775               if (j_is_SplitDipole) then
776                  BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
777                  ri = 1.0_dp / BigR
# Line 761 | Line 780 | contains
780                  ri = riji
781                  scale = 1.0_dp
782               endif
783 <            
765 <             ri2 = ri * ri
766 <             ri3 = ri2 * ri
783 >
784               sc2 = scale * scale
785  
786 <             pot_term =  ri2 * scale * f1
786 >             if (screeningMethod .eq. DAMPED) then
787 >                ! assemble the damping variables
788 >                call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal)
789 >                c1 = erfcVal*ri
790 >                c2 = (-derfcVal + c1)*ri
791 >                c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*ri
792 >             else
793 >                c1 = ri
794 >                c2 = c1*ri
795 >                c3 = 3.0_dp*c2*ri
796 >             endif
797 >            
798 >             c2ri = c2*ri
799 >
800 >             ! calculate the potential
801 >             pot_term =  scale * c2
802               vterm = -pref * ct_j * pot_term
803               vpair = vpair + vterm
804               epot = epot + sw*vterm
805              
806 <             prei3 = sw*pref*ri3
807 <             ri5damp = 3.0_dp*f1 + f3
808 <            
809 <             dudx = dudx - prei3 * ( uz_j(1)*f1 - ct_j*xhat*sc2*ri5damp )
778 <             dudy = dudy - prei3 * ( uz_j(2)*f1 - ct_j*yhat*sc2*ri5damp )
779 <             dudz = dudz - prei3 * ( uz_j(3)*f1 - ct_j*zhat*sc2*ri5damp )
806 >             ! calculate derivatives for forces and torques
807 >             dudx = dudx - preSw*( uz_j(1)*c2ri - ct_j*xhat*sc2*c3 )
808 >             dudy = dudy - preSw*( uz_j(2)*c2ri - ct_j*yhat*sc2*c3 )
809 >             dudz = dudz - preSw*( uz_j(3)*c2ri - ct_j*zhat*sc2*c3 )
810                            
811 <             duduz_j(1) = duduz_j(1) - sw*pref * pot_term * xhat
812 <             duduz_j(2) = duduz_j(2) - sw*pref * pot_term * yhat
813 <             duduz_j(3) = duduz_j(3) - sw*pref * pot_term * zhat
811 >             duduz_j(1) = duduz_j(1) - preSw * pot_term * xhat
812 >             duduz_j(2) = duduz_j(2) - preSw * pot_term * yhat
813 >             duduz_j(3) = duduz_j(3) - preSw * pot_term * zhat
814  
815            endif
816         endif
817  
818         if (j_is_Quadrupole) then
819 <          if (screeningMethod .eq. DAMPED) then
790 <             ! assemble the damping variables
791 <             call lookupUniformSpline1d(f0spline, rij, f0, df0)
792 <             f1 = -rij * df0 + f0
793 <             f2 = -2.0_dp*alpha2*df0
794 <             f3 = f2*r2*rij
795 <             f4 = 0.4_dp*alpha2*f3*r2
796 <          endif
797 <          ri5damp = f1 + f3*one_third
798 <          ri7damp = ri5damp + f4*one_third
799 <
800 <          ri2 = riji * riji
801 <          ri3 = ri2 * riji
819 >          ! first precalculate some necessary variables
820            cx2 = cx_j * cx_j
821            cy2 = cy_j * cy_j
822            cz2 = cz_j * cz_j
805 –
823            pref =  pre14 * q_i * one_third
824 +          
825 +          if (screeningMethod .eq. DAMPED) then
826 +             ! assemble the damping variables
827 +             call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal)
828 +             c1 = erfcVal*riji
829 +             c2 = (-derfcVal + c1)*riji
830 +             c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*riji
831 +             c4 = -4.0_dp*derfcVal*alpha4 + 5.0_dp*c3*riji*riji
832 +          else
833 +             c1 = riji
834 +             c2 = c1*riji
835 +             c3 = 3.0_dp*c2*riji
836 +             c4 = 5.0_dp*c3*riji*riji
837 +          endif
838  
839 <          pot_term = ri3*( qxx_j*(3.0_dp*cx2*ri5damp - f1) + &
840 <               qyy_j*(3.0_dp*cy2*ri5damp - f1) + &
841 <               qzz_j*(3.0_dp*cz2*ri5damp - f1) )
839 >          ! precompute variables for convenience
840 >          preSw = sw*pref
841 >          c2ri = c2*riji
842 >          c3ri = c3*riji
843 >          c4rij = c4*rij
844 >          xhatdot2 = 2.0_dp*xhat*c3
845 >          yhatdot2 = 2.0_dp*yhat*c3
846 >          zhatdot2 = 2.0_dp*zhat*c3
847 >          xhatc4 = xhat*c4rij
848 >          yhatc4 = yhat*c4rij
849 >          zhatc4 = zhat*c4rij
850 >
851 >          ! calculate the potential
852 >          pot_term = ( qxx_j*(cx2*c3 - c2ri) + qyy_j*(cy2*c3 - c2ri) + &
853 >               qzz_j*(cz2*c3 - c2ri) )
854            vterm = pref * pot_term
855            vpair = vpair + vterm
856            epot = epot + sw*vterm
857  
858 <          ! precompute variables for convenience (and obfuscation unfortunatly)
859 <          prei3 = 3.0_dp*sw*pref*ri3
860 <          prei4 = prei3*riji
861 <          xhatdot2 = xhat*2.0_dp * ri5damp
862 <          yhatdot2 = yhat*2.0_dp * ri5damp
863 <          zhatdot2 = zhat*2.0_dp * ri5damp
864 <          xhatdot5 = xhat*5.0_dp * ri7damp
865 <          yhatdot5 = yhat*5.0_dp * ri7damp
866 <          zhatdot5 = zhat*5.0_dp * ri7damp
867 <
868 <          dudx = dudx - prei4 * ( &
869 <               qxx_j*(cx2*xhatdot5 - (2.0_dp*cx_j*ux_j(1) + xhat)*ri5damp) + &
870 <               qyy_j*(cy2*xhatdot5 - (2.0_dp*cy_j*uy_j(1) + xhat)*ri5damp) + &
828 <               qzz_j*(cz2*xhatdot5 - (2.0_dp*cz_j*uz_j(1) + xhat)*ri5damp) )
829 <          dudy = dudy - prei4 * ( &
830 <               qxx_j*(cx2*yhatdot5 - (2.0_dp*cx_j*ux_j(2) + yhat)*ri5damp) + &
831 <               qyy_j*(cy2*yhatdot5 - (2.0_dp*cy_j*uy_j(2) + yhat)*ri5damp) + &
832 <               qzz_j*(cz2*yhatdot5 - (2.0_dp*cz_j*uz_j(2) + yhat)*ri5damp) )
833 <          dudz = dudz - prei4 * ( &
834 <               qxx_j*(cx2*zhatdot5 - (2.0_dp*cx_j*ux_j(3) + zhat)*ri5damp) + &
835 <               qyy_j*(cy2*zhatdot5 - (2.0_dp*cy_j*uy_j(3) + zhat)*ri5damp) + &
836 <               qzz_j*(cz2*zhatdot5 - (2.0_dp*cz_j*uz_j(3) + zhat)*ri5damp) )
858 >          ! calculate derivatives for the forces and torques
859 >          dudx = dudx - preSw * ( &
860 >               qxx_j*(cx2*xhatc4 - (2.0_dp*cx_j*ux_j(1) + xhat)*c3ri) + &
861 >               qyy_j*(cy2*xhatc4 - (2.0_dp*cy_j*uy_j(1) + xhat)*c3ri) + &
862 >               qzz_j*(cz2*xhatc4 - (2.0_dp*cz_j*uz_j(1) + xhat)*c3ri) )
863 >          dudy = dudy - preSw * ( &
864 >               qxx_j*(cx2*yhatc4 - (2.0_dp*cx_j*ux_j(2) + yhat)*c3ri) + &
865 >               qyy_j*(cy2*yhatc4 - (2.0_dp*cy_j*uy_j(2) + yhat)*c3ri) + &
866 >               qzz_j*(cz2*yhatc4 - (2.0_dp*cz_j*uz_j(2) + yhat)*c3ri) )
867 >          dudz = dudz - preSw * ( &
868 >               qxx_j*(cx2*zhatc4 - (2.0_dp*cx_j*ux_j(3) + zhat)*c3ri) + &
869 >               qyy_j*(cy2*zhatc4 - (2.0_dp*cy_j*uy_j(3) + zhat)*c3ri) + &
870 >               qzz_j*(cz2*zhatc4 - (2.0_dp*cz_j*uz_j(3) + zhat)*c3ri) )
871            
872 <          dudux_j(1) = dudux_j(1) + prei3*(qxx_j*cx_j*xhatdot2)
873 <          dudux_j(2) = dudux_j(2) + prei3*(qxx_j*cx_j*yhatdot2)
874 <          dudux_j(3) = dudux_j(3) + prei3*(qxx_j*cx_j*zhatdot2)
872 >          dudux_j(1) = dudux_j(1) + preSw*(qxx_j*cx_j*xhatdot2)
873 >          dudux_j(2) = dudux_j(2) + preSw*(qxx_j*cx_j*yhatdot2)
874 >          dudux_j(3) = dudux_j(3) + preSw*(qxx_j*cx_j*zhatdot2)
875            
876 <          duduy_j(1) = duduy_j(1) + prei3*(qyy_j*cy_j*xhatdot2)
877 <          duduy_j(2) = duduy_j(2) + prei3*(qyy_j*cy_j*yhatdot2)
878 <          duduy_j(3) = duduy_j(3) + prei3*(qyy_j*cy_j*zhatdot2)
876 >          duduy_j(1) = duduy_j(1) + preSw*(qyy_j*cy_j*xhatdot2)
877 >          duduy_j(2) = duduy_j(2) + preSw*(qyy_j*cy_j*yhatdot2)
878 >          duduy_j(3) = duduy_j(3) + preSw*(qyy_j*cy_j*zhatdot2)
879            
880 <          duduz_j(1) = duduz_j(1) + prei3*(qzz_j*cz_j*xhatdot2)
881 <          duduz_j(2) = duduz_j(2) + prei3*(qzz_j*cz_j*yhatdot2)
882 <          duduz_j(3) = duduz_j(3) + prei3*(qzz_j*cz_j*zhatdot2)
880 >          duduz_j(1) = duduz_j(1) + preSw*(qzz_j*cz_j*xhatdot2)
881 >          duduz_j(2) = duduz_j(2) + preSw*(qzz_j*cz_j*yhatdot2)
882 >          duduz_j(3) = duduz_j(3) + preSw*(qzz_j*cz_j*zhatdot2)
883  
884            
885         endif
# Line 854 | Line 888 | contains
888      if (i_is_Dipole) then
889  
890         if (j_is_Charge) then
891 <          if (screeningMethod .eq. DAMPED) then
892 <             ! assemble the damping variables
893 <             call lookupUniformSpline1d(f0spline, rij, f0, df0)
894 <             f1 = -rij * df0 + f0
861 <             f3 = -2.0_dp*alpha2*df0*r2*rij
862 <          endif
863 <          
864 <          pref = pre12 * q_j * mu_i
865 <          
891 >          ! variables used by all the methods
892 >          pref = pre12 * q_j * mu_i                      
893 >          preSw = sw*pref
894 >
895            if (summationMethod .eq. REACTION_FIELD) then
896  
897               ri2 = riji * riji
# Line 872 | Line 901 | contains
901               vpair = vpair + vterm
902               epot = epot + sw*vterm
903              
904 <             dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0_dp*ct_i*xhat) - &
904 >             dudx = dudx + preSw * ( ri3*(uz_i(1) - 3.0_dp*ct_i*xhat) - &
905                    preRF2*uz_i(1) )
906 <             dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0_dp*ct_i*yhat) - &
906 >             dudy = dudy + preSw * ( ri3*(uz_i(2) - 3.0_dp*ct_i*yhat) - &
907                    preRF2*uz_i(2) )
908 <             dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0_dp*ct_i*zhat) - &
908 >             dudz = dudz + preSw * ( ri3*(uz_i(3) - 3.0_dp*ct_i*zhat) - &
909                    preRF2*uz_i(3) )
910              
911 <             duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij )
912 <             duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij )
913 <             duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij )
911 >             duduz_i(1) = duduz_i(1) + preSw * xhat * ( ri2 - preRF2*rij )
912 >             duduz_i(2) = duduz_i(2) + preSw * yhat * ( ri2 - preRF2*rij )
913 >             duduz_i(3) = duduz_i(3) + preSw * zhat * ( ri2 - preRF2*rij )
914  
915            else
916 +             ! determine inverse r if we are using split dipoles
917               if (i_is_SplitDipole) then
918                  BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
919                  ri = 1.0_dp / BigR
# Line 892 | Line 922 | contains
922                  ri = riji
923                  scale = 1.0_dp
924               endif
925 <            
896 <             ri2 = ri * ri
897 <             ri3 = ri2 * ri
925 >
926               sc2 = scale * scale
927 +              
928 +             if (screeningMethod .eq. DAMPED) then
929 +                ! assemble the damping variables
930 +                call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal)
931 +                c1 = erfcVal*ri
932 +                c2 = (-derfcVal + c1)*ri
933 +                c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*ri
934 +             else
935 +                c1 = ri
936 +                c2 = c1*ri
937 +                c3 = 3.0_dp*c2*ri
938 +             endif
939 +            
940 +             c2ri = c2*ri
941  
942 <             pot_term = ri2 * f1 * scale
942 >             ! calculate the potential
943 >             pot_term = c2 * scale
944               vterm = pref * ct_i * pot_term
945               vpair = vpair + vterm
946               epot = epot + sw*vterm
904 –            
905 –             prei3 = sw*pref*ri3
906 –             ri5damp = 3.0_dp*f1 + f3
907 –            
908 –             dudx = dudx + prei3 * ( uz_i(1)*f1 - ct_i*xhat*sc2*ri5damp )
909 –             dudy = dudy + prei3 * ( uz_i(2)*f1 - ct_i*yhat*sc2*ri5damp )
910 –             dudz = dudz + prei3 * ( uz_i(3)*f1 - ct_i*zhat*sc2*ri5damp )
947  
948 <             duduz_i(1) = duduz_i(1) + sw*pref * pot_term * xhat
949 <             duduz_i(2) = duduz_i(2) + sw*pref * pot_term * yhat
950 <             duduz_i(3) = duduz_i(3) + sw*pref * pot_term * zhat
948 >             ! calculate derivatives for the forces and torques
949 >             dudx = dudx + preSw * ( uz_i(1)*c2ri - ct_i*xhat*sc2*c3 )
950 >             dudy = dudy + preSw * ( uz_i(2)*c2ri - ct_i*yhat*sc2*c3 )
951 >             dudz = dudz + preSw * ( uz_i(3)*c2ri - ct_i*zhat*sc2*c3 )
952 >
953 >             duduz_i(1) = duduz_i(1) + preSw * pot_term * xhat
954 >             duduz_i(2) = duduz_i(2) + preSw * pot_term * yhat
955 >             duduz_i(3) = duduz_i(3) + preSw * pot_term * zhat
956              
957            endif
958         endif
959        
960         if (j_is_Dipole) then
961 <          if (screeningMethod .eq. DAMPED) then
921 <             ! assemble the damping variables
922 <             call lookupUniformSpline1d(f0spline, rij, f0, df0)
923 <             f1 = -rij * df0 + f0
924 <             f2 = -2.0_dp*alpha2*df0
925 <             f3 = f2*r2*rij
926 <             f4 = 0.4_dp*alpha2*f3*r2
927 <          endif
928 <
961 >          ! variables used by all methods
962            ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
930 –          
931 –          ri2 = riji * riji
932 –          ri3 = ri2 * riji
933 –          ri4 = ri2 * ri2
934 –          
963            pref = pre22 * mu_i * mu_j
964 +          preSw = sw*pref
965  
966            if (summationMethod .eq. REACTION_FIELD) then
967 +             ri2 = riji * riji
968 +             ri3 = ri2 * riji
969 +             ri4 = ri2 * ri2
970 +
971               vterm = pref*( ri3*(ct_ij - 3.0_dp * ct_i * ct_j) - &
972                    preRF2*ct_ij )
973               vpair = vpair + vterm
# Line 942 | Line 975 | contains
975              
976               a1 = 5.0_dp * ct_i * ct_j - ct_ij
977              
978 <             dudx = dudx + sw*pref*3.0_dp*ri4 &
979 <                             * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
980 <             dudy = dudy + sw*pref*3.0_dp*ri4 &
948 <                             * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
949 <             dudz = dudz + sw*pref*3.0_dp*ri4 &
950 <                             * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
978 >             dudx = dudx + preSw*3.0_dp*ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
979 >             dudy = dudy + preSw*3.0_dp*ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
980 >             dudz = dudz + preSw*3.0_dp*ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
981              
982 <             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0_dp*ct_j*xhat) &
982 >             duduz_i(1) = duduz_i(1) + preSw*(ri3*(uz_j(1)-3.0_dp*ct_j*xhat) &
983                    - preRF2*uz_j(1))
984 <             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0_dp*ct_j*yhat) &
984 >             duduz_i(2) = duduz_i(2) + preSw*(ri3*(uz_j(2)-3.0_dp*ct_j*yhat) &
985                    - preRF2*uz_j(2))
986 <             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0_dp*ct_j*zhat) &
986 >             duduz_i(3) = duduz_i(3) + preSw*(ri3*(uz_j(3)-3.0_dp*ct_j*zhat) &
987                    - preRF2*uz_j(3))
988 <             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0_dp*ct_i*xhat) &
988 >             duduz_j(1) = duduz_j(1) + preSw*(ri3*(uz_i(1)-3.0_dp*ct_i*xhat) &
989                    - preRF2*uz_i(1))
990 <             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0_dp*ct_i*yhat) &
990 >             duduz_j(2) = duduz_j(2) + preSw*(ri3*(uz_i(2)-3.0_dp*ct_i*yhat) &
991                    - preRF2*uz_i(2))
992 <             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0_dp*ct_i*zhat) &
992 >             duduz_j(3) = duduz_j(3) + preSw*(ri3*(uz_i(3)-3.0_dp*ct_i*zhat) &
993                    - preRF2*uz_i(3))
994  
995            else
# Line 982 | Line 1012 | contains
1012                  endif
1013               endif
1014  
1015 <             ! precompute variables for convenience (and obfuscation
1016 <             ! unfortunatly)
1015 >             if (screeningMethod .eq. DAMPED) then
1016 >                ! assemble the damping variables
1017 >                call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal)
1018 >                c1 = erfcVal*ri
1019 >                c2 = (-derfcVal + c1)*ri
1020 >                c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*ri
1021 >                c4 = -4.0_dp*derfcVal*alpha4 + 5.0_dp*c3*ri*ri
1022 >             else
1023 >                c1 = ri
1024 >                c2 = c1*ri
1025 >                c3 = 3.0_dp*c2*ri
1026 >                c4 = 5.0_dp*c3*ri*ri
1027 >             endif
1028 >
1029 >             ! precompute variables for convenience
1030               sc2 = scale * scale
1031 <             ri5damp = f1 + f3*one_third
1032 <             ri7damp = 5.0_dp*(ri5damp + f4*one_third)    
990 <             prei3 = sw*pref*ri3
991 <             prei4 = 3.0_dp*sw*pref*ri4*scale
992 <             cti3 = 3.0_dp*ct_i*sc2*ri5damp
993 <             ctj3 = 3.0_dp*ct_j*sc2*ri5damp
1031 >             cti3 = ct_i*sc2*c3
1032 >             ctj3 = ct_j*sc2*c3
1033               ctidotj = ct_i * ct_j * sc2        
1034 +             preSwSc = preSw*scale
1035 +             c2ri = c2*ri
1036 +             c3ri = c3*ri
1037 +             c4rij = c4*rij
1038  
1039 +
1040               ! calculate the potential
1041 <             pot_term = (ct_ij*f1 - 3.0_dp*ctidotj*ri5damp)
1042 <             vterm = pref * ri3 * pot_term
1041 >             pot_term = (ct_ij*c2ri - ctidotj*c3)
1042 >             vterm = pref * pot_term
1043               vpair = vpair + vterm
1044               epot = epot + sw*vterm
1045  
1046               ! calculate derivatives for the forces and torques
1047 <             dudx = dudx + prei4 * ( ctidotj*xhat*ri7damp - &
1048 <                  (ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*ri5damp )
1049 <             dudy = dudy + prei4 * ( ctidotj*yhat*ri7damp - &
1050 <                  (ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*ri5damp )
1051 <             dudz = dudz + prei4 * ( ctidotj*zhat*ri7damp - &
1052 <                  (ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*ri5damp )
1053 <
1054 <             duduz_i(1) = duduz_i(1) + prei3 * ( uz_j(1)*f1 - ctj3*xhat )
1055 <             duduz_i(2) = duduz_i(2) + prei3 * ( uz_j(2)*f1 - ctj3*yhat )
1056 <             duduz_i(3) = duduz_i(3) + prei3 * ( uz_j(3)*f1 - ctj3*zhat )
1047 >             dudx = dudx + preSwSc * ( ctidotj*xhat*c4rij - &
1048 >                  (ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*c3ri )
1049 >             dudy = dudy + preSwSc * ( ctidotj*yhat*c4rij - &
1050 >                  (ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*c3ri )
1051 >             dudz = dudz + preSwSc * ( ctidotj*zhat*c4rij - &
1052 >                  (ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*c3ri )
1053 >
1054 >             duduz_i(1) = duduz_i(1) + preSw * ( uz_j(1)*c2ri - ctj3*xhat )
1055 >             duduz_i(2) = duduz_i(2) + preSw * ( uz_j(2)*c2ri - ctj3*yhat )
1056 >             duduz_i(3) = duduz_i(3) + preSw * ( uz_j(3)*c2ri - ctj3*zhat )
1057              
1058 <             duduz_j(1) = duduz_j(1) + prei3 * ( uz_i(1)*f1 - cti3*xhat )
1059 <             duduz_j(2) = duduz_j(2) + prei3 * ( uz_i(2)*f1 - cti3*yhat )
1060 <             duduz_j(3) = duduz_j(3) + prei3 * ( uz_i(3)*f1 - cti3*zhat )
1058 >             duduz_j(1) = duduz_j(1) + preSw * ( uz_i(1)*c2ri - cti3*xhat )
1059 >             duduz_j(2) = duduz_j(2) + preSw * ( uz_i(2)*c2ri - cti3*yhat )
1060 >             duduz_j(3) = duduz_j(3) + preSw * ( uz_i(3)*c2ri - cti3*zhat )
1061  
1062            endif
1063         endif
# Line 1023 | Line 1067 | contains
1067         if (j_is_Charge) then
1068            if (screeningMethod .eq. DAMPED) then
1069               ! assemble the damping variables
1070 <             call lookupUniformSpline1d(f0spline, rij, f0, df0)
1071 <             f1 = -rij * df0 + f0
1072 <             f2 = -2.0_dp*alpha2*df0
1073 <             f3 = f2*r2*rij
1074 <             f4 = 0.4_dp*alpha2*f3*r2
1070 >             call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal)
1071 >             c1 = erfcVal*riji
1072 >             c2 = (-derfcVal + c1)*riji
1073 >             c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*riji
1074 >             c4 = -4.0_dp*derfcVal*alpha4 + 5.0_dp*c3*riji*riji
1075 >          else
1076 >             c1 = riji
1077 >             c2 = c1*riji
1078 >             c3 = 3.0_dp*c2*riji
1079 >             c4 = 5.0_dp*c3*riji*riji
1080            endif
1081 <          ri5damp = f1 + f3*one_third
1082 <          ri7damp = ri5damp + f4*one_third
1034 <
1035 <          ri2 = riji * riji
1036 <          ri3 = ri2 * riji
1037 <          ri4 = ri2 * ri2
1081 >          
1082 >          ! precompute some variables
1083            cx2 = cx_i * cx_i
1084            cy2 = cy_i * cy_i
1085            cz2 = cz_i * cz_i
1041 –
1086            pref = pre14 * q_j * one_third
1087  
1088 <          pot_term = ri3 * ( qxx_i * (3.0_dp*cx2*ri5damp - f1) + &
1089 <                             qyy_i * (3.0_dp*cy2*ri5damp - f1) + &
1090 <                             qzz_i * (3.0_dp*cz2*ri5damp - f1) )
1088 >          ! calculate the potential
1089 >          pot_term = ( qxx_i * (cx2*c3 - c2ri) + qyy_i * (cy2*c3 - c2ri) + &
1090 >               qzz_i * (cz2*c3 - c2ri) )
1091  
1092            vterm = pref * pot_term
1093            vpair = vpair + vterm
1094            epot = epot + sw*vterm
1095  
1096 <          ! precompute variables for convenience (and obfuscation unfortunatly)
1097 <          prei3 = 3.0_dp*sw*pref*ri3
1098 <          prei4 = prei3*riji
1099 <          xhatdot2 = xhat*2.0_dp * ri5damp
1100 <          yhatdot2 = yhat*2.0_dp * ri5damp
1101 <          zhatdot2 = zhat*2.0_dp * ri5damp
1102 <          xhatdot5 = xhat*5.0_dp * ri7damp
1103 <          yhatdot5 = yhat*5.0_dp * ri7damp
1104 <          zhatdot5 = zhat*5.0_dp * ri7damp
1096 >          ! precompute variables for convenience
1097 >          preSw = sw*pref
1098 >          c2ri = c2*riji
1099 >          c3ri = c3*riji
1100 >          c4rij = c4*rij
1101 >          xhatdot2 = 2.0_dp*xhat*c3
1102 >          yhatdot2 = 2.0_dp*yhat*c3
1103 >          zhatdot2 = 2.0_dp*zhat*c3
1104 >          xhatc4 = xhat*c4rij
1105 >          yhatc4 = yhat*c4rij
1106 >          zhatc4 = zhat*c4rij
1107  
1108 <          dudx = dudx - prei4 * ( &
1109 <               qxx_i*(cx2*xhatdot5 - (2.0_dp*cx_i*ux_i(1) + xhat)*ri5damp) + &
1110 <               qyy_i*(cy2*xhatdot5 - (2.0_dp*cy_i*uy_i(1) + xhat)*ri5damp) + &
1111 <               qzz_i*(cz2*xhatdot5 - (2.0_dp*cz_i*uz_i(1) + xhat)*ri5damp) )
1112 <          dudy = dudy - prei4 * ( &
1113 <               qxx_i*(cx2*yhatdot5 - (2.0_dp*cx_i*ux_i(2) + yhat)*ri5damp) + &
1114 <               qyy_i*(cy2*yhatdot5 - (2.0_dp*cy_i*uy_i(2) + yhat)*ri5damp) + &
1115 <               qzz_i*(cz2*yhatdot5 - (2.0_dp*cz_i*uz_i(2) + yhat)*ri5damp) )
1116 <          dudz = dudz - prei4 * ( &
1117 <               qxx_i*(cx2*zhatdot5 - (2.0_dp*cx_i*ux_i(3) + zhat)*ri5damp) + &
1118 <               qyy_i*(cy2*zhatdot5 - (2.0_dp*cy_i*uy_i(3) + zhat)*ri5damp) + &
1119 <               qzz_i*(cz2*zhatdot5 - (2.0_dp*cz_i*uz_i(3) + zhat)*ri5damp) )
1120 <          
1075 <          dudux_i(1) = dudux_i(1) + prei3*(qxx_i*cx_i*xhatdot2)
1076 <          dudux_i(2) = dudux_i(2) + prei3*(qxx_i*cx_i*yhatdot2)
1077 <          dudux_i(3) = dudux_i(3) + prei3*(qxx_i*cx_i*zhatdot2)
1078 <          
1079 <          duduy_i(1) = duduy_i(1) + prei3*(qyy_i*cy_i*xhatdot2)
1080 <          duduy_i(2) = duduy_i(2) + prei3*(qyy_i*cy_i*yhatdot2)
1081 <          duduy_i(3) = duduy_i(3) + prei3*(qyy_i*cy_i*zhatdot2)
1108 >          ! calculate the derivatives for the forces and torques
1109 >          dudx = dudx - preSw * ( &
1110 >               qxx_i*(cx2*xhatc4 - (2.0_dp*cx_i*ux_i(1) + xhat)*c3ri) + &
1111 >               qyy_i*(cy2*xhatc4 - (2.0_dp*cy_i*uy_i(1) + xhat)*c3ri) + &
1112 >               qzz_i*(cz2*xhatc4 - (2.0_dp*cz_i*uz_i(1) + xhat)*c3ri) )
1113 >          dudy = dudy - preSw * ( &
1114 >               qxx_i*(cx2*yhatc4 - (2.0_dp*cx_i*ux_i(2) + yhat)*c3ri) + &
1115 >               qyy_i*(cy2*yhatc4 - (2.0_dp*cy_i*uy_i(2) + yhat)*c3ri) + &
1116 >               qzz_i*(cz2*yhatc4 - (2.0_dp*cz_i*uz_i(2) + yhat)*c3ri) )
1117 >          dudz = dudz - preSw * ( &
1118 >               qxx_i*(cx2*zhatc4 - (2.0_dp*cx_i*ux_i(3) + zhat)*c3ri) + &
1119 >               qyy_i*(cy2*zhatc4 - (2.0_dp*cy_i*uy_i(3) + zhat)*c3ri) + &
1120 >               qzz_i*(cz2*zhatc4 - (2.0_dp*cz_i*uz_i(3) + zhat)*c3ri) )
1121            
1122 <          duduz_i(1) = duduz_i(1) + prei3*(qzz_i*cz_i*xhatdot2)
1123 <          duduz_i(2) = duduz_i(2) + prei3*(qzz_i*cz_i*yhatdot2)
1124 <          duduz_i(3) = duduz_i(3) + prei3*(qzz_i*cz_i*zhatdot2)
1122 >          dudux_i(1) = dudux_i(1) + preSw*(qxx_i*cx_i*xhatdot2)
1123 >          dudux_i(2) = dudux_i(2) + preSw*(qxx_i*cx_i*yhatdot2)
1124 >          dudux_i(3) = dudux_i(3) + preSw*(qxx_i*cx_i*zhatdot2)
1125 >          
1126 >          duduy_i(1) = duduy_i(1) + preSw*(qyy_i*cy_i*xhatdot2)
1127 >          duduy_i(2) = duduy_i(2) + preSw*(qyy_i*cy_i*yhatdot2)
1128 >          duduy_i(3) = duduy_i(3) + preSw*(qyy_i*cy_i*zhatdot2)
1129 >          
1130 >          duduz_i(1) = duduz_i(1) + preSw*(qzz_i*cz_i*xhatdot2)
1131 >          duduz_i(2) = duduz_i(2) + preSw*(qzz_i*cz_i*yhatdot2)
1132 >          duduz_i(3) = duduz_i(3) + preSw*(qzz_i*cz_i*zhatdot2)
1133         endif
1134      endif
1135  
# Line 1207 | Line 1254 | contains
1254      integer :: atid1
1255      real(kind=dp), dimension(9,nLocal) :: eFrame
1256      real(kind=dp), dimension(3,nLocal) :: t
1257 <    real(kind=dp) :: mu1, c1
1257 >    real(kind=dp) :: mu1, chg1
1258      real(kind=dp) :: preVal, epot, mypot
1259      real(kind=dp) :: eix, eiy, eiz
1260  
# Line 1246 | Line 1293 | contains
1293      elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. &
1294           (summationMethod .eq. SHIFTED_POTENTIAL) ) then
1295         if (ElectrostaticMap(atid1)%is_Charge) then
1296 <          c1 = getCharge(atid1)
1296 >          chg1 = getCharge(atid1)
1297            
1298            if (screeningMethod .eq. DAMPED) then
1299 <             mypot = mypot - (f0c * rcuti * 0.5_dp + &
1300 <                  dampingAlpha*invRootPi) * c1 * c1    
1299 >             mypot = mypot - (c1c * 0.5_dp + &
1300 >                  dampingAlpha*invRootPi) * chg1 * chg1    
1301              
1302            else            
1303 <             mypot = mypot - (rcuti * 0.5_dp * c1 * c1)
1303 >             mypot = mypot - (rcuti * 0.5_dp * chg1 * chg1)
1304              
1305            endif
1306         endif

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