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root/group/trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90

Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2118 by gezelter, Fri Mar 11 15:53:18 2005 UTC vs.
Revision 2416 by chrisfen, Thu Nov 3 23:22:51 2005 UTC

#	Line 40 | Line 40 | module electrostatic_module
40		!!
41
42		module electrostatic_module
43	<
43	>
44		use force_globals
45		use definitions
46		use atype_module
#	Line 54 | Line 54 | module electrostatic_module
54
55		PRIVATE
56
57	+
58	+	#define __FORTRAN90
59	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
60	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
61	+	#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h"
62	+
63	+
64		!! these prefactors convert the multipole interactions into kcal / mol
65		!! all were computed assuming distances are measured in angstroms
66		!! Charge-Charge, assuming charges are measured in electrons
#	Line 68 | Line 75 | module electrostatic_module
75		!! This unit is also known affectionately as an esu centi-barn.
76		real(kind=dp), parameter :: pre14 = 69.13373_dp
77
78	+	!! variables to handle different summation methods for long-range
79	+	!! electrostatics:
80	+	integer, save :: summationMethod = NONE
81	+	integer, save :: screeningMethod = UNDAMPED
82	+	logical, save :: summationMethodChecked = .false.
83	+	real(kind=DP), save :: defaultCutoff = 0.0_DP
84	+	real(kind=DP), save :: defaultCutoff2 = 0.0_DP
85	+	logical, save :: haveDefaultCutoff = .false.
86	+	real(kind=DP), save :: dampingAlpha = 0.0_DP
87	+	real(kind=DP), save :: alpha2 = 0.0_DP
88	+	logical, save :: haveDampingAlpha = .false.
89	+	real(kind=DP), save :: dielectric = 1.0_DP
90	+	logical, save :: haveDielectric = .false.
91	+	real(kind=DP), save :: constEXP = 0.0_DP
92	+	real(kind=dp), save :: rcuti = 0.0_DP
93	+	real(kind=dp), save :: rcuti2 = 0.0_DP
94	+	real(kind=dp), save :: rcuti3 = 0.0_DP
95	+	real(kind=dp), save :: rcuti4 = 0.0_DP
96	+	real(kind=dp), save :: alphaPi = 0.0_DP
97	+	real(kind=dp), save :: invRootPi = 0.0_DP
98	+	real(kind=dp), save :: rrf = 1.0_DP
99	+	real(kind=dp), save :: rt = 1.0_DP
100	+	real(kind=dp), save :: rrfsq = 1.0_DP
101	+	real(kind=dp), save :: preRF = 0.0_DP
102	+	real(kind=dp), save :: preRF2 = 0.0_DP
103	+	real(kind=dp), save :: f0 = 1.0_DP
104	+	real(kind=dp), save :: f1 = 1.0_DP
105	+	real(kind=dp), save :: f2 = 0.0_DP
106	+	real(kind=dp), save :: f0c = 1.0_DP
107	+	real(kind=dp), save :: f1c = 1.0_DP
108	+	real(kind=dp), save :: f2c = 0.0_DP
109	+
110	+	#ifdef __IFC
111	+	! error function for ifc version > 7.
112	+	double precision, external :: derfc
113	+	#endif
114	+
115	+	public :: setElectrostaticSummationMethod
116	+	public :: setScreeningMethod
117	+	public :: setElectrostaticCutoffRadius
118	+	public :: setDampingAlpha
119	+	public :: setReactionFieldDielectric
120		public :: newElectrostaticType
121		public :: setCharge
122		public :: setDipoleMoment
#	Line 76 | Line 125 | module electrostatic_module
125		public :: doElectrostaticPair
126		public :: getCharge
127		public :: getDipoleMoment
128	+	public :: destroyElectrostaticTypes
129	+	public :: self_self
130	+	public :: rf_self_excludes
131
132		type :: Electrostatic
133		integer :: c_ident
#	Line 83 | Line 135 | module electrostatic_module
135		logical :: is_Dipole = .false.
136		logical :: is_SplitDipole = .false.
137		logical :: is_Quadrupole = .false.
138	+	logical :: is_Tap = .false.
139		real(kind=DP) :: charge = 0.0_DP
140		real(kind=DP) :: dipole_moment = 0.0_DP
141		real(kind=DP) :: split_dipole_distance = 0.0_DP
#	Line 92 | Line 145 | contains
145		type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap
146
147		contains
148	+
149	+	subroutine setElectrostaticSummationMethod(the_ESM)
150	+	integer, intent(in) :: the_ESM
151	+
152	+	if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then
153	+	call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method")
154	+	endif
155	+
156	+	summationMethod = the_ESM
157	+
158	+	end subroutine setElectrostaticSummationMethod
159	+
160	+	subroutine setScreeningMethod(the_SM)
161	+	integer, intent(in) :: the_SM
162	+	screeningMethod = the_SM
163	+	end subroutine setScreeningMethod
164	+
165	+	subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw)
166	+	real(kind=dp), intent(in) :: thisRcut
167	+	real(kind=dp), intent(in) :: thisRsw
168	+	defaultCutoff = thisRcut
169	+	rrf = defaultCutoff
170	+	rt = thisRsw
171	+	haveDefaultCutoff = .true.
172	+	end subroutine setElectrostaticCutoffRadius
173	+
174	+	subroutine setDampingAlpha(thisAlpha)
175	+	real(kind=dp), intent(in) :: thisAlpha
176	+	dampingAlpha = thisAlpha
177	+	alpha2 = dampingAlpha*dampingAlpha
178	+	haveDampingAlpha = .true.
179	+	end subroutine setDampingAlpha
180	+
181	+	subroutine setReactionFieldDielectric(thisDielectric)
182	+	real(kind=dp), intent(in) :: thisDielectric
183	+	dielectric = thisDielectric
184	+	haveDielectric = .true.
185	+	end subroutine setReactionFieldDielectric
186
187		subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
188	<	is_SplitDipole, is_Quadrupole, status)
189	<
188	>	is_SplitDipole, is_Quadrupole, is_Tap, status)
189	>
190		integer, intent(in) :: c_ident
191		logical, intent(in) :: is_Charge
192		logical, intent(in) :: is_Dipole
193		logical, intent(in) :: is_SplitDipole
194		logical, intent(in) :: is_Quadrupole
195	+	logical, intent(in) :: is_Tap
196		integer, intent(out) :: status
197		integer :: nAtypes, myATID, i, j
198
199		status = 0
200		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
201	<
201	>
202		!! Be simple-minded and assume that we need an ElectrostaticMap that
203		!! is the same size as the total number of atom types
204
205		if (.not.allocated(ElectrostaticMap)) then
206	<
206	>
207		nAtypes = getSize(atypes)
208	<
208	>
209		if (nAtypes == 0) then
210		status = -1
211		return
212		end if
213	<
213	>
214		if (.not. allocated(ElectrostaticMap)) then
215		allocate(ElectrostaticMap(nAtypes))
216		endif
217	<
217	>
218		end if
219
220		if (myATID .gt. size(ElectrostaticMap)) then
221		status = -1
222		return
223		endif
224	<
224	>
225		! set the values for ElectrostaticMap for this atom type:
226
227		ElectrostaticMap(myATID)%c_ident = c_ident
#	Line 137 | Line 229 | contains
229		ElectrostaticMap(myATID)%is_Dipole = is_Dipole
230		ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole
231		ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole
232	<
232	>	ElectrostaticMap(myATID)%is_Tap = is_Tap
233	>
234		end subroutine newElectrostaticType
235
236		subroutine setCharge(c_ident, charge, status)
#	Line 165 | Line 258 | contains
258		call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!")
259		status = -1
260		return
261	<	endif
261	>	endif
262
263		ElectrostaticMap(myATID)%charge = charge
264		end subroutine setCharge
#	Line 256 | Line 349 | contains
349		status = -1
350		return
351		endif
352	<
352	>
353		do i = 1, 3
354	<	ElectrostaticMap(myATID)%quadrupole_moments(i) = &
355	<	quadrupole_moments(i)
356	<	enddo
354	>	ElectrostaticMap(myATID)%quadrupole_moments(i) = &
355	>	quadrupole_moments(i)
356	>	enddo
357
358		end subroutine setQuadrupoleMoments
359
360	<
360	>
361		function getCharge(atid) result (c)
362		integer, intent(in) :: atid
363		integer :: localError
364		real(kind=dp) :: c
365	<
365	>
366		if (.not.allocated(ElectrostaticMap)) then
367		call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!")
368		return
369		end if
370	<
370	>
371		if (.not.ElectrostaticMap(atid)%is_Charge) then
372		call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!")
373		return
374		endif
375	<
375	>
376		c = ElectrostaticMap(atid)%charge
377		end function getCharge
378
#	Line 287 | Line 380 | contains
380		integer, intent(in) :: atid
381		integer :: localError
382		real(kind=dp) :: dm
383	<
383	>
384		if (.not.allocated(ElectrostaticMap)) then
385		call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!")
386		return
387		end if
388	<
388	>
389		if (.not.ElectrostaticMap(atid)%is_Dipole) then
390		call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!")
391		return
392		endif
393	<
393	>
394		dm = ElectrostaticMap(atid)%dipole_moment
395		end function getDipoleMoment
396	+
397	+	subroutine checkSummationMethod()
398	+
399	+	if (.not.haveDefaultCutoff) then
400	+	call handleError("checkSummationMethod", "no Default Cutoff set!")
401	+	endif
402	+
403	+	rcuti = 1.0d0 / defaultCutoff
404	+	rcuti2 = rcuti*rcuti
405	+	rcuti3 = rcuti2*rcuti
406	+	rcuti4 = rcuti2*rcuti2
407	+
408	+	if (screeningMethod .eq. DAMPED) then
409	+	if (.not.haveDampingAlpha) then
410	+	call handleError("checkSummationMethod", "no Damping Alpha set!")
411	+	endif
412	+
413	+	if (.not.haveDefaultCutoff) then
414	+	call handleError("checkSummationMethod", "no Default Cutoff set!")
415	+	endif
416	+
417	+	constEXP = exp(-alpha2*defaultCutoff*defaultCutoff)
418	+	invRootPi = 0.56418958354775628695d0
419	+	alphaPi = 2.0d0*dampingAlpha*invRootPi
420	+	f0c = derfc(dampingAlpha*defaultCutoff)
421	+	f1c = alphaPi*defaultCutoff*constEXP + f0c
422	+	f2c = alphaPi*2.0d0*alpha2*constEXP*rcuti2
423	+
424	+	endif
425	+
426	+	if (summationMethod .eq. REACTION_FIELD) then
427	+	if (haveDielectric) then
428	+	defaultCutoff2 = defaultCutoff*defaultCutoff
429	+	preRF = (dielectric-1.0d0) / &
430	+	((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff)
431	+	preRF2 = 2.0d0*preRF
432	+	else
433	+	call handleError("checkSummationMethod", "Dielectric not set")
434	+	endif
435	+
436	+	endif
437
438	+	summationMethodChecked = .true.
439	+	end subroutine checkSummationMethod
440	+
441	+
442		subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
443		vpair, fpair, pot, eFrame, f, t, do_pot)
444	<
444	>
445		logical, intent(in) :: do_pot
446	<
446	>
447		integer, intent(in) :: atom1, atom2
448		integer :: localError
449
450		real(kind=dp), intent(in) :: rij, r2, sw
451		real(kind=dp), intent(in), dimension(3) :: d
452		real(kind=dp), intent(inout) :: vpair
453	<	real(kind=dp), intent(inout), dimension(3) :: fpair
453	>	real(kind=dp), intent(inout), dimension(3) :: fpair
454
455		real( kind = dp ) :: pot
456		real( kind = dp ), dimension(9,nLocal) :: eFrame
457		real( kind = dp ), dimension(3,nLocal) :: f
458	+	real( kind = dp ), dimension(3,nLocal) :: felec
459		real( kind = dp ), dimension(3,nLocal) :: t
321	–
322	–	real (kind = dp), dimension(3) :: ul_i
323	–	real (kind = dp), dimension(3) :: ul_j
460
461	+	real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
462	+	real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j
463	+	real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i
464	+	real (kind = dp), dimension(3) :: dudux_j, duduy_j, duduz_j
465	+
466		logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole
467		logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole
468	+	logical :: i_is_Tap, j_is_Tap
469		integer :: me1, me2, id1, id2
470		real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j
471	+	real (kind=dp) :: qxx_i, qyy_i, qzz_i
472	+	real (kind=dp) :: qxx_j, qyy_j, qzz_j
473	+	real (kind=dp) :: cx_i, cy_i, cz_i
474	+	real (kind=dp) :: cx_j, cy_j, cz_j
475	+	real (kind=dp) :: cx2, cy2, cz2
476		real (kind=dp) :: ct_i, ct_j, ct_ij, a1
477		real (kind=dp) :: riji, ri, ri2, ri3, ri4
478	<	real (kind=dp) :: pref, vterm, epot, dudr
478	>	real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
479		real (kind=dp) :: xhat, yhat, zhat
480		real (kind=dp) :: dudx, dudy, dudz
334	–	real (kind=dp) :: drdxj, drdyj, drdzj
335	–	real (kind=dp) :: duduix, duduiy, duduiz, dudujx, dudujy, dudujz
481		real (kind=dp) :: scale, sc2, bigR
482	+	real (kind=dp) :: varEXP
483	+	real (kind=dp) :: limScale
484	+	real (kind=dp) :: preVal, rfVal
485
486		if (.not.allocated(ElectrostaticMap)) then
487		call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
488		return
489		end if
490
491	+	if (.not.summationMethodChecked) then
492	+	call checkSummationMethod()
493	+	endif
494	+
495		#ifdef IS_MPI
496		me1 = atid_Row(atom1)
497		me2 = atid_Col(atom2)
#	Line 348 | Line 500 | contains
500		me2 = atid(atom2)
501		#endif
502
503	+	!!$    if (rij .ge. defaultCutoff) then
504	+	!!$       write(*,*) 'warning: rij = ', rij, ' rcut = ', defaultCutoff, ' sw = ', sw
505	+	!!$    endif
506	+
507		!! some variables we'll need independent of electrostatic type:
508
509		riji = 1.0d0 / rij
510	<
510	>
511		xhat = d(1) * riji
512		yhat = d(2) * riji
513		zhat = d(3) * riji
514
359	–	drdxj = xhat
360	–	drdyj = yhat
361	–	drdzj = zhat
362	–
515		!! logicals
364	–
516		i_is_Charge = ElectrostaticMap(me1)%is_Charge
517		i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
518		i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole
519		i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole
520	+	i_is_Tap = ElectrostaticMap(me1)%is_Tap
521
522		j_is_Charge = ElectrostaticMap(me2)%is_Charge
523		j_is_Dipole = ElectrostaticMap(me2)%is_Dipole
524		j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole
525		j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole
526	+	j_is_Tap = ElectrostaticMap(me2)%is_Tap
527
528		if (i_is_Charge) then
529		q_i = ElectrostaticMap(me1)%charge
530		endif
531	<
531	>
532		if (i_is_Dipole) then
533		mu_i = ElectrostaticMap(me1)%dipole_moment
534		#ifdef IS_MPI
535	<	ul_i(1) = eFrame_Row(3,atom1)
536	<	ul_i(2) = eFrame_Row(6,atom1)
537	<	ul_i(3) = eFrame_Row(9,atom1)
535	>	uz_i(1) = eFrame_Row(3,atom1)
536	>	uz_i(2) = eFrame_Row(6,atom1)
537	>	uz_i(3) = eFrame_Row(9,atom1)
538		#else
539	<	ul_i(1) = eFrame(3,atom1)
540	<	ul_i(2) = eFrame(6,atom1)
541	<	ul_i(3) = eFrame(9,atom1)
539	>	uz_i(1) = eFrame(3,atom1)
540	>	uz_i(2) = eFrame(6,atom1)
541	>	uz_i(3) = eFrame(9,atom1)
542		#endif
543	<	ct_i = ul_i(1)*drdxj + ul_i(2)*drdyj + ul_i(3)*drdzj
543	>	ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
544
545		if (i_is_SplitDipole) then
546		d_i = ElectrostaticMap(me1)%split_dipole_distance
547		endif
548	<
548	>
549		endif
550
551	+	if (i_is_Quadrupole) then
552	+	qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1)
553	+	qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2)
554	+	qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3)
555	+	#ifdef IS_MPI
556	+	ux_i(1) = eFrame_Row(1,atom1)
557	+	ux_i(2) = eFrame_Row(4,atom1)
558	+	ux_i(3) = eFrame_Row(7,atom1)
559	+	uy_i(1) = eFrame_Row(2,atom1)
560	+	uy_i(2) = eFrame_Row(5,atom1)
561	+	uy_i(3) = eFrame_Row(8,atom1)
562	+	uz_i(1) = eFrame_Row(3,atom1)
563	+	uz_i(2) = eFrame_Row(6,atom1)
564	+	uz_i(3) = eFrame_Row(9,atom1)
565	+	#else
566	+	ux_i(1) = eFrame(1,atom1)
567	+	ux_i(2) = eFrame(4,atom1)
568	+	ux_i(3) = eFrame(7,atom1)
569	+	uy_i(1) = eFrame(2,atom1)
570	+	uy_i(2) = eFrame(5,atom1)
571	+	uy_i(3) = eFrame(8,atom1)
572	+	uz_i(1) = eFrame(3,atom1)
573	+	uz_i(2) = eFrame(6,atom1)
574	+	uz_i(3) = eFrame(9,atom1)
575	+	#endif
576	+	cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat
577	+	cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat
578	+	cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
579	+	endif
580	+
581		if (j_is_Charge) then
582		q_j = ElectrostaticMap(me2)%charge
583		endif
584	<
584	>
585		if (j_is_Dipole) then
586		mu_j = ElectrostaticMap(me2)%dipole_moment
587		#ifdef IS_MPI
588	<	ul_j(1) = eFrame_Col(3,atom2)
589	<	ul_j(2) = eFrame_Col(6,atom2)
590	<	ul_j(3) = eFrame_Col(9,atom2)
588	>	uz_j(1) = eFrame_Col(3,atom2)
589	>	uz_j(2) = eFrame_Col(6,atom2)
590	>	uz_j(3) = eFrame_Col(9,atom2)
591		#else
592	<	ul_j(1) = eFrame(3,atom2)
593	<	ul_j(2) = eFrame(6,atom2)
594	<	ul_j(3) = eFrame(9,atom2)
592	>	uz_j(1) = eFrame(3,atom2)
593	>	uz_j(2) = eFrame(6,atom2)
594	>	uz_j(3) = eFrame(9,atom2)
595		#endif
596	<	ct_j = ul_j(1)*drdxj + ul_j(2)*drdyj + ul_j(3)*drdzj
596	>	ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
597
598		if (j_is_SplitDipole) then
599		d_j = ElectrostaticMap(me2)%split_dipole_distance
600		endif
601		endif
602
603	+	if (j_is_Quadrupole) then
604	+	qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1)
605	+	qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2)
606	+	qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3)
607	+	#ifdef IS_MPI
608	+	ux_j(1) = eFrame_Col(1,atom2)
609	+	ux_j(2) = eFrame_Col(4,atom2)
610	+	ux_j(3) = eFrame_Col(7,atom2)
611	+	uy_j(1) = eFrame_Col(2,atom2)
612	+	uy_j(2) = eFrame_Col(5,atom2)
613	+	uy_j(3) = eFrame_Col(8,atom2)
614	+	uz_j(1) = eFrame_Col(3,atom2)
615	+	uz_j(2) = eFrame_Col(6,atom2)
616	+	uz_j(3) = eFrame_Col(9,atom2)
617	+	#else
618	+	ux_j(1) = eFrame(1,atom2)
619	+	ux_j(2) = eFrame(4,atom2)
620	+	ux_j(3) = eFrame(7,atom2)
621	+	uy_j(1) = eFrame(2,atom2)
622	+	uy_j(2) = eFrame(5,atom2)
623	+	uy_j(3) = eFrame(8,atom2)
624	+	uz_j(1) = eFrame(3,atom2)
625	+	uz_j(2) = eFrame(6,atom2)
626	+	uz_j(3) = eFrame(9,atom2)
627	+	#endif
628	+	cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat
629	+	cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
630	+	cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
631	+	endif
632	+
633		epot = 0.0_dp
634		dudx = 0.0_dp
635		dudy = 0.0_dp
636		dudz = 0.0_dp
637
638	<	duduix = 0.0_dp
639	<	duduiy = 0.0_dp
640	<	duduiz = 0.0_dp
638	>	dudux_i = 0.0_dp
639	>	duduy_i = 0.0_dp
640	>	duduz_i = 0.0_dp
641
642	<	dudujx = 0.0_dp
643	<	dudujy = 0.0_dp
644	<	dudujz = 0.0_dp
642	>	dudux_j = 0.0_dp
643	>	duduy_j = 0.0_dp
644	>	duduz_j = 0.0_dp
645
646		if (i_is_Charge) then
647
648		if (j_is_Charge) then
436	–
437	–	vterm = pre11 * q_i * q_j * riji
438	–	vpair = vpair + vterm
439	–	epot = epot + sw*vterm
649
650	<	dudr  = - sw * vterm * riji
650	>	if (summationMethod .eq. SHIFTED_POTENTIAL) then
651	>	if (screeningMethod .eq. DAMPED) then
652	>	f0 = derfc(dampingAlpha*rij)
653	>	varEXP = exp(-alpha2*rij*rij)
654	>	f1 = alphaPi*rij*varEXP + f0c
655	>	endif
656
657	<	dudx = dudx + dudr * drdxj
658	<	dudy = dudy + dudr * drdyj
659	<	dudz = dudz + dudr * drdzj
660	<
661	<	endif
657	>	vterm = pre11 * q_i * q_j * (riji*f0 - rcuti*f0c)
658	>	vpair = vpair + vterm
659	>	epot = epot + sw*vterm
660	>
661	>	dudr  = -sw*pre11*q_i*q_j * riji * riji * f1
662	>
663	>	dudx = dudx + dudr * xhat
664	>	dudy = dudy + dudr * yhat
665	>	dudz = dudz + dudr * zhat
666
667	<	if (j_is_Dipole) then
667	>	elseif (summationMethod .eq. SHIFTED_FORCE) then
668	>	if (screeningMethod .eq. DAMPED) then
669	>	f0 = derfc(dampingAlpha*rij)
670	>	varEXP = exp(-alpha2*rij*rij)
671	>	f1 = alphaPi*rij*varEXP + f0
672	>	endif
673	>
674	>	vterm = pre11 * q_i * q_j * ( riji*f0 - rcuti*f0c + &
675	>	f1c*rcuti2*(rij-defaultCutoff) )
676	>
677	>	vpair = vpair + vterm
678	>	epot = epot + sw*vterm
679	>
680	>	dudr  = -sw*pre11*q_i*q_j * (riji*riji*f1 - rcuti2*f1c)
681	>
682	>	dudx = dudx + dudr * xhat
683	>	dudy = dudy + dudr * yhat
684	>	dudz = dudz + dudr * zhat
685
686	<	if (j_is_SplitDipole) then
687	<	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
688	<	ri = 1.0_dp / BigR
689	<	scale = rij * ri
455	<	else
456	<	ri = riji
457	<	scale = 1.0_dp
458	<	endif
459	<
460	<	ri2 = ri * ri
461	<	ri3 = ri2 * ri
462	<	sc2 = scale * scale
686	>	elseif (summationMethod .eq. REACTION_FIELD) then
687	>	preVal = pre11 * q_i * q_j
688	>	rfVal = preRF*rij*rij
689	>	vterm = preVal * ( riji + rfVal )
690
691	<	pref = pre12 * q_i * mu_j
692	<	vterm = pref * ct_j * ri2 * scale
693	<	vpair = vpair + vterm
694	<	epot = epot + sw * vterm
691	>	vpair = vpair + vterm
692	>	epot = epot + sw*vterm
693	>
694	>	dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
695	>
696	>	dudx = dudx + dudr * xhat
697	>	dudy = dudy + dudr * yhat
698	>	dudz = dudz + dudr * zhat
699
469	–	!! this has a + sign in the () because the rij vector is
470	–	!! r_j - r_i and the charge-dipole potential takes the origin
471	–	!! as the point dipole, which is atom j in this case.
472	–
473	–	dudx = dudx + pref * sw * ri3 * ( ul_j(1) + 3.0d0*ct_j*xhat*sc2)
474	–	dudy = dudy + pref * sw * ri3 * ( ul_j(2) + 3.0d0*ct_j*yhat*sc2)
475	–	dudz = dudz + pref * sw * ri3 * ( ul_j(3) + 3.0d0*ct_j*zhat*sc2)
476	–
477	–	dudujx = dudujx - pref * sw * ri2 * xhat * scale
478	–	dudujy = dudujy - pref * sw * ri2 * yhat * scale
479	–	dudujz = dudujz - pref * sw * ri2 * zhat * scale
480	–
481	–	endif
482	–
483	–	endif
484	–
485	–	if (i_is_Dipole) then
486	–
487	–	if (j_is_Charge) then
488	–
489	–	if (i_is_SplitDipole) then
490	–	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
491	–	ri = 1.0_dp / BigR
492	–	scale = rij * ri
700		else
701	<	ri = riji
702	<	scale = 1.0_dp
703	<	endif
497	<
498	<	ri2 = ri * ri
499	<	ri3 = ri2 * ri
500	<	sc2 = scale * scale
701	>	vterm = pre11 * q_i * q_j * riji
702	>	vpair = vpair + vterm
703	>	epot = epot + sw*vterm
704
705	<	pref = pre12 * q_j * mu_i
706	<	vterm = pref * ct_i * ri2 * scale
707	<	vpair = vpair + vterm
708	<	epot = epot + sw * vterm
705	>	dudr  = - sw * vterm * riji
706	>
707	>	dudx = dudx + dudr * xhat
708	>	dudy = dudy + dudr * yhat
709	>	dudz = dudz + dudr * zhat
710
711	<	dudx = dudx + pref * sw * ri3 * ( ul_i(1) - 3.0d0 * ct_i * xhat*sc2)
508	<	dudy = dudy + pref * sw * ri3 * ( ul_i(2) - 3.0d0 * ct_i * yhat*sc2)
509	<	dudz = dudz + pref * sw * ri3 * ( ul_i(3) - 3.0d0 * ct_i * zhat*sc2)
711	>	endif
712
511	–	duduix = duduix + pref * sw * ri2 * xhat * scale
512	–	duduiy = duduiy + pref * sw * ri2 * yhat * scale
513	–	duduiz = duduiz + pref * sw * ri2 * zhat * scale
713		endif
714
715		if (j_is_Dipole) then
716
717	<	if (i_is_SplitDipole) then
718	<	if (j_is_SplitDipole) then
719	<	BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
720	<	else
721	<	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
722	<	endif
723	<	ri = 1.0_dp / BigR
724	<	scale = rij * ri
717	>	pref = pre12 * q_i * mu_j
718	>
719	>	!!$          if (summationMethod .eq. UNDAMPED_WOLF) then
720	>	!!$             ri2 = riji * riji
721	>	!!$             ri3 = ri2 * riji
722	>	!!$
723	>	!!$             pref = pre12 * q_i * mu_j
724	>	!!$             vterm = - pref * ct_j * (ri2 - rcuti2)
725	>	!!$             vpair = vpair + vterm
726	>	!!$             epot = epot + sw*vterm
727	>	!!$
728	>	!!$             !! this has a + sign in the () because the rij vector is
729	>	!!$             !! r_j - r_i and the charge-dipole potential takes the origin
730	>	!!$             !! as the point dipole, which is atom j in this case.
731	>	!!$
732	>	!!$             dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
733	>	!!$                  - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) )
734	>	!!$             dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
735	>	!!$                  - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) )
736	>	!!$             dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
737	>	!!$                  - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) )
738	>	!!$
739	>	!!$             duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
740	>	!!$             duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
741	>	!!$             duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
742	>	!!$
743	>	!!$          elseif (summationMethod .eq. REACTION_FIELD) then
744	>
745	>	if (summationMethod .eq. REACTION_FIELD) then
746	>	ri2 = riji * riji
747	>	ri3 = ri2 * riji
748	>
749	>	pref = pre12 * q_i * mu_j
750	>	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
751	>	vpair = vpair + vterm
752	>	epot = epot + sw*vterm
753	>
754	>	!! this has a + sign in the () because the rij vector is
755	>	!! r_j - r_i and the charge-dipole potential takes the origin
756	>	!! as the point dipole, which is atom j in this case.
757	>
758	>	dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - &
759	>	preRF2*uz_j(1) )
760	>	dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - &
761	>	preRF2*uz_j(2) )
762	>	dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - &
763	>	preRF2*uz_j(3) )
764	>	duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij )
765	>	duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij )
766	>	duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij )
767	>
768		else
769		if (j_is_SplitDipole) then
770		BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
771		ri = 1.0_dp / BigR
772	<	scale = rij * ri
773	<	else
772	>	scale = rij * ri
773	>	else
774		ri = riji
775		scale = 1.0_dp
776		endif
777	<	endif
777	>
778	>	ri2 = ri * ri
779	>	ri3 = ri2 * ri
780	>	sc2 = scale * scale
781
782	<	ct_ij = ul_i(1)*ul_j(1) + ul_i(2)*ul_j(2) + ul_i(3)*ul_j(3)
782	>	pref = pre12 * q_i * mu_j
783	>	vterm = - pref * ct_j * ri2 * scale
784	>	vpair = vpair + vterm
785	>	epot = epot + sw*vterm
786	>
787	>	!! this has a + sign in the () because the rij vector is
788	>	!! r_j - r_i and the charge-dipole potential takes the origin
789	>	!! as the point dipole, which is atom j in this case.
790	>
791	>	dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
792	>	dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
793	>	dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
794	>
795	>	duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale
796	>	duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale
797	>	duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale
798
799	<	ri2 = ri * ri
800	<	ri3 = ri2 * ri
799	>	endif
800	>	endif
801	>
802	>	if (j_is_Quadrupole) then
803	>	ri2 = riji * riji
804	>	ri3 = ri2 * riji
805		ri4 = ri2 * ri2
806	<	sc2 = scale * scale
806	>	cx2 = cx_j * cx_j
807	>	cy2 = cy_j * cy_j
808	>	cz2 = cz_j * cz_j
809
810	<	pref = pre22 * mu_i * mu_j
811	<	vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
812	<	vpair = vpair + vterm
813	<	epot = epot + sw * vterm
814	<
815	<	a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
816	<
817	<	dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*ul_j(1)-ct_j*ul_i(1))
818	<	dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*ul_j(2)-ct_j*ul_i(2))
819	<	dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*ul_j(3)-ct_j*ul_i(3))
820	<
821	<	duduix = duduix + pref*sw*ri3*(ul_j(1) - 3.0d0*ct_j*xhat*sc2)
822	<	duduiy = duduiy + pref*sw*ri3*(ul_j(2) - 3.0d0*ct_j*yhat*sc2)
823	<	duduiz = duduiz + pref*sw*ri3*(ul_j(3) - 3.0d0*ct_j*zhat*sc2)
824	<
825	<	dudujx = dudujx + pref*sw*ri3*(ul_i(1) - 3.0d0*ct_i*xhat*sc2)
826	<	dudujy = dudujy + pref*sw*ri3*(ul_i(2) - 3.0d0*ct_i*yhat*sc2)
827	<	dudujz = dudujz + pref*sw*ri3*(ul_i(3) - 3.0d0*ct_i*zhat*sc2)
810	>	!!$          if (summationMethod .eq. UNDAMPED_WOLF) then
811	>	!!$             pref =  pre14 * q_i / 3.0_dp
812	>	!!$             vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
813	>	!!$                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
814	>	!!$                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
815	>	!!$             vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
816	>	!!$                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
817	>	!!$                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
818	>	!!$             vpair = vpair + ( vterm1 - vterm2 )
819	>	!!$             epot = epot + sw*( vterm1 - vterm2 )
820	>	!!$
821	>	!!$             dudx = dudx - (5.0_dp * &
822	>	!!$                  (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( &
823	>	!!$                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - &
824	>	!!$                  qxx_j*2.0_dp*(xhat - rcuti*d(1))) + &
825	>	!!$                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - &
826	>	!!$                  qyy_j*2.0_dp*(xhat - rcuti*d(1))) + &
827	>	!!$                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - &
828	>	!!$                  qzz_j*2.0_dp*(xhat - rcuti*d(1))) )
829	>	!!$             dudy = dudy - (5.0_dp * &
830	>	!!$                  (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( &
831	>	!!$                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - &
832	>	!!$                  qxx_j*2.0_dp*(yhat - rcuti*d(2))) + &
833	>	!!$                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - &
834	>	!!$                  qyy_j*2.0_dp*(yhat - rcuti*d(2))) + &
835	>	!!$                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - &
836	>	!!$                  qzz_j*2.0_dp*(yhat - rcuti*d(2))) )
837	>	!!$             dudz = dudz - (5.0_dp * &
838	>	!!$                  (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( &
839	>	!!$                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - &
840	>	!!$                  qxx_j*2.0_dp*(zhat - rcuti*d(3))) + &
841	>	!!$                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - &
842	>	!!$                  qyy_j*2.0_dp*(zhat - rcuti*d(3))) + &
843	>	!!$                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - &
844	>	!!$                  qzz_j*2.0_dp*(zhat - rcuti*d(3))) )
845	>	!!$
846	>	!!$             dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -&
847	>	!!$                  rcuti4*(qxx_j*6.0_dp*cx_j*d(1)))
848	>	!!$             dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -&
849	>	!!$                  rcuti4*(qxx_j*6.0_dp*cx_j*d(2)))
850	>	!!$             dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -&
851	>	!!$                  rcuti4*(qxx_j*6.0_dp*cx_j*d(3)))
852	>	!!$
853	>	!!$             duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -&
854	>	!!$                  rcuti4*(qyy_j*6.0_dp*cx_j*d(1)))
855	>	!!$             duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -&
856	>	!!$                  rcuti4*(qyy_j*6.0_dp*cx_j*d(2)))
857	>	!!$             duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -&
858	>	!!$                  rcuti4*(qyy_j*6.0_dp*cx_j*d(3)))
859	>	!!$
860	>	!!$             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -&
861	>	!!$                  rcuti4*(qzz_j*6.0_dp*cx_j*d(1)))
862	>	!!$             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -&
863	>	!!$                  rcuti4*(qzz_j*6.0_dp*cx_j*d(2)))
864	>	!!$             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -&
865	>	!!$                  rcuti4*(qzz_j*6.0_dp*cx_j*d(3)))
866	>	!!$
867	>	!!$          else
868	>	pref =  pre14 * q_i / 3.0_dp
869	>	vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
870	>	qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
871	>	qzz_j * (3.0_dp*cz2 - 1.0_dp))
872	>	vpair = vpair + vterm
873	>	epot = epot + sw*vterm
874	>
875	>	dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
876	>	qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
877	>	qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
878	>	qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
879	>	dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( &
880	>	qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
881	>	qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
882	>	qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
883	>	dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( &
884	>	qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
885	>	qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
886	>	qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
887	>
888	>	dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
889	>	dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
890	>	dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
891	>
892	>	duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
893	>	duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
894	>	duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
895	>
896	>	duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
897	>	duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
898	>	duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
899	>
900	>	!!$          endif
901		endif
902	+	endif
903
904	+	if (i_is_Dipole) then
905	+
906	+	if (j_is_Charge) then
907	+
908	+	pref = pre12 * q_j * mu_i
909	+
910	+	!!$          if (summationMethod .eq. UNDAMPED_WOLF) then
911	+	!!$             ri2 = riji * riji
912	+	!!$             ri3 = ri2 * riji
913	+	!!$
914	+	!!$             pref = pre12 * q_j * mu_i
915	+	!!$             vterm = pref * ct_i * (ri2 - rcuti2)
916	+	!!$             vpair = vpair + vterm
917	+	!!$             epot = epot + sw*vterm
918	+	!!$
919	+	!!$             dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) &
920	+	!!$                  - rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) )
921	+	!!$             dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) &
922	+	!!$                  - rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) )
923	+	!!$             dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) &
924	+	!!$                  - rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) )
925	+	!!$
926	+	!!$             duduz_i(1) = duduz_i(1) + sw*pref*( ri2*xhat - d(1)*rcuti3 )
927	+	!!$             duduz_i(2) = duduz_i(2) + sw*pref*( ri2*yhat - d(2)*rcuti3 )
928	+	!!$             duduz_i(3) = duduz_i(3) + sw*pref*( ri2*zhat - d(3)*rcuti3 )
929	+	!!$
930	+	!!$          elseif (summationMethod .eq. REACTION_FIELD) then
931	+	if (summationMethod .eq. REACTION_FIELD) then
932	+	ri2 = riji * riji
933	+	ri3 = ri2 * riji
934	+
935	+	pref = pre12 * q_j * mu_i
936	+	vterm = pref * ct_i * ( ri2 - preRF2*rij )
937	+	vpair = vpair + vterm
938	+	epot = epot + sw*vterm
939	+
940	+	dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - &
941	+	preRF2*uz_i(1) )
942	+	dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - &
943	+	preRF2*uz_i(2) )
944	+	dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - &
945	+	preRF2*uz_i(3) )
946	+
947	+	duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij )
948	+	duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij )
949	+	duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij )
950	+
951	+	else
952	+	if (i_is_SplitDipole) then
953	+	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
954	+	ri = 1.0_dp / BigR
955	+	scale = rij * ri
956	+	else
957	+	ri = riji
958	+	scale = 1.0_dp
959	+	endif
960	+
961	+	ri2 = ri * ri
962	+	ri3 = ri2 * ri
963	+	sc2 = scale * scale
964	+
965	+	pref = pre12 * q_j * mu_i
966	+	vterm = pref * ct_i * ri2 * scale
967	+	vpair = vpair + vterm
968	+	epot = epot + sw*vterm
969	+
970	+	dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
971	+	dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
972	+	dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
973	+
974	+	duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale
975	+	duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale
976	+	duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale
977	+	endif
978	+	endif
979	+
980	+	if (j_is_Dipole) then
981	+
982	+	!!$          if (summationMethod .eq. UNDAMPED_WOLF) then
983	+	!!$             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
984	+	!!$
985	+	!!$             ri2 = riji * riji
986	+	!!$             ri3 = ri2 * riji
987	+	!!$             ri4 = ri2 * ri2
988	+	!!$
989	+	!!$             pref = pre22 * mu_i * mu_j
990	+	!!$             vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j)
991	+	!!$             vpair = vpair + vterm
992	+	!!$             epot = epot + sw*vterm
993	+	!!$
994	+	!!$             a1 = 5.0d0 * ct_i * ct_j - ct_ij
995	+	!!$
996	+	!!$             dudx = dudx + sw*pref*3.0d0*( &
997	+	!!$                  ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) &
998	+	!!$                  - rcuti4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) )
999	+	!!$             dudy = dudy + sw*pref*3.0d0*( &
1000	+	!!$                  ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) &
1001	+	!!$                  - rcuti4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) )
1002	+	!!$             dudz = dudz + sw*pref*3.0d0*( &
1003	+	!!$                  ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) &
1004	+	!!$                  - rcuti4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) )
1005	+	!!$
1006	+	!!$             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1007	+	!!$                  - rcuti3*(uz_j(1) - 3.0d0*ct_j*xhat))
1008	+	!!$             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1009	+	!!$                  - rcuti3*(uz_j(2) - 3.0d0*ct_j*yhat))
1010	+	!!$             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1011	+	!!$                  - rcuti3*(uz_j(3) - 3.0d0*ct_j*zhat))
1012	+	!!$             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1013	+	!!$                  - rcuti3*(uz_i(1) - 3.0d0*ct_i*xhat))
1014	+	!!$             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1015	+	!!$                  - rcuti3*(uz_i(2) - 3.0d0*ct_i*yhat))
1016	+	!!$             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1017	+	!!$                  - rcuti3*(uz_i(3) - 3.0d0*ct_i*zhat))
1018	+	!!$
1019	+	!!$          elseif (summationMethod .eq. REACTION_FIELD) then
1020	+	if (summationMethod .eq. REACTION_FIELD) then
1021	+	ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
1022	+
1023	+	ri2 = riji * riji
1024	+	ri3 = ri2 * riji
1025	+	ri4 = ri2 * ri2
1026	+
1027	+	pref = pre22 * mu_i * mu_j
1028	+
1029	+	vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - &
1030	+	preRF2*ct_ij )
1031	+	vpair = vpair + vterm
1032	+	epot = epot + sw*vterm
1033	+
1034	+	a1 = 5.0d0 * ct_i * ct_j - ct_ij
1035	+
1036	+	dudx = dudx + sw*pref*3.0d0*ri4 &
1037	+	* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1038	+	dudy = dudy + sw*pref*3.0d0*ri4 &
1039	+	* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1040	+	dudz = dudz + sw*pref*3.0d0*ri4 &
1041	+	* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1042	+
1043	+	duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1044	+	- preRF2*uz_j(1))
1045	+	duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1046	+	- preRF2*uz_j(2))
1047	+	duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1048	+	- preRF2*uz_j(3))
1049	+	duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1050	+	- preRF2*uz_i(1))
1051	+	duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1052	+	- preRF2*uz_i(2))
1053	+	duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1054	+	- preRF2*uz_i(3))
1055	+
1056	+	else
1057	+	if (i_is_SplitDipole) then
1058	+	if (j_is_SplitDipole) then
1059	+	BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
1060	+	else
1061	+	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
1062	+	endif
1063	+	ri = 1.0_dp / BigR
1064	+	scale = rij * ri
1065	+	else
1066	+	if (j_is_SplitDipole) then
1067	+	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
1068	+	ri = 1.0_dp / BigR
1069	+	scale = rij * ri
1070	+	else
1071	+	ri = riji
1072	+	scale = 1.0_dp
1073	+	endif
1074	+	endif
1075	+
1076	+	ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
1077	+
1078	+	ri2 = ri * ri
1079	+	ri3 = ri2 * ri
1080	+	ri4 = ri2 * ri2
1081	+	sc2 = scale * scale
1082	+
1083	+	pref = pre22 * mu_i * mu_j
1084	+	vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
1085	+	vpair = vpair + vterm
1086	+	epot = epot + sw*vterm
1087	+
1088	+	a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
1089	+
1090	+	dudx = dudx + sw*pref*3.0d0*ri4*scale &
1091	+	*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1092	+	dudy = dudy + sw*pref*3.0d0*ri4*scale &
1093	+	*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1094	+	dudz = dudz + sw*pref*3.0d0*ri4*scale &
1095	+	*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1096	+
1097	+	duduz_i(1) = duduz_i(1) + sw*pref*ri3 &
1098	+	*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
1099	+	duduz_i(2) = duduz_i(2) + sw*pref*ri3 &
1100	+	*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
1101	+	duduz_i(3) = duduz_i(3) + sw*pref*ri3 &
1102	+	*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
1103	+
1104	+	duduz_j(1) = duduz_j(1) + sw*pref*ri3 &
1105	+	*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1106	+	duduz_j(2) = duduz_j(2) + sw*pref*ri3 &
1107	+	*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
1108	+	duduz_j(3) = duduz_j(3) + sw*pref*ri3 &
1109	+	*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
1110	+	endif
1111	+	endif
1112		endif
1113	<
1113	>
1114	>	if (i_is_Quadrupole) then
1115	>	if (j_is_Charge) then
1116	>
1117	>	ri2 = riji * riji
1118	>	ri3 = ri2 * riji
1119	>	ri4 = ri2 * ri2
1120	>	cx2 = cx_i * cx_i
1121	>	cy2 = cy_i * cy_i
1122	>	cz2 = cz_i * cz_i
1123	>
1124	>	!!$          if (summationMethod .eq. UNDAMPED_WOLF) then
1125	>	!!$             pref = pre14 * q_j / 3.0_dp
1126	>	!!$             vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1127	>	!!$                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1128	>	!!$                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1129	>	!!$             vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1130	>	!!$                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1131	>	!!$                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1132	>	!!$             vpair = vpair + ( vterm1 - vterm2 )
1133	>	!!$             epot = epot + sw*( vterm1 - vterm2 )
1134	>	!!$
1135	>	!!$             dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +&
1136	>	!!$                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
1137	>	!!$                  qxx_i*2.0_dp*(xhat - rcuti*d(1))) + &
1138	>	!!$                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - &
1139	>	!!$                  qyy_i*2.0_dp*(xhat - rcuti*d(1))) + &
1140	>	!!$                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - &
1141	>	!!$                  qzz_i*2.0_dp*(xhat - rcuti*d(1))) )
1142	>	!!$             dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +&
1143	>	!!$                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
1144	>	!!$                  qxx_i*2.0_dp*(yhat - rcuti*d(2))) + &
1145	>	!!$                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - &
1146	>	!!$                  qyy_i*2.0_dp*(yhat - rcuti*d(2))) + &
1147	>	!!$                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - &
1148	>	!!$                  qzz_i*2.0_dp*(yhat - rcuti*d(2))) )
1149	>	!!$             dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +&
1150	>	!!$                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
1151	>	!!$                  qxx_i*2.0_dp*(zhat - rcuti*d(3))) + &
1152	>	!!$                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - &
1153	>	!!$                  qyy_i*2.0_dp*(zhat - rcuti*d(3))) + &
1154	>	!!$                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - &
1155	>	!!$                  qzz_i*2.0_dp*(zhat - rcuti*d(3))) )
1156	>	!!$
1157	>	!!$             dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -&
1158	>	!!$                  rcuti4*(qxx_i*6.0_dp*cx_i*d(1)))
1159	>	!!$             dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -&
1160	>	!!$                  rcuti4*(qxx_i*6.0_dp*cx_i*d(2)))
1161	>	!!$             dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -&
1162	>	!!$                  rcuti4*(qxx_i*6.0_dp*cx_i*d(3)))
1163	>	!!$
1164	>	!!$             duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -&
1165	>	!!$                  rcuti4*(qyy_i*6.0_dp*cx_i*d(1)))
1166	>	!!$             duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -&
1167	>	!!$                  rcuti4*(qyy_i*6.0_dp*cx_i*d(2)))
1168	>	!!$             duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -&
1169	>	!!$                  rcuti4*(qyy_i*6.0_dp*cx_i*d(3)))
1170	>	!!$
1171	>	!!$             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -&
1172	>	!!$                  rcuti4*(qzz_i*6.0_dp*cx_i*d(1)))
1173	>	!!$             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -&
1174	>	!!$                  rcuti4*(qzz_i*6.0_dp*cx_i*d(2)))
1175	>	!!$             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -&
1176	>	!!$                  rcuti4*(qzz_i*6.0_dp*cx_i*d(3)))
1177	>	!!$
1178	>	!!$          else
1179	>	pref = pre14 * q_j / 3.0_dp
1180	>	vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1181	>	qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1182	>	qzz_i * (3.0_dp*cz2 - 1.0_dp))
1183	>	vpair = vpair + vterm
1184	>	epot = epot + sw*vterm
1185	>
1186	>	dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
1187	>	qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1188	>	qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1189	>	qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1190	>	dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
1191	>	qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1192	>	qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1193	>	qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1194	>	dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
1195	>	qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1196	>	qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1197	>	qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1198	>
1199	>	dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
1200	>	dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
1201	>	dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1202	>
1203	>	duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1204	>	duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1205	>	duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1206	>
1207	>	duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1208	>	duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1209	>	duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1210	>	!!$          endif
1211	>	endif
1212	>	endif
1213	>
1214	>
1215		if (do_pot) then
1216		#ifdef IS_MPI
1217	<	pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
1218	<	pot_col(atom2) = pot_col(atom2) + 0.5d0*epot
1217	>	pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot
1218	>	pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot
1219		#else
1220		pot = pot + epot
1221		#endif
1222		endif
1223	<
1223	>
1224		#ifdef IS_MPI
1225		f_Row(1,atom1) = f_Row(1,atom1) + dudx
1226		f_Row(2,atom1) = f_Row(2,atom1) + dudy
1227		f_Row(3,atom1) = f_Row(3,atom1) + dudz
1228	<
1228	>
1229		f_Col(1,atom2) = f_Col(1,atom2) - dudx
1230		f_Col(2,atom2) = f_Col(2,atom2) - dudy
1231		f_Col(3,atom2) = f_Col(3,atom2) - dudz
1232	<
1232	>
1233		if (i_is_Dipole .or. i_is_Quadrupole) then
1234	<	t_Row(1,atom1) = t_Row(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1235	<	t_Row(2,atom1) = t_Row(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1236	<	t_Row(3,atom1) = t_Row(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1234	>	t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1235	>	t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1236	>	t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1237		endif
1238	+	if (i_is_Quadrupole) then
1239	+	t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1240	+	t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1241	+	t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1242
1243	+	t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1244	+	t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1245	+	t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1246	+	endif
1247	+
1248		if (j_is_Dipole .or. j_is_Quadrupole) then
1249	<	t_Col(1,atom2) = t_Col(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1250	<	t_Col(2,atom2) = t_Col(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1251	<	t_Col(3,atom2) = t_Col(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1249	>	t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1250	>	t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1251	>	t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1252		endif
1253	+	if (j_is_Quadrupole) then
1254	+	t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1255	+	t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1256	+	t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1257
1258	+	t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1259	+	t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1260	+	t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1261	+	endif
1262	+
1263		#else
1264		f(1,atom1) = f(1,atom1) + dudx
1265		f(2,atom1) = f(2,atom1) + dudy
1266		f(3,atom1) = f(3,atom1) + dudz
1267	<
1267	>
1268		f(1,atom2) = f(1,atom2) - dudx
1269		f(2,atom2) = f(2,atom2) - dudy
1270		f(3,atom2) = f(3,atom2) - dudz
1271	<
1271	>
1272		if (i_is_Dipole .or. i_is_Quadrupole) then
1273	<	t(1,atom1) = t(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1274	<	t(2,atom1) = t(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1275	<	t(3,atom1) = t(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1273	>	t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1274	>	t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1275	>	t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1276		endif
1277	<
1277	>	if (i_is_Quadrupole) then
1278	>	t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1279	>	t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1280	>	t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1281	>
1282	>	t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1283	>	t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1284	>	t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1285	>	endif
1286	>
1287		if (j_is_Dipole .or. j_is_Quadrupole) then
1288	<	t(1,atom2) = t(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1289	<	t(2,atom2) = t(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1290	<	t(3,atom2) = t(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1288	>	t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1289	>	t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1290	>	t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1291		endif
1292	+	if (j_is_Quadrupole) then
1293	+	t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1294	+	t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1295	+	t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1296	+
1297	+	t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1298	+	t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1299	+	t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1300	+	endif
1301	+
1302		#endif
1303	<
1303	>
1304		#ifdef IS_MPI
1305		id1 = AtomRowToGlobal(atom1)
1306		id2 = AtomColToGlobal(atom2)
#	Line 624 | Line 1310 | contains
1310		#endif
1311
1312		if (molMembershipList(id1) .ne. molMembershipList(id2)) then
1313	<
1313	>
1314		fpair(1) = fpair(1) + dudx
1315		fpair(2) = fpair(2) + dudy
1316		fpair(3) = fpair(3) + dudz
#	Line 633 | Line 1319 | contains
1319
1320		return
1321		end subroutine doElectrostaticPair
1322	<
1322	>
1323	>	subroutine destroyElectrostaticTypes()
1324	>
1325	>	if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1326	>
1327	>	end subroutine destroyElectrostaticTypes
1328	>
1329	>	subroutine self_self(atom1, eFrame, mypot, t, do_pot)
1330	>	logical, intent(in) :: do_pot
1331	>	integer, intent(in) :: atom1
1332	>	integer :: atid1
1333	>	real(kind=dp), dimension(9,nLocal) :: eFrame
1334	>	real(kind=dp), dimension(3,nLocal) :: t
1335	>	real(kind=dp) :: mu1, c1
1336	>	real(kind=dp) :: preVal, epot, mypot
1337	>	real(kind=dp) :: eix, eiy, eiz
1338	>
1339	>	! this is a local only array, so we use the local atom type id's:
1340	>	atid1 = atid(atom1)
1341	>
1342	>	if (.not.summationMethodChecked) then
1343	>	call checkSummationMethod()
1344	>	endif
1345	>
1346	>	if (summationMethod .eq. REACTION_FIELD) then
1347	>	if (ElectrostaticMap(atid1)%is_Dipole) then
1348	>	mu1 = getDipoleMoment(atid1)
1349	>
1350	>	preVal = pre22 * preRF2 * mu1*mu1
1351	>	mypot = mypot - 0.5d0*preVal
1352	>
1353	>	! The self-correction term adds into the reaction field vector
1354	>
1355	>	eix = preVal * eFrame(3,atom1)
1356	>	eiy = preVal * eFrame(6,atom1)
1357	>	eiz = preVal * eFrame(9,atom1)
1358	>
1359	>	! once again, this is self-self, so only the local arrays are needed
1360	>	! even for MPI jobs:
1361	>
1362	>	t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1363	>	eFrame(9,atom1)*eiy
1364	>	t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1365	>	eFrame(3,atom1)*eiz
1366	>	t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1367	>	eFrame(6,atom1)*eix
1368	>
1369	>	endif
1370	>
1371	>	elseif (summationMethod .eq. SHIFTED_FORCE) then
1372	>	if (ElectrostaticMap(atid1)%is_Charge) then
1373	>	c1 = getCharge(atid1)
1374	>
1375	>	if (screeningMethod .eq. DAMPED) then
1376	>	mypot = mypot - (f0c * rcuti * 0.5_dp + &
1377	>	dampingAlpha*invRootPi) * c1 * c1
1378	>
1379	>	else
1380	>	mypot = mypot - (rcuti * 0.5_dp * c1 * c1)
1381	>
1382	>	endif
1383	>	endif
1384	>	endif
1385	>
1386	>	return
1387	>	end subroutine self_self
1388	>
1389	>	subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, &
1390	>	f, t, do_pot)
1391	>	logical, intent(in) :: do_pot
1392	>	integer, intent(in) :: atom1
1393	>	integer, intent(in) :: atom2
1394	>	logical :: i_is_Charge, j_is_Charge
1395	>	logical :: i_is_Dipole, j_is_Dipole
1396	>	integer :: atid1
1397	>	integer :: atid2
1398	>	real(kind=dp), intent(in) :: rij
1399	>	real(kind=dp), intent(in) :: sw
1400	>	real(kind=dp), intent(in), dimension(3) :: d
1401	>	real(kind=dp), intent(inout) :: vpair
1402	>	real(kind=dp), dimension(9,nLocal) :: eFrame
1403	>	real(kind=dp), dimension(3,nLocal) :: f
1404	>	real(kind=dp), dimension(3,nLocal) :: t
1405	>	real (kind = dp), dimension(3) :: duduz_i
1406	>	real (kind = dp), dimension(3) :: duduz_j
1407	>	real (kind = dp), dimension(3) :: uz_i
1408	>	real (kind = dp), dimension(3) :: uz_j
1409	>	real(kind=dp) :: q_i, q_j, mu_i, mu_j
1410	>	real(kind=dp) :: xhat, yhat, zhat
1411	>	real(kind=dp) :: ct_i, ct_j
1412	>	real(kind=dp) :: ri2, ri3, riji, vterm
1413	>	real(kind=dp) :: pref, preVal, rfVal, myPot
1414	>	real(kind=dp) :: dudx, dudy, dudz, dudr
1415	>
1416	>	if (.not.summationMethodChecked) then
1417	>	call checkSummationMethod()
1418	>	endif
1419	>
1420	>	dudx = 0.0d0
1421	>	dudy = 0.0d0
1422	>	dudz = 0.0d0
1423	>
1424	>	riji = 1.0d0/rij
1425	>
1426	>	xhat = d(1) * riji
1427	>	yhat = d(2) * riji
1428	>	zhat = d(3) * riji
1429	>
1430	>	! this is a local only array, so we use the local atom type id's:
1431	>	atid1 = atid(atom1)
1432	>	atid2 = atid(atom2)
1433	>	i_is_Charge = ElectrostaticMap(atid1)%is_Charge
1434	>	j_is_Charge = ElectrostaticMap(atid2)%is_Charge
1435	>	i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
1436	>	j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole
1437	>
1438	>	if (i_is_Charge.and.j_is_Charge) then
1439	>	q_i = ElectrostaticMap(atid1)%charge
1440	>	q_j = ElectrostaticMap(atid2)%charge
1441	>
1442	>	preVal = pre11 * q_i * q_j
1443	>	rfVal = preRF*rij*rij
1444	>	vterm = preVal * rfVal
1445	>
1446	>	myPot = myPot + sw*vterm
1447	>
1448	>	dudr  = sw*preVal * 2.0d0*rfVal*riji
1449	>
1450	>	dudx = dudx + dudr * xhat
1451	>	dudy = dudy + dudr * yhat
1452	>	dudz = dudz + dudr * zhat
1453	>
1454	>	elseif (i_is_Charge.and.j_is_Dipole) then
1455	>	q_i = ElectrostaticMap(atid1)%charge
1456	>	mu_j = ElectrostaticMap(atid2)%dipole_moment
1457	>	uz_j(1) = eFrame(3,atom2)
1458	>	uz_j(2) = eFrame(6,atom2)
1459	>	uz_j(3) = eFrame(9,atom2)
1460	>	ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
1461	>
1462	>	ri2 = riji * riji
1463	>	ri3 = ri2 * riji
1464	>
1465	>	pref = pre12 * q_i * mu_j
1466	>	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
1467	>	myPot = myPot + sw*vterm
1468	>
1469	>	dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1470	>	- preRF2*uz_j(1) )
1471	>	dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1472	>	- preRF2*uz_j(2) )
1473	>	dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1474	>	- preRF2*uz_j(3) )
1475	>
1476	>	duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
1477	>	duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij )
1478	>	duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij )
1479	>
1480	>	elseif (i_is_Dipole.and.j_is_Charge) then
1481	>	mu_i = ElectrostaticMap(atid1)%dipole_moment
1482	>	q_j = ElectrostaticMap(atid2)%charge
1483	>	uz_i(1) = eFrame(3,atom1)
1484	>	uz_i(2) = eFrame(6,atom1)
1485	>	uz_i(3) = eFrame(9,atom1)
1486	>	ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
1487	>
1488	>	ri2 = riji * riji
1489	>	ri3 = ri2 * riji
1490	>
1491	>	pref = pre12 * q_j * mu_i
1492	>	vterm = pref * ct_i * ( ri2 - preRF2*rij )
1493	>	myPot = myPot + sw*vterm
1494	>
1495	>	dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1496	>	- preRF2*uz_i(1) )
1497	>	dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1498	>	- preRF2*uz_i(2) )
1499	>	dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1500	>	- preRF2*uz_i(3) )
1501	>
1502	>	duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )
1503	>	duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij )
1504	>	duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij )
1505	>
1506	>	endif
1507	>
1508	>
1509	>	! accumulate the forces and torques resulting from the self term
1510	>	f(1,atom1) = f(1,atom1) + dudx
1511	>	f(2,atom1) = f(2,atom1) + dudy
1512	>	f(3,atom1) = f(3,atom1) + dudz
1513	>
1514	>	f(1,atom2) = f(1,atom2) - dudx
1515	>	f(2,atom2) = f(2,atom2) - dudy
1516	>	f(3,atom2) = f(3,atom2) - dudz
1517	>
1518	>	if (i_is_Dipole) then
1519	>	t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1520	>	t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1521	>	t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1522	>	elseif (j_is_Dipole) then
1523	>	t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1524	>	t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1525	>	t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1526	>	endif
1527	>
1528	>	return
1529	>	end subroutine rf_self_excludes
1530	>
1531		end module electrostatic_module

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