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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2715 by chrisfen, Sun Apr 16 02:51:16 2006 UTC vs.
Revision 2724 by chrisfen, Fri Apr 21 03:19:52 2006 UTC

# Line 65 | Line 65 | module electrostatic_module
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 +  real(kind=dp), parameter :: zero = 0.0d0
80 +  
81 +  !! number of points for electrostatic splines
82 +  integer, parameter :: np = 100
83 +
84    !! variables to handle different summation methods for long-range
85    !! electrostatics:
86    integer, save :: summationMethod = NONE
# Line 111 | Line 116 | module electrostatic_module
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
121 +  logical, save :: haveElectroSpline = .false.
122  
123 +
124   #if defined(__IFC) || defined(__PGI)
125   ! error function for ifc version > 7.
126    double precision, external :: derfc
# Line 122 | Line 131 | module electrostatic_module
131    public :: setElectrostaticCutoffRadius
132    public :: setDampingAlpha
133    public :: setReactionFieldDielectric
134 <  public :: buildElectroSplines
134 >  public :: buildElectroSpline
135    public :: newElectrostaticType
136    public :: setCharge
137    public :: setDipoleMoment
# Line 151 | Line 160 | contains
160  
161    type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap
162  
163 +  logical, save :: hasElectrostaticMap
164 +
165   contains
166  
167    subroutine setElectrostaticSummationMethod(the_ESM)
# Line 192 | Line 203 | contains
203      haveDielectric = .true.
204    end subroutine setReactionFieldDielectric
205  
206 <  subroutine buildElectroSplines()
207 <  end subroutine buildElectroSplines
206 >  subroutine buildElectroSpline()
207 >    real( kind = dp ), dimension(np) :: xvals, yvals
208 >    real( kind = dp ) :: dx, rmin, rval
209 >    integer :: i
210  
211 +    rmin = 0.0d0
212 +
213 +    dx = (defaultCutoff-rmin) / dble(np-1)
214 +    
215 +    do i = 1, np
216 +       rval = rmin + dble(i-1)*dx
217 +       xvals(i) = rval
218 +       yvals(i) = derfc(dampingAlpha*rval)
219 +    enddo
220 +
221 +    call newSpline(f0spline, xvals, yvals, .true.)
222 +
223 +    haveElectroSpline = .true.
224 +  end subroutine buildElectroSpline
225 +
226    subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
227         is_SplitDipole, is_Quadrupole, is_Tap, status)
228  
# Line 222 | Line 250 | contains
250            return
251         end if
252  
253 <       if (.not. allocated(ElectrostaticMap)) then
226 <          allocate(ElectrostaticMap(nAtypes))
227 <       endif
253 >       allocate(ElectrostaticMap(nAtypes))
254  
255      end if
256  
# Line 242 | Line 268 | contains
268      ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole
269      ElectrostaticMap(myATID)%is_Tap = is_Tap
270  
271 +    hasElectrostaticMap = .true.
272 +
273    end subroutine newElectrostaticType
274  
275    subroutine setCharge(c_ident, charge, status)
# Line 253 | Line 281 | contains
281      status = 0
282      myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
283  
284 <    if (.not.allocated(ElectrostaticMap)) then
284 >    if (.not.hasElectrostaticMap) then
285         call handleError("electrostatic", "no ElectrostaticMap was present before first call of setCharge!")
286         status = -1
287         return
# Line 283 | Line 311 | contains
311      status = 0
312      myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
313  
314 <    if (.not.allocated(ElectrostaticMap)) then
314 >    if (.not.hasElectrostaticMap) then
315         call handleError("electrostatic", "no ElectrostaticMap was present before first call of setDipoleMoment!")
316         status = -1
317         return
# Line 313 | Line 341 | contains
341      status = 0
342      myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
343  
344 <    if (.not.allocated(ElectrostaticMap)) then
344 >    if (.not.hasElectrostaticMap) then
345         call handleError("electrostatic", "no ElectrostaticMap was present before first call of setSplitDipoleDistance!")
346         status = -1
347         return
# Line 343 | Line 371 | contains
371      status = 0
372      myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
373  
374 <    if (.not.allocated(ElectrostaticMap)) then
374 >    if (.not.hasElectrostaticMap) then
375         call handleError("electrostatic", "no ElectrostaticMap was present before first call of setQuadrupoleMoments!")
376         status = -1
377         return
# Line 374 | Line 402 | contains
402      integer :: localError
403      real(kind=dp) :: c
404  
405 <    if (.not.allocated(ElectrostaticMap)) then
405 >    if (.not.hasElectrostaticMap) then
406         call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!")
407         return
408      end if
# Line 392 | Line 420 | contains
420      integer :: localError
421      real(kind=dp) :: dm
422  
423 <    if (.not.allocated(ElectrostaticMap)) then
423 >    if (.not.hasElectrostaticMap) then
424         call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!")
425         return
426      end if
# Line 445 | Line 473 | contains
473         endif
474        
475      endif
476 +
477 +    if (.not.haveElectroSpline) then
478 +       call buildElectroSpline()
479 +    end if
480  
481      summationMethodChecked = .true.
482    end subroutine checkSummationMethod
# Line 495 | Line 527 | contains
527      real (kind=dp) :: preVal, rfVal
528      real (kind=dp) :: f13, f134
529  
498 –    if (.not.allocated(ElectrostaticMap)) then
499 –       call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
500 –       return
501 –    end if
502 –
530      if (.not.summationMethodChecked) then
531         call checkSummationMethod()
532      endif
# Line 553 | Line 580 | contains
580         if (i_is_SplitDipole) then
581            d_i = ElectrostaticMap(me1)%split_dipole_distance
582         endif
583 <
583 >       duduz_i = zero
584      endif
585  
586      if (i_is_Quadrupole) then
# Line 584 | Line 611 | contains
611         cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat
612         cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat
613         cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
614 +       dudux_i = zero
615 +       duduy_i = zero
616 +       duduz_i = zero
617      endif
618  
619      if (j_is_Charge) then
# Line 606 | Line 636 | contains
636         if (j_is_SplitDipole) then
637            d_j = ElectrostaticMap(me2)%split_dipole_distance
638         endif
639 +       duduz_j = zero
640      endif
641  
642      if (j_is_Quadrupole) then
# Line 636 | Line 667 | contains
667         cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat
668         cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
669         cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
670 +       dudux_j = zero
671 +       duduy_j = zero
672 +       duduz_j = zero
673      endif
674    
675 <    epot = 0.0_dp
676 <    dudx = 0.0_dp
677 <    dudy = 0.0_dp
678 <    dudz = 0.0_dp
675 >    epot = zero
676 >    dudx = zero
677 >    dudy = zero
678 >    dudz = zero  
679  
646 –    dudux_i = 0.0_dp
647 –    duduy_i = 0.0_dp
648 –    duduz_i = 0.0_dp
649 –
650 –    dudux_j = 0.0_dp
651 –    duduy_j = 0.0_dp
652 –    duduz_j = 0.0_dp
653 –
680      if (i_is_Charge) then
681  
682         if (j_is_Charge) then
683            if (screeningMethod .eq. DAMPED) then
684 <             f0 = derfc(dampingAlpha*rij)
685 <             varEXP = exp(-alpha2*rij*rij)
686 <             f1 = alphaPi*rij*varEXP + f0
684 >             call lookupUniformSpline1d(f0spline, rij, f0, df0)
685 >             f1 = -rij * df0 + f0
686 > !!$             f0 = derfc(dampingAlpha*rij)
687 > !!$             varEXP = exp(-alpha2*rij*rij)
688 > !!$             f1 = alphaPi*rij*varEXP + f0
689            endif
690  
691            preVal = pre11 * q_i * q_j
# Line 697 | Line 725 | contains
725  
726         if (j_is_Dipole) then
727            if (screeningMethod .eq. DAMPED) then
728 <             f0 = derfc(dampingAlpha*rij)
729 <             varEXP = exp(-alpha2*rij*rij)
730 <             f1 = alphaPi*rij*varEXP + f0
731 <             f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij
728 >             call lookupUniformSpline1d(f0spline, rij, f0, df0)
729 >             f1 = -rij * df0 + f0
730 >             f3 = -2.0d0*alpha2*df0*rij*rij*rij
731 > !!$             f0 = derfc(dampingAlpha*rij)
732 > !!$             varEXP = exp(-alpha2*rij*rij)
733 > !!$             f1 = alphaPi*rij*varEXP + f0
734 > !!$             f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij
735            endif
736  
737            pref = pre12 * q_i * mu_j
# Line 729 | Line 760 | contains
760  
761            else
762               if (j_is_SplitDipole) then
763 <                BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
764 <                ri = 1.0_dp / BigR
763 >                BigR = sqrt(r2 + 0.25d0 * d_j * d_j)
764 >                ri = 1.0d0 / BigR
765                  scale = rij * ri
766               else
767                  ri = riji
768 <                scale = 1.0_dp
768 >                scale = 1.0d0
769               endif
770              
771               ri2 = ri * ri
# Line 766 | Line 797 | contains
797  
798         if (j_is_Quadrupole) then
799            if (screeningMethod .eq. DAMPED) then
800 <             f0 = derfc(dampingAlpha*rij)
801 <             varEXP = exp(-alpha2*rij*rij)
802 <             f1 = alphaPi*rij*varEXP + f0
803 <             f2 = alphaPi*2.0d0*alpha2*varEXP
800 >             call lookupUniformSpline1d(f0spline, rij, f0, df0)
801 > !!$             f0 = derfc(dampingAlpha*rij)
802 > !!$             varEXP = exp(-alpha2*rij*rij)
803 > !!$             f1 = alphaPi*rij*varEXP + f0
804 > !!$             f2 = alphaPi*2.0d0*alpha2*varEXP
805 >             f1 = -rij * df0 + f0
806 >             f2 = -2.0d0*alpha2*df0
807               f3 = f2*rij*rij*rij
808               f4 = 2.0d0*alpha2*f2*rij
809            endif
# Line 781 | Line 815 | contains
815            cy2 = cy_j * cy_j
816            cz2 = cz_j * cz_j
817  
818 <          pref =  pre14 * q_i / 3.0_dp
819 <          pot_term = ri3*(qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
820 <               qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
821 <               qzz_j * (3.0_dp*cz2 - 1.0_dp))
818 >          pref =  pre14 * q_i / 3.0d0
819 >          pot_term = ri3*(qxx_j * (3.0d0*cx2 - 1.0d0) + &
820 >               qyy_j * (3.0d0*cy2 - 1.0d0) + &
821 >               qzz_j * (3.0d0*cz2 - 1.0d0))
822            vterm = pref * (pot_term*f1 + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f2)
823            vpair = vpair + vterm
824            epot = epot + sw*vterm
825            
826            dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + &
827                 sw*pref*ri4 * ( &
828 <               qxx_j*(2.0_dp*cx_j*ux_j(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + &
829 <               qyy_j*(2.0_dp*cy_j*uy_j(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + &
830 <               qzz_j*(2.0_dp*cz_j*uz_j(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) ) &
828 >               qxx_j*(2.0d0*cx_j*ux_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
829 >               qyy_j*(2.0d0*cy_j*uy_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
830 >               qzz_j*(2.0d0*cz_j*uz_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) ) &
831                 + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
832            dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + &
833                 sw*pref*ri4 * ( &
834 <               qxx_j*(2.0_dp*cx_j*ux_j(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + &
835 <               qyy_j*(2.0_dp*cy_j*uy_j(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + &
836 <               qzz_j*(2.0_dp*cz_j*uz_j(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) ) &
834 >               qxx_j*(2.0d0*cx_j*ux_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
835 >               qyy_j*(2.0d0*cy_j*uy_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
836 >               qzz_j*(2.0d0*cz_j*uz_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) ) &
837                 + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
838            dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + &
839                 sw*pref*ri4 * ( &
840 <               qxx_j*(2.0_dp*cx_j*ux_j(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + &
841 <               qyy_j*(2.0_dp*cy_j*uy_j(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + &
842 <               qzz_j*(2.0_dp*cz_j*uz_j(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) ) &
840 >               qxx_j*(2.0d0*cx_j*ux_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
841 >               qyy_j*(2.0d0*cy_j*uy_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
842 >               qzz_j*(2.0d0*cz_j*uz_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) ) &
843                 + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
844            
845 <          dudux_j(1) = dudux_j(1) + sw*pref*ri3*( (qxx_j*2.0_dp*cx_j*xhat) &
845 >          dudux_j(1) = dudux_j(1) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*xhat) &
846                 * (3.0d0*f1 + f3) )
847 <          dudux_j(2) = dudux_j(2) + sw*pref*ri3*( (qxx_j*2.0_dp*cx_j*yhat) &
847 >          dudux_j(2) = dudux_j(2) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*yhat) &
848                 * (3.0d0*f1 + f3) )
849 <          dudux_j(3) = dudux_j(3) + sw*pref*ri3*( (qxx_j*2.0_dp*cx_j*zhat) &
849 >          dudux_j(3) = dudux_j(3) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*zhat) &
850                 * (3.0d0*f1 + f3) )
851            
852 <          duduy_j(1) = duduy_j(1) + sw*pref*ri3*( (qyy_j*2.0_dp*cy_j*xhat) &
852 >          duduy_j(1) = duduy_j(1) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*xhat) &
853                 * (3.0d0*f1 + f3) )
854 <          duduy_j(2) = duduy_j(2) + sw*pref*ri3*( (qyy_j*2.0_dp*cy_j*yhat) &
854 >          duduy_j(2) = duduy_j(2) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*yhat) &
855                 * (3.0d0*f1 + f3) )
856 <          duduy_j(3) = duduy_j(3) + sw*pref*ri3*( (qyy_j*2.0_dp*cy_j*zhat) &
856 >          duduy_j(3) = duduy_j(3) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*zhat) &
857                 * (3.0d0*f1 + f3) )
858            
859 <          duduz_j(1) = duduz_j(1) + sw*pref*ri3*( (qzz_j*2.0_dp*cz_j*xhat) &
859 >          duduz_j(1) = duduz_j(1) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*xhat) &
860                 * (3.0d0*f1 + f3) )
861 <          duduz_j(2) = duduz_j(2) + sw*pref*ri3*( (qzz_j*2.0_dp*cz_j*yhat) &
861 >          duduz_j(2) = duduz_j(2) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*yhat) &
862                 * (3.0d0*f1 + f3) )
863 <          duduz_j(3) = duduz_j(3) + sw*pref*ri3*( (qzz_j*2.0_dp*cz_j*zhat) &
863 >          duduz_j(3) = duduz_j(3) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*zhat) &
864                 * (3.0d0*f1 + f3) )
865            
866         endif
# Line 836 | Line 870 | contains
870  
871         if (j_is_Charge) then
872            if (screeningMethod .eq. DAMPED) then
873 <             f0 = derfc(dampingAlpha*rij)
874 <             varEXP = exp(-alpha2*rij*rij)
875 <             f1 = alphaPi*rij*varEXP + f0
876 <             f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij
873 >             call lookupUniformSpline1d(f0spline, rij, f0, df0)
874 >             f1 = -rij * df0 + f0
875 >             f3 = -2.0d0*alpha2*df0*rij*rij*rij
876 > !!$             f0 = derfc(dampingAlpha*rij)
877 > !!$             varEXP = exp(-alpha2*rij*rij)
878 > !!$             f1 = alphaPi*rij*varEXP + f0
879 > !!$             f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij
880            endif
881            
882            pref = pre12 * q_j * mu_i
# Line 904 | Line 941 | contains
941  
942            else
943               if (i_is_SplitDipole) then
944 <                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
945 <                ri = 1.0_dp / BigR
944 >                BigR = sqrt(r2 + 0.25d0 * d_i * d_i)
945 >                ri = 1.0d0 / BigR
946                  scale = rij * ri
947               else
948                  ri = riji
949 <                scale = 1.0_dp
949 >                scale = 1.0d0
950               endif
951              
952               ri2 = ri * ri
# Line 936 | Line 973 | contains
973        
974         if (j_is_Dipole) then
975            if (screeningMethod .eq. DAMPED) then
976 <             f0 = derfc(dampingAlpha*rij)
977 <             varEXP = exp(-alpha2*rij*rij)
978 <             f1 = alphaPi*rij*varEXP + f0
979 <             f2 = alphaPi*2.0d0*alpha2*varEXP
976 >             call lookupUniformSpline1d(f0spline, rij, f0, df0)
977 > !!$             f0 = derfc(dampingAlpha*rij)
978 > !!$             varEXP = exp(-alpha2*rij*rij)
979 > !!$             f1 = alphaPi*rij*varEXP + f0
980 > !!$             f2 = alphaPi*2.0d0*alpha2*varEXP
981 >             f1 = -rij * df0 + f0
982 >             f2 = -2.0d0*alpha2*df0
983               f3 = f2*rij*rij*rij
984               f4 = 2.0d0*alpha2*f3*rij*rij
985            endif
# Line 983 | Line 1023 | contains
1023            else
1024               if (i_is_SplitDipole) then
1025                  if (j_is_SplitDipole) then
1026 <                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
1026 >                   BigR = sqrt(r2 + 0.25d0 * d_i * d_i + 0.25d0 * d_j * d_j)
1027                  else
1028 <                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
1028 >                   BigR = sqrt(r2 + 0.25d0 * d_i * d_i)
1029                  endif
1030 <                ri = 1.0_dp / BigR
1030 >                ri = 1.0d0 / BigR
1031                  scale = rij * ri                
1032               else
1033                  if (j_is_SplitDipole) then
1034 <                   BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
1035 <                   ri = 1.0_dp / BigR
1034 >                   BigR = sqrt(r2 + 0.25d0 * d_j * d_j)
1035 >                   ri = 1.0d0 / BigR
1036                     scale = rij * ri                            
1037                  else                
1038                     ri = riji
1039 <                   scale = 1.0_dp
1039 >                   scale = 1.0d0
1040                  endif
1041               endif
1042              
# Line 1056 | Line 1096 | contains
1096      if (i_is_Quadrupole) then
1097         if (j_is_Charge) then
1098            if (screeningMethod .eq. DAMPED) then
1099 <             f0 = derfc(dampingAlpha*rij)
1100 <             varEXP = exp(-alpha2*rij*rij)
1101 <             f1 = alphaPi*rij*varEXP + f0
1102 <             f2 = alphaPi*2.0d0*alpha2*varEXP
1099 >             call lookupUniformSpline1d(f0spline, rij, f0, df0)
1100 > !!$             f0 = derfc(dampingAlpha*rij)
1101 > !!$             varEXP = exp(-alpha2*rij*rij)
1102 > !!$             f1 = alphaPi*rij*varEXP + f0
1103 > !!$             f2 = alphaPi*2.0d0*alpha2*varEXP
1104 >             f1 = -rij * df0 + f0
1105 >             f2 = -2.0d0*alpha2*df0
1106               f3 = f2*rij*rij*rij
1107               f4 = 2.0d0*alpha2*f2*rij
1108            endif
# Line 1071 | Line 1114 | contains
1114            cy2 = cy_i * cy_i
1115            cz2 = cz_i * cz_i
1116  
1117 <          pref = pre14 * q_j / 3.0_dp
1118 <          pot_term = ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1119 <                            qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1120 <                            qzz_i * (3.0_dp*cz2 - 1.0_dp))
1117 >          pref = pre14 * q_j / 3.0d0
1118 >          pot_term = ri3 * (qxx_i * (3.0d0*cx2 - 1.0d0) + &
1119 >                            qyy_i * (3.0d0*cy2 - 1.0d0) + &
1120 >                            qzz_i * (3.0d0*cz2 - 1.0d0))
1121            vterm = pref * (pot_term*f1 + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f2)
1122            vpair = vpair + vterm
1123            epot = epot + sw*vterm
1124            
1125            dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + &
1126                 sw*pref*ri4 * ( &
1127 <               qxx_i*(2.0_dp*cx_i*ux_i(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + &
1128 <               qyy_i*(2.0_dp*cy_i*uy_i(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + &
1129 <               qzz_i*(2.0_dp*cz_i*uz_i(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) ) &
1127 >               qxx_i*(2.0d0*cx_i*ux_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
1128 >               qyy_i*(2.0d0*cy_i*uy_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
1129 >               qzz_i*(2.0d0*cz_i*uz_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) ) &
1130                 + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1131            dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + &
1132                 sw*pref*ri4 * ( &
1133 <               qxx_i*(2.0_dp*cx_i*ux_i(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + &
1134 <               qyy_i*(2.0_dp*cy_i*uy_i(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + &
1135 <               qzz_i*(2.0_dp*cz_i*uz_i(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) ) &
1133 >               qxx_i*(2.0d0*cx_i*ux_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
1134 >               qyy_i*(2.0d0*cy_i*uy_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
1135 >               qzz_i*(2.0d0*cz_i*uz_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) ) &
1136                 + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1137            dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + &
1138                 sw*pref*ri4 * ( &
1139 <               qxx_i*(2.0_dp*cx_i*ux_i(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + &
1140 <               qyy_i*(2.0_dp*cy_i*uy_i(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + &
1141 <               qzz_i*(2.0_dp*cz_i*uz_i(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) ) &
1139 >               qxx_i*(2.0d0*cx_i*ux_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
1140 >               qyy_i*(2.0d0*cy_i*uy_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
1141 >               qzz_i*(2.0d0*cz_i*uz_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) ) &
1142                 + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1143            
1144 <          dudux_i(1) = dudux_i(1) + sw*pref*( ri3*(qxx_i*2.0_dp*cx_i*xhat) &
1144 >          dudux_i(1) = dudux_i(1) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*xhat) &
1145                 * (3.0d0*f1 + f3) )
1146 <          dudux_i(2) = dudux_i(2) + sw*pref*( ri3*(qxx_i*2.0_dp*cx_i*yhat) &
1146 >          dudux_i(2) = dudux_i(2) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*yhat) &
1147                 * (3.0d0*f1 + f3) )
1148 <          dudux_i(3) = dudux_i(3) + sw*pref*( ri3*(qxx_i*2.0_dp*cx_i*zhat) &
1148 >          dudux_i(3) = dudux_i(3) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*zhat) &
1149                 * (3.0d0*f1 + f3) )
1150            
1151 <          duduy_i(1) = duduy_i(1) + sw*pref*( ri3*(qyy_i*2.0_dp*cy_i*xhat) &
1109 <               * (3.0d0*f1 + f3) )
1110 <          duduy_i(2) = duduy_i(2) + sw*pref*( ri3*(qyy_i*2.0_dp*cy_i*yhat) &
1151 >          duduy_i(1) = duduy_i(1) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*xhat) &
1152                 * (3.0d0*f1 + f3) )
1153 <          duduy_i(3) = duduy_i(3) + sw*pref*( ri3*(qyy_i*2.0_dp*cy_i*zhat) &
1153 >          duduy_i(2) = duduy_i(2) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*yhat) &
1154                 * (3.0d0*f1 + f3) )
1155 +          duduy_i(3) = duduy_i(3) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*zhat) &
1156 +               * (3.0d0*f1 + f3) )
1157            
1158 <          duduz_i(1) = duduz_i(1) + sw*pref*( ri3*(qzz_i*2.0_dp*cz_i*xhat) &
1158 >          duduz_i(1) = duduz_i(1) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*xhat) &
1159                 * (3.0d0*f1 + f3) )
1160 <          duduz_i(2) = duduz_i(2) + sw*pref*( ri3*(qzz_i*2.0_dp*cz_i*yhat) &
1160 >          duduz_i(2) = duduz_i(2) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*yhat) &
1161                 * (3.0d0*f1 + f3) )
1162 <          duduz_i(3) = duduz_i(3) + sw*pref*( ri3*(qzz_i*2.0_dp*cz_i*zhat) &
1162 >          duduz_i(3) = duduz_i(3) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*zhat) &
1163                 * (3.0d0*f1 + f3) )
1164  
1165         endif
# Line 1285 | Line 1328 | contains
1328            c1 = getCharge(atid1)
1329            
1330            if (screeningMethod .eq. DAMPED) then
1331 <             mypot = mypot - (f0c * rcuti * 0.5_dp + &
1331 >             mypot = mypot - (f0c * rcuti * 0.5d0 + &
1332                    dampingAlpha*invRootPi) * c1 * c1    
1333              
1334            else            
1335 <             mypot = mypot - (rcuti * 0.5_dp * c1 * c1)
1335 >             mypot = mypot - (rcuti * 0.5d0 * c1 * c1)
1336              
1337            endif
1338         endif
# Line 1329 | Line 1372 | contains
1372         call checkSummationMethod()
1373      endif
1374  
1375 <    dudx = 0.0d0
1376 <    dudy = 0.0d0
1377 <    dudz = 0.0d0
1375 >    dudx = zero
1376 >    dudy = zero
1377 >    dudz = zero
1378  
1379      riji = 1.0d0/rij
1380  

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