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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 2399 by chrisfen, Wed Oct 26 23:31:40 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	+
62	+
63		!! these prefactors convert the multipole interactions into kcal / mol
64		!! all were computed assuming distances are measured in angstroms
65		!! Charge-Charge, assuming charges are measured in electrons
#	Line 68 | Line 74 | module electrostatic_module
74		!! This unit is also known affectionately as an esu centi-barn.
75		real(kind=dp), parameter :: pre14 = 69.13373_dp
76
77	+	!! variables to handle different summation methods for long-range electrostatics:
78	+	integer, save :: summationMethod = NONE
79	+	logical, save :: summationMethodChecked = .false.
80	+	real(kind=DP), save :: defaultCutoff = 0.0_DP
81	+	real(kind=DP), save :: defaultCutoff2 = 0.0_DP
82	+	logical, save :: haveDefaultCutoff = .false.
83	+	real(kind=DP), save :: dampingAlpha = 0.0_DP
84	+	logical, save :: haveDampingAlpha = .false.
85	+	real(kind=DP), save :: dielectric = 1.0_DP
86	+	logical, save :: haveDielectric = .false.
87	+	real(kind=DP), save :: constERFC = 0.0_DP
88	+	real(kind=DP), save :: constEXP = 0.0_DP
89	+	logical, save :: haveDWAconstants = .false.
90	+	real(kind=dp), save :: rcuti = 0.0_DP
91	+	real(kind=dp), save :: rcuti2 = 0.0_DP
92	+	real(kind=dp), save :: rcuti3 = 0.0_DP
93	+	real(kind=dp), save :: rcuti4 = 0.0_DP
94	+	real(kind=dp), save :: alphaPi = 0.0_DP
95	+	real(kind=dp), save :: invRootPi = 0.0_DP
96	+	real(kind=dp), save :: rrf = 1.0_DP
97	+	real(kind=dp), save :: rt = 1.0_DP
98	+	real(kind=dp), save :: rrfsq = 1.0_DP
99	+	real(kind=dp), save :: preRF = 0.0_DP
100	+	real(kind=dp), save :: preRF2 = 0.0_DP
101	+	logical, save :: preRFCalculated = .false.
102	+
103	+	#ifdef __IFC
104	+	! error function for ifc version > 7.
105	+	double precision, external :: derfc
106	+	#endif
107	+
108	+	public :: setElectrostaticSummationMethod
109	+	public :: setElectrostaticCutoffRadius
110	+	public :: setDampedWolfAlpha
111	+	public :: setReactionFieldDielectric
112	+	public :: setReactionFieldPrefactor
113		public :: newElectrostaticType
114		public :: setCharge
115		public :: setDipoleMoment
#	Line 76 | Line 118 | module electrostatic_module
118		public :: doElectrostaticPair
119		public :: getCharge
120		public :: getDipoleMoment
121	+	public :: destroyElectrostaticTypes
122	+	public :: rf_self_self
123	+	public :: rf_self_excludes
124
125		type :: Electrostatic
126		integer :: c_ident
#	Line 83 | Line 128 | module electrostatic_module
128		logical :: is_Dipole = .false.
129		logical :: is_SplitDipole = .false.
130		logical :: is_Quadrupole = .false.
131	+	logical :: is_Tap = .false.
132		real(kind=DP) :: charge = 0.0_DP
133		real(kind=DP) :: dipole_moment = 0.0_DP
134		real(kind=DP) :: split_dipole_distance = 0.0_DP
#	Line 93 | Line 139 | contains
139
140		contains
141
142	+	subroutine setElectrostaticSummationMethod(the_ESM)
143	+	integer, intent(in) :: the_ESM
144	+
145	+	if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then
146	+	call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method")
147	+	endif
148	+
149	+	summationMethod = the_ESM
150	+
151	+	end subroutine setElectrostaticSummationMethod
152	+
153	+	subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw)
154	+	real(kind=dp), intent(in) :: thisRcut
155	+	real(kind=dp), intent(in) :: thisRsw
156	+	defaultCutoff = thisRcut
157	+	rrf = defaultCutoff
158	+	rt = thisRsw
159	+	haveDefaultCutoff = .true.
160	+	end subroutine setElectrostaticCutoffRadius
161	+
162	+	subroutine setDampedWolfAlpha(thisAlpha)
163	+	real(kind=dp), intent(in) :: thisAlpha
164	+	dampingAlpha = thisAlpha
165	+	haveDampingAlpha = .true.
166	+	end subroutine setDampedWolfAlpha
167	+
168	+	subroutine setReactionFieldDielectric(thisDielectric)
169	+	real(kind=dp), intent(in) :: thisDielectric
170	+	dielectric = thisDielectric
171	+	haveDielectric = .true.
172	+	end subroutine setReactionFieldDielectric
173	+
174	+	subroutine setReactionFieldPrefactor
175	+	if (haveDefaultCutoff .and. haveDielectric) then
176	+	defaultCutoff2 = defaultCutoff*defaultCutoff
177	+	preRF = (dielectric-1.0d0) / &
178	+	((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff)
179	+	preRF2 = 2.0d0*preRF
180	+	preRFCalculated = .true.
181	+	else if (.not.haveDefaultCutoff) then
182	+	call handleError("setReactionFieldPrefactor", "Default cutoff not set")
183	+	else
184	+	call handleError("setReactionFieldPrefactor", "Dielectric not set")
185	+	endif
186	+	end subroutine setReactionFieldPrefactor
187	+
188		subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
189	<	is_SplitDipole, is_Quadrupole, status)
190	<
189	>	is_SplitDipole, is_Quadrupole, is_Tap, status)
190	>
191		integer, intent(in) :: c_ident
192		logical, intent(in) :: is_Charge
193		logical, intent(in) :: is_Dipole
194		logical, intent(in) :: is_SplitDipole
195		logical, intent(in) :: is_Quadrupole
196	+	logical, intent(in) :: is_Tap
197		integer, intent(out) :: status
198		integer :: nAtypes, myATID, i, j
199
200		status = 0
201		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
202	<
202	>
203		!! Be simple-minded and assume that we need an ElectrostaticMap that
204		!! is the same size as the total number of atom types
205
206		if (.not.allocated(ElectrostaticMap)) then
207	<
207	>
208		nAtypes = getSize(atypes)
209	<
209	>
210		if (nAtypes == 0) then
211		status = -1
212		return
213		end if
214	<
214	>
215		if (.not. allocated(ElectrostaticMap)) then
216		allocate(ElectrostaticMap(nAtypes))
217		endif
218	<
218	>
219		end if
220
221		if (myATID .gt. size(ElectrostaticMap)) then
222		status = -1
223		return
224		endif
225	<
225	>
226		! set the values for ElectrostaticMap for this atom type:
227
228		ElectrostaticMap(myATID)%c_ident = c_ident
#	Line 137 | Line 230 | contains
230		ElectrostaticMap(myATID)%is_Dipole = is_Dipole
231		ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole
232		ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole
233	<
233	>	ElectrostaticMap(myATID)%is_Tap = is_Tap
234	>
235		end subroutine newElectrostaticType
236
237		subroutine setCharge(c_ident, charge, status)
#	Line 165 | Line 259 | contains
259		call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!")
260		status = -1
261		return
262	<	endif
262	>	endif
263
264		ElectrostaticMap(myATID)%charge = charge
265		end subroutine setCharge
#	Line 256 | Line 350 | contains
350		status = -1
351		return
352		endif
353	<
353	>
354		do i = 1, 3
355	<	ElectrostaticMap(myATID)%quadrupole_moments(i) = &
356	<	quadrupole_moments(i)
357	<	enddo
355	>	ElectrostaticMap(myATID)%quadrupole_moments(i) = &
356	>	quadrupole_moments(i)
357	>	enddo
358
359		end subroutine setQuadrupoleMoments
360
361	<
361	>
362		function getCharge(atid) result (c)
363		integer, intent(in) :: atid
364		integer :: localError
365		real(kind=dp) :: c
366	<
366	>
367		if (.not.allocated(ElectrostaticMap)) then
368		call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!")
369		return
370		end if
371	<
371	>
372		if (.not.ElectrostaticMap(atid)%is_Charge) then
373		call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!")
374		return
375		endif
376	<
376	>
377		c = ElectrostaticMap(atid)%charge
378		end function getCharge
379
#	Line 287 | Line 381 | contains
381		integer, intent(in) :: atid
382		integer :: localError
383		real(kind=dp) :: dm
384	<
384	>
385		if (.not.allocated(ElectrostaticMap)) then
386		call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!")
387		return
388		end if
389	<
389	>
390		if (.not.ElectrostaticMap(atid)%is_Dipole) then
391		call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!")
392		return
393		endif
394	<
394	>
395		dm = ElectrostaticMap(atid)%dipole_moment
396		end function getDipoleMoment
397
398	+	subroutine checkSummationMethod()
399	+
400	+	if (.not.haveDefaultCutoff) then
401	+	call handleError("checkSummationMethod", "no Default Cutoff set!")
402	+	endif
403	+
404	+	rcuti = 1.0d0 / defaultCutoff
405	+	rcuti2 = rcuti*rcuti
406	+	rcuti3 = rcuti2*rcuti
407	+	rcuti4 = rcuti2*rcuti2
408	+
409	+	if (summationMethod .eq. DAMPED_WOLF) then
410	+	if (.not.haveDWAconstants) then
411	+
412	+	if (.not.haveDampingAlpha) then
413	+	call handleError("checkSummationMethod", "no Damping Alpha set!")
414	+	endif
415	+
416	+	if (.not.haveDefaultCutoff) then
417	+	call handleError("checkSummationMethod", "no Default Cutoff set!")
418	+	endif
419	+
420	+	constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff)
421	+	constERFC = derfc(dampingAlpha*defaultCutoff)
422	+	invRootPi = 0.56418958354775628695d0
423	+	alphaPi = 2*dampingAlpha*invRootPi
424	+
425	+	haveDWAconstants = .true.
426	+	endif
427	+	endif
428	+
429	+	if (summationMethod .eq. REACTION_FIELD) then
430	+	if (.not.haveDielectric) then
431	+	call handleError("checkSummationMethod", "no reaction field Dielectric set!")
432	+	endif
433	+	endif
434	+
435	+	summationMethodChecked = .true.
436	+	end subroutine checkSummationMethod
437	+
438	+
439	+
440		subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
441	<	vpair, fpair, pot, eFrame, f, t, do_pot)
442	<
443	<	logical, intent(in) :: do_pot
444	<
441	>	vpair, fpair, pot, eFrame, f, t, do_pot, indirect_only)
442	>
443	>	logical, intent(in) :: do_pot, indirect_only
444	>
445		integer, intent(in) :: atom1, atom2
446		integer :: localError
447
#	Line 318 | Line 454 | contains
454		real( kind = dp ), dimension(9,nLocal) :: eFrame
455		real( kind = dp ), dimension(3,nLocal) :: f
456		real( kind = dp ), dimension(3,nLocal) :: t
321	–
322	–	real (kind = dp), dimension(3) :: ul_i
323	–	real (kind = dp), dimension(3) :: ul_j
457
458	+	real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
459	+	real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j
460	+	real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i
461	+	real (kind = dp), dimension(3) :: dudux_j, duduy_j, duduz_j
462	+
463		logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole
464		logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole
465	+	logical :: i_is_Tap, j_is_Tap
466		integer :: me1, me2, id1, id2
467		real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j
468	+	real (kind=dp) :: qxx_i, qyy_i, qzz_i
469	+	real (kind=dp) :: qxx_j, qyy_j, qzz_j
470	+	real (kind=dp) :: cx_i, cy_i, cz_i
471	+	real (kind=dp) :: cx_j, cy_j, cz_j
472	+	real (kind=dp) :: cx2, cy2, cz2
473		real (kind=dp) :: ct_i, ct_j, ct_ij, a1
474		real (kind=dp) :: riji, ri, ri2, ri3, ri4
475	<	real (kind=dp) :: pref, vterm, epot, dudr
475	>	real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
476		real (kind=dp) :: xhat, yhat, zhat
477		real (kind=dp) :: dudx, dudy, dudz
334	–	real (kind=dp) :: drdxj, drdyj, drdzj
335	–	real (kind=dp) :: duduix, duduiy, duduiz, dudujx, dudujy, dudujz
478		real (kind=dp) :: scale, sc2, bigR
479	+	real (kind=dp) :: varERFC, varEXP
480	+	real (kind=dp) :: limScale
481	+	real (kind=dp) :: preVal, rfVal
482
483		if (.not.allocated(ElectrostaticMap)) then
484		call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
485		return
486		end if
487
488	+	if (.not.summationMethodChecked) then
489	+	call checkSummationMethod()
490	+	endif
491	+
492	+	if (.not.preRFCalculated) then
493	+	call setReactionFieldPrefactor()
494	+	endif
495	+
496		#ifdef IS_MPI
497		me1 = atid_Row(atom1)
498		me2 = atid_Col(atom2)
#	Line 351 | Line 504 | contains
504		!! some variables we'll need independent of electrostatic type:
505
506		riji = 1.0d0 / rij
507	<
507	>
508		xhat = d(1) * riji
509		yhat = d(2) * riji
510		zhat = d(3) * riji
511
359	–	drdxj = xhat
360	–	drdyj = yhat
361	–	drdzj = zhat
362	–
512		!! logicals
364	–
513		i_is_Charge = ElectrostaticMap(me1)%is_Charge
514		i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
515		i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole
516		i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole
517	+	i_is_Tap = ElectrostaticMap(me1)%is_Tap
518
519		j_is_Charge = ElectrostaticMap(me2)%is_Charge
520		j_is_Dipole = ElectrostaticMap(me2)%is_Dipole
521		j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole
522		j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole
523	+	j_is_Tap = ElectrostaticMap(me2)%is_Tap
524
525		if (i_is_Charge) then
526		q_i = ElectrostaticMap(me1)%charge
527		endif
528	<
528	>
529		if (i_is_Dipole) then
530		mu_i = ElectrostaticMap(me1)%dipole_moment
531		#ifdef IS_MPI
532	<	ul_i(1) = eFrame_Row(3,atom1)
533	<	ul_i(2) = eFrame_Row(6,atom1)
534	<	ul_i(3) = eFrame_Row(9,atom1)
532	>	uz_i(1) = eFrame_Row(3,atom1)
533	>	uz_i(2) = eFrame_Row(6,atom1)
534	>	uz_i(3) = eFrame_Row(9,atom1)
535		#else
536	<	ul_i(1) = eFrame(3,atom1)
537	<	ul_i(2) = eFrame(6,atom1)
538	<	ul_i(3) = eFrame(9,atom1)
536	>	uz_i(1) = eFrame(3,atom1)
537	>	uz_i(2) = eFrame(6,atom1)
538	>	uz_i(3) = eFrame(9,atom1)
539		#endif
540	<	ct_i = ul_i(1)*drdxj + ul_i(2)*drdyj + ul_i(3)*drdzj
540	>	ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
541
542		if (i_is_SplitDipole) then
543		d_i = ElectrostaticMap(me1)%split_dipole_distance
544		endif
545	<
545	>
546		endif
547
548	+	if (i_is_Quadrupole) then
549	+	qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1)
550	+	qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2)
551	+	qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3)
552	+	#ifdef IS_MPI
553	+	ux_i(1) = eFrame_Row(1,atom1)
554	+	ux_i(2) = eFrame_Row(4,atom1)
555	+	ux_i(3) = eFrame_Row(7,atom1)
556	+	uy_i(1) = eFrame_Row(2,atom1)
557	+	uy_i(2) = eFrame_Row(5,atom1)
558	+	uy_i(3) = eFrame_Row(8,atom1)
559	+	uz_i(1) = eFrame_Row(3,atom1)
560	+	uz_i(2) = eFrame_Row(6,atom1)
561	+	uz_i(3) = eFrame_Row(9,atom1)
562	+	#else
563	+	ux_i(1) = eFrame(1,atom1)
564	+	ux_i(2) = eFrame(4,atom1)
565	+	ux_i(3) = eFrame(7,atom1)
566	+	uy_i(1) = eFrame(2,atom1)
567	+	uy_i(2) = eFrame(5,atom1)
568	+	uy_i(3) = eFrame(8,atom1)
569	+	uz_i(1) = eFrame(3,atom1)
570	+	uz_i(2) = eFrame(6,atom1)
571	+	uz_i(3) = eFrame(9,atom1)
572	+	#endif
573	+	cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat
574	+	cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat
575	+	cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
576	+	endif
577	+
578		if (j_is_Charge) then
579		q_j = ElectrostaticMap(me2)%charge
580		endif
581	<
581	>
582		if (j_is_Dipole) then
583		mu_j = ElectrostaticMap(me2)%dipole_moment
584		#ifdef IS_MPI
585	<	ul_j(1) = eFrame_Col(3,atom2)
586	<	ul_j(2) = eFrame_Col(6,atom2)
587	<	ul_j(3) = eFrame_Col(9,atom2)
585	>	uz_j(1) = eFrame_Col(3,atom2)
586	>	uz_j(2) = eFrame_Col(6,atom2)
587	>	uz_j(3) = eFrame_Col(9,atom2)
588		#else
589	<	ul_j(1) = eFrame(3,atom2)
590	<	ul_j(2) = eFrame(6,atom2)
591	<	ul_j(3) = eFrame(9,atom2)
589	>	uz_j(1) = eFrame(3,atom2)
590	>	uz_j(2) = eFrame(6,atom2)
591	>	uz_j(3) = eFrame(9,atom2)
592		#endif
593	<	ct_j = ul_j(1)*drdxj + ul_j(2)*drdyj + ul_j(3)*drdzj
593	>	ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
594
595		if (j_is_SplitDipole) then
596		d_j = ElectrostaticMap(me2)%split_dipole_distance
597		endif
598		endif
599
600	+	if (j_is_Quadrupole) then
601	+	qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1)
602	+	qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2)
603	+	qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3)
604	+	#ifdef IS_MPI
605	+	ux_j(1) = eFrame_Col(1,atom2)
606	+	ux_j(2) = eFrame_Col(4,atom2)
607	+	ux_j(3) = eFrame_Col(7,atom2)
608	+	uy_j(1) = eFrame_Col(2,atom2)
609	+	uy_j(2) = eFrame_Col(5,atom2)
610	+	uy_j(3) = eFrame_Col(8,atom2)
611	+	uz_j(1) = eFrame_Col(3,atom2)
612	+	uz_j(2) = eFrame_Col(6,atom2)
613	+	uz_j(3) = eFrame_Col(9,atom2)
614	+	#else
615	+	ux_j(1) = eFrame(1,atom2)
616	+	ux_j(2) = eFrame(4,atom2)
617	+	ux_j(3) = eFrame(7,atom2)
618	+	uy_j(1) = eFrame(2,atom2)
619	+	uy_j(2) = eFrame(5,atom2)
620	+	uy_j(3) = eFrame(8,atom2)
621	+	uz_j(1) = eFrame(3,atom2)
622	+	uz_j(2) = eFrame(6,atom2)
623	+	uz_j(3) = eFrame(9,atom2)
624	+	#endif
625	+	cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat
626	+	cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
627	+	cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
628	+	endif
629	+
630		epot = 0.0_dp
631		dudx = 0.0_dp
632		dudy = 0.0_dp
633		dudz = 0.0_dp
634
635	<	duduix = 0.0_dp
636	<	duduiy = 0.0_dp
637	<	duduiz = 0.0_dp
635	>	dudux_i = 0.0_dp
636	>	duduy_i = 0.0_dp
637	>	duduz_i = 0.0_dp
638
639	<	dudujx = 0.0_dp
640	<	dudujy = 0.0_dp
641	<	dudujz = 0.0_dp
639	>	dudux_j = 0.0_dp
640	>	duduy_j = 0.0_dp
641	>	duduz_j = 0.0_dp
642
643		if (i_is_Charge) then
644
645		if (j_is_Charge) then
436	–
437	–	vterm = pre11 * q_i * q_j * riji
438	–	vpair = vpair + vterm
439	–	epot = epot + sw*vterm
646
647	<	dudr  = - sw * vterm * riji
647	>	if (summationMethod .eq. UNDAMPED_WOLF) then
648	>	vterm = pre11 * q_i * q_j * (riji - rcuti)
649	>	vpair = vpair + vterm
650	>	epot = epot + sw*vterm
651	>
652	>	dudr  = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)*riji
653	>
654	>	dudx = dudx + dudr * d(1)
655	>	dudy = dudy + dudr * d(2)
656	>	dudz = dudz + dudr * d(3)
657
658	<	dudx = dudx + dudr * drdxj
659	<	dudy = dudy + dudr * drdyj
660	<	dudz = dudz + dudr * drdzj
661	<
662	<	endif
658	>	elseif (summationMethod .eq. DAMPED_WOLF) then
659	>	varERFC = derfc(dampingAlpha*rij)
660	>	varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij)
661	>	vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti)
662	>	vpair = vpair + vterm
663	>	epot = epot + sw*vterm
664	>
665	>	dudr  = -sw*pre11*q_i*q_j * ( riji*((varERFC*riji*riji &
666	>	+ alphaPi*varEXP) &
667	>	- (constERFC*rcuti2 &
668	>	+ alphaPi*constEXP)) )
669	>
670	>	dudx = dudx + dudr * d(1)
671	>	dudy = dudy + dudr * d(2)
672	>	dudz = dudz + dudr * d(3)
673
674	<	if (j_is_Dipole) then
674	>	elseif (summationMethod .eq. REACTION_FIELD) then
675	>	preVal = pre11 * q_i * q_j
676	>	rfVal = preRF*rij*rij
677	>	vterm = preVal * ( riji + rfVal )
678	>
679	>	vpair = vpair + vterm
680	>	epot = epot + sw*vterm
681	>
682	>	dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
683	>
684	>	dudx = dudx + dudr * xhat
685	>	dudy = dudy + dudr * yhat
686	>	dudz = dudz + dudr * zhat
687
451	–	if (j_is_SplitDipole) then
452	–	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
453	–	ri = 1.0_dp / BigR
454	–	scale = rij * ri
688		else
689	<	ri = riji
690	<	scale = 1.0_dp
691	<	endif
459	<
460	<	ri2 = ri * ri
461	<	ri3 = ri2 * ri
462	<	sc2 = scale * scale
689	>	vterm = pre11 * q_i * q_j * riji
690	>	vpair = vpair + vterm
691	>	epot = epot + sw*vterm
692
693	<	pref = pre12 * q_i * mu_j
694	<	vterm = pref * ct_j * ri2 * scale
695	<	vpair = vpair + vterm
696	<	epot = epot + sw * vterm
693	>	dudr  = - sw * vterm * riji
694	>
695	>	dudx = dudx + dudr * xhat
696	>	dudy = dudy + dudr * yhat
697	>	dudz = dudz + dudr * zhat
698
699	<	!! 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.
699	>	endif
700
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	–
701		endif
702
703	<	endif
484	<
485	<	if (i_is_Dipole) then
486	<
487	<	if (j_is_Charge) then
703	>	if (j_is_Dipole) then
704
705	<	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
493	<	else
494	<	ri = riji
495	<	scale = 1.0_dp
496	<	endif
705	>	pref = pre12 * q_i * mu_j
706
707	<	ri2 = ri * ri
708	<	ri3 = ri2 * ri
709	<	sc2 = scale * scale
707	>	if (summationMethod .eq. UNDAMPED_WOLF) then
708	>	ri2 = riji * riji
709	>	ri3 = ri2 * riji
710	>
711	>	pref = pre12 * q_i * mu_j
712	>	vterm = - pref * ct_j * (ri2 - rcuti2)
713	>	vpair = vpair + vterm
714	>	epot = epot + sw*vterm
715
716	<	pref = pre12 * q_j * mu_i
717	<	vterm = pref * ct_i * ri2 * scale
718	<	vpair = vpair + vterm
719	<	epot = epot + sw * vterm
716	>	!! this has a + sign in the () because the rij vector is
717	>	!! r_j - r_i and the charge-dipole potential takes the origin
718	>	!! as the point dipole, which is atom j in this case.
719	>
720	>	dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
721	>	- rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) )
722	>	dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
723	>	- rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) )
724	>	dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
725	>	- rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) )
726	>
727	>	duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
728	>	duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
729	>	duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
730
731	<	dudx = dudx + pref * sw * ri3 * ( ul_i(1) - 3.0d0 * ct_i * xhat*sc2)
732	<	dudy = dudy + pref * sw * ri3 * ( ul_i(2) - 3.0d0 * ct_i * yhat*sc2)
733	<	dudz = dudz + pref * sw * ri3 * ( ul_i(3) - 3.0d0 * ct_i * zhat*sc2)
731	>	elseif (summationMethod .eq. REACTION_FIELD) then
732	>	ri2 = riji * riji
733	>	ri3 = ri2 * riji
734	>
735	>	pref = pre12 * q_i * mu_j
736	>	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
737	>	vpair = vpair + vterm
738	>	epot = epot + sw*vterm
739	>
740	>	!! this has a + sign in the () because the rij vector is
741	>	!! r_j - r_i and the charge-dipole potential takes the origin
742	>	!! as the point dipole, which is atom j in this case.
743	>
744	>	dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - &
745	>	preRF2*uz_j(1) )
746	>	dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - &
747	>	preRF2*uz_j(2) )
748	>	dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - &
749	>	preRF2*uz_j(3) )
750	>	duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij )
751	>	duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij )
752	>	duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij )
753
511	–	duduix = duduix + pref * sw * ri2 * xhat * scale
512	–	duduiy = duduiy + pref * sw * ri2 * yhat * scale
513	–	duduiz = duduiz + pref * sw * ri2 * zhat * scale
514	–	endif
515	–
516	–	if (j_is_Dipole) then
517	–
518	–	if (i_is_SplitDipole) then
519	–	if (j_is_SplitDipole) then
520	–	BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
521	–	else
522	–	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
523	–	endif
524	–	ri = 1.0_dp / BigR
525	–	scale = rij * ri
754		else
755		if (j_is_SplitDipole) then
756		BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
757		ri = 1.0_dp / BigR
758	<	scale = rij * ri
759	<	else
758	>	scale = rij * ri
759	>	else
760		ri = riji
761		scale = 1.0_dp
762		endif
763	<	endif
763	>
764	>	ri2 = ri * ri
765	>	ri3 = ri2 * ri
766	>	sc2 = scale * scale
767
768	<	ct_ij = ul_i(1)*ul_j(1) + ul_i(2)*ul_j(2) + ul_i(3)*ul_j(3)
768	>	pref = pre12 * q_i * mu_j
769	>	vterm = - pref * ct_j * ri2 * scale
770	>	vpair = vpair + vterm
771	>	epot = epot + sw*vterm
772	>
773	>	!! this has a + sign in the () because the rij vector is
774	>	!! r_j - r_i and the charge-dipole potential takes the origin
775	>	!! as the point dipole, which is atom j in this case.
776	>
777	>	dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
778	>	dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
779	>	dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
780	>
781	>	duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale
782	>	duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale
783	>	duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale
784
785	<	ri2 = ri * ri
786	<	ri3 = ri2 * ri
785	>	endif
786	>	endif
787	>
788	>	if (j_is_Quadrupole) then
789	>	ri2 = riji * riji
790	>	ri3 = ri2 * riji
791		ri4 = ri2 * ri2
792	<	sc2 = scale * scale
792	>	cx2 = cx_j * cx_j
793	>	cy2 = cy_j * cy_j
794	>	cz2 = cz_j * cz_j
795
796	<	pref = pre22 * mu_i * mu_j
797	<	vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
798	<	vpair = vpair + vterm
799	<	epot = epot + sw * vterm
800	<
801	<	a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
802	<
803	<	dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*ul_j(1)-ct_j*ul_i(1))
804	<	dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*ul_j(2)-ct_j*ul_i(2))
805	<	dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*ul_j(3)-ct_j*ul_i(3))
806	<
807	<	duduix = duduix + pref*sw*ri3*(ul_j(1) - 3.0d0*ct_j*xhat*sc2)
808	<	duduiy = duduiy + pref*sw*ri3*(ul_j(2) - 3.0d0*ct_j*yhat*sc2)
809	<	duduiz = duduiz + pref*sw*ri3*(ul_j(3) - 3.0d0*ct_j*zhat*sc2)
810	<
811	<	dudujx = dudujx + pref*sw*ri3*(ul_i(1) - 3.0d0*ct_i*xhat*sc2)
812	<	dudujy = dudujy + pref*sw*ri3*(ul_i(2) - 3.0d0*ct_i*yhat*sc2)
813	<	dudujz = dudujz + pref*sw*ri3*(ul_i(3) - 3.0d0*ct_i*zhat*sc2)
796	>	if (summationMethod .eq. UNDAMPED_WOLF) then
797	>	pref =  pre14 * q_i / 3.0_dp
798	>	vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
799	>	qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
800	>	qzz_j * (3.0_dp*cz2 - 1.0_dp) )
801	>	vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
802	>	qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
803	>	qzz_j * (3.0_dp*cz2 - 1.0_dp) )
804	>	vpair = vpair + ( vterm1 - vterm2 )
805	>	epot = epot + sw*( vterm1 - vterm2 )
806	>
807	>	dudx = dudx - (5.0_dp * &
808	>	(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( &
809	>	(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - &
810	>	qxx_j*2.0_dp*(xhat - rcuti*d(1))) + &
811	>	(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - &
812	>	qyy_j*2.0_dp*(xhat - rcuti*d(1))) + &
813	>	(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - &
814	>	qzz_j*2.0_dp*(xhat - rcuti*d(1))) )
815	>	dudy = dudy - (5.0_dp * &
816	>	(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( &
817	>	(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - &
818	>	qxx_j*2.0_dp*(yhat - rcuti*d(2))) + &
819	>	(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - &
820	>	qyy_j*2.0_dp*(yhat - rcuti*d(2))) + &
821	>	(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - &
822	>	qzz_j*2.0_dp*(yhat - rcuti*d(2))) )
823	>	dudz = dudz - (5.0_dp * &
824	>	(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( &
825	>	(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - &
826	>	qxx_j*2.0_dp*(zhat - rcuti*d(3))) + &
827	>	(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - &
828	>	qyy_j*2.0_dp*(zhat - rcuti*d(3))) + &
829	>	(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - &
830	>	qzz_j*2.0_dp*(zhat - rcuti*d(3))) )
831	>
832	>	dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -&
833	>	rcuti4*(qxx_j*6.0_dp*cx_j*d(1)))
834	>	dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -&
835	>	rcuti4*(qxx_j*6.0_dp*cx_j*d(2)))
836	>	dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -&
837	>	rcuti4*(qxx_j*6.0_dp*cx_j*d(3)))
838	>
839	>	duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -&
840	>	rcuti4*(qyy_j*6.0_dp*cx_j*d(1)))
841	>	duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -&
842	>	rcuti4*(qyy_j*6.0_dp*cx_j*d(2)))
843	>	duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -&
844	>	rcuti4*(qyy_j*6.0_dp*cx_j*d(3)))
845	>
846	>	duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -&
847	>	rcuti4*(qzz_j*6.0_dp*cx_j*d(1)))
848	>	duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -&
849	>	rcuti4*(qzz_j*6.0_dp*cx_j*d(2)))
850	>	duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -&
851	>	rcuti4*(qzz_j*6.0_dp*cx_j*d(3)))
852	>
853	>	else
854	>	pref =  pre14 * q_i / 3.0_dp
855	>	vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
856	>	qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
857	>	qzz_j * (3.0_dp*cz2 - 1.0_dp))
858	>	vpair = vpair + vterm
859	>	epot = epot + sw*vterm
860	>
861	>	dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
862	>	qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
863	>	qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
864	>	qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
865	>	dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( &
866	>	qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
867	>	qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
868	>	qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
869	>	dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( &
870	>	qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
871	>	qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
872	>	qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
873	>
874	>	dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
875	>	dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
876	>	dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
877	>
878	>	duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
879	>	duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
880	>	duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
881	>
882	>	duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
883	>	duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
884	>	duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
885	>
886	>	endif
887		endif
888	+	endif
889
890	+	if (i_is_Dipole) then
891	+
892	+	if (j_is_Charge) then
893	+
894	+	pref = pre12 * q_j * mu_i
895	+
896	+	if (summationMethod .eq. UNDAMPED_WOLF) then
897	+	ri2 = riji * riji
898	+	ri3 = ri2 * riji
899	+
900	+	pref = pre12 * q_j * mu_i
901	+	vterm = pref * ct_i * (ri2 - rcuti2)
902	+	vpair = vpair + vterm
903	+	epot = epot + sw*vterm
904	+
905	+	dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) &
906	+	- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) )
907	+	dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) &
908	+	- rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) )
909	+	dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) &
910	+	- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) )
911	+
912	+	duduz_i(1) = duduz_i(1) + sw*pref*( ri2*xhat - d(1)*rcuti3 )
913	+	duduz_i(2) = duduz_i(2) + sw*pref*( ri2*yhat - d(2)*rcuti3 )
914	+	duduz_i(3) = duduz_i(3) + sw*pref*( ri2*zhat - d(3)*rcuti3 )
915	+
916	+	elseif (summationMethod .eq. REACTION_FIELD) then
917	+	ri2 = riji * riji
918	+	ri3 = ri2 * riji
919	+
920	+	pref = pre12 * q_j * mu_i
921	+	vterm = pref * ct_i * ( ri2 - preRF2*rij )
922	+	vpair = vpair + vterm
923	+	epot = epot + sw*vterm
924	+
925	+	dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - &
926	+	preRF2*uz_i(1) )
927	+	dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - &
928	+	preRF2*uz_i(2) )
929	+	dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - &
930	+	preRF2*uz_i(3) )
931	+
932	+	duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij )
933	+	duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij )
934	+	duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij )
935	+
936	+	else
937	+	if (i_is_SplitDipole) then
938	+	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
939	+	ri = 1.0_dp / BigR
940	+	scale = rij * ri
941	+	else
942	+	ri = riji
943	+	scale = 1.0_dp
944	+	endif
945	+
946	+	ri2 = ri * ri
947	+	ri3 = ri2 * ri
948	+	sc2 = scale * scale
949	+
950	+	pref = pre12 * q_j * mu_i
951	+	vterm = pref * ct_i * ri2 * scale
952	+	vpair = vpair + vterm
953	+	epot = epot + sw*vterm
954	+
955	+	dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
956	+	dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
957	+	dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
958	+
959	+	duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale
960	+	duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale
961	+	duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale
962	+	endif
963	+	endif
964	+
965	+	if (j_is_Dipole) then
966	+
967	+	if (summationMethod .eq. UNDAMPED_WOLF) then
968	+	ri2 = riji * riji
969	+	ri3 = ri2 * riji
970	+	ri4 = ri2 * ri2
971	+
972	+	pref = pre22 * mu_i * mu_j
973	+	vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j)
974	+	vpair = vpair + vterm
975	+	epot = epot + sw*vterm
976	+
977	+	a1 = 5.0d0 * ct_i * ct_j - ct_ij
978	+
979	+	dudx = dudx + sw*pref*3.0d0*ri4 &
980	+	* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) &
981	+	- sw*pref*3.0d0*rcuti4 &
982	+	* (a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1))
983	+	dudy = dudy + sw*pref*3.0d0*ri4 &
984	+	* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) &
985	+	- sw*pref*3.0d0*rcuti4 &
986	+	* (a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2))
987	+	dudz = dudz + sw*pref*3.0d0*ri4 &
988	+	* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) &
989	+	- sw*pref*3.0d0*rcuti4 &
990	+	* (a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3))
991	+
992	+	duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
993	+	- rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti))
994	+	duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
995	+	- rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti))
996	+	duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
997	+	- rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti))
998	+	duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
999	+	- rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti))
1000	+	duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1001	+	- rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti))
1002	+	duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1003	+	- rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti))
1004	+
1005	+	elseif (summationMethod .eq. REACTION_FIELD) then
1006	+	ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
1007	+
1008	+	ri2 = riji * riji
1009	+	ri3 = ri2 * riji
1010	+	ri4 = ri2 * ri2
1011	+
1012	+	pref = pre22 * mu_i * mu_j
1013	+
1014	+	vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - &
1015	+	preRF2*ct_ij )
1016	+	vpair = vpair + vterm
1017	+	epot = epot + sw*vterm
1018	+
1019	+	a1 = 5.0d0 * ct_i * ct_j - ct_ij
1020	+
1021	+	dudx = dudx + sw*pref*3.0d0*ri4 &
1022	+	* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1023	+	dudy = dudy + sw*pref*3.0d0*ri4 &
1024	+	* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1025	+	dudz = dudz + sw*pref*3.0d0*ri4 &
1026	+	* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1027	+
1028	+	duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1029	+	- preRF2*uz_j(1))
1030	+	duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1031	+	- preRF2*uz_j(2))
1032	+	duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1033	+	- preRF2*uz_j(3))
1034	+	duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1035	+	- preRF2*uz_i(1))
1036	+	duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1037	+	- preRF2*uz_i(2))
1038	+	duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1039	+	- preRF2*uz_i(3))
1040	+
1041	+	else
1042	+	if (i_is_SplitDipole) then
1043	+	if (j_is_SplitDipole) then
1044	+	BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
1045	+	else
1046	+	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
1047	+	endif
1048	+	ri = 1.0_dp / BigR
1049	+	scale = rij * ri
1050	+	else
1051	+	if (j_is_SplitDipole) then
1052	+	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
1053	+	ri = 1.0_dp / BigR
1054	+	scale = rij * ri
1055	+	else
1056	+	ri = riji
1057	+	scale = 1.0_dp
1058	+	endif
1059	+	endif
1060	+
1061	+	ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
1062	+
1063	+	ri2 = ri * ri
1064	+	ri3 = ri2 * ri
1065	+	ri4 = ri2 * ri2
1066	+	sc2 = scale * scale
1067	+
1068	+	pref = pre22 * mu_i * mu_j
1069	+	vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
1070	+	vpair = vpair + vterm
1071	+	epot = epot + sw*vterm
1072	+
1073	+	a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
1074	+
1075	+	dudx = dudx + sw*pref*3.0d0*ri4*scale &
1076	+	*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1077	+	dudy = dudy + sw*pref*3.0d0*ri4*scale &
1078	+	*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1079	+	dudz = dudz + sw*pref*3.0d0*ri4*scale &
1080	+	*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1081	+
1082	+	duduz_i(1) = duduz_i(1) + sw*pref*ri3 &
1083	+	*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
1084	+	duduz_i(2) = duduz_i(2) + sw*pref*ri3 &
1085	+	*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
1086	+	duduz_i(3) = duduz_i(3) + sw*pref*ri3 &
1087	+	*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
1088	+
1089	+	duduz_j(1) = duduz_j(1) + sw*pref*ri3 &
1090	+	*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1091	+	duduz_j(2) = duduz_j(2) + sw*pref*ri3 &
1092	+	*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
1093	+	duduz_j(3) = duduz_j(3) + sw*pref*ri3 &
1094	+	*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
1095	+	endif
1096	+	endif
1097		endif
1098	<
1098	>
1099	>	if (i_is_Quadrupole) then
1100	>	if (j_is_Charge) then
1101	>
1102	>	ri2 = riji * riji
1103	>	ri3 = ri2 * riji
1104	>	ri4 = ri2 * ri2
1105	>	cx2 = cx_i * cx_i
1106	>	cy2 = cy_i * cy_i
1107	>	cz2 = cz_i * cz_i
1108	>
1109	>	if (summationMethod .eq. UNDAMPED_WOLF) then
1110	>	pref = pre14 * q_j / 3.0_dp
1111	>	vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1112	>	qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1113	>	qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1114	>	vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1115	>	qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1116	>	qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1117	>	vpair = vpair + ( vterm1 - vterm2 )
1118	>	epot = epot + sw*( vterm1 - vterm2 )
1119	>
1120	>	dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +&
1121	>	sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
1122	>	qxx_i*2.0_dp*(xhat - rcuti*d(1))) + &
1123	>	(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - &
1124	>	qyy_i*2.0_dp*(xhat - rcuti*d(1))) + &
1125	>	(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - &
1126	>	qzz_i*2.0_dp*(xhat - rcuti*d(1))) )
1127	>	dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +&
1128	>	sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
1129	>	qxx_i*2.0_dp*(yhat - rcuti*d(2))) + &
1130	>	(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - &
1131	>	qyy_i*2.0_dp*(yhat - rcuti*d(2))) + &
1132	>	(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - &
1133	>	qzz_i*2.0_dp*(yhat - rcuti*d(2))) )
1134	>	dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +&
1135	>	sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
1136	>	qxx_i*2.0_dp*(zhat - rcuti*d(3))) + &
1137	>	(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - &
1138	>	qyy_i*2.0_dp*(zhat - rcuti*d(3))) + &
1139	>	(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - &
1140	>	qzz_i*2.0_dp*(zhat - rcuti*d(3))) )
1141	>
1142	>	dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -&
1143	>	rcuti4*(qxx_i*6.0_dp*cx_i*d(1)))
1144	>	dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -&
1145	>	rcuti4*(qxx_i*6.0_dp*cx_i*d(2)))
1146	>	dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -&
1147	>	rcuti4*(qxx_i*6.0_dp*cx_i*d(3)))
1148	>
1149	>	duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -&
1150	>	rcuti4*(qyy_i*6.0_dp*cx_i*d(1)))
1151	>	duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -&
1152	>	rcuti4*(qyy_i*6.0_dp*cx_i*d(2)))
1153	>	duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -&
1154	>	rcuti4*(qyy_i*6.0_dp*cx_i*d(3)))
1155	>
1156	>	duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -&
1157	>	rcuti4*(qzz_i*6.0_dp*cx_i*d(1)))
1158	>	duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -&
1159	>	rcuti4*(qzz_i*6.0_dp*cx_i*d(2)))
1160	>	duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -&
1161	>	rcuti4*(qzz_i*6.0_dp*cx_i*d(3)))
1162	>
1163	>	else
1164	>	pref = pre14 * q_j / 3.0_dp
1165	>	vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1166	>	qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1167	>	qzz_i * (3.0_dp*cz2 - 1.0_dp))
1168	>	vpair = vpair + vterm
1169	>	epot = epot + sw*vterm
1170	>
1171	>	dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
1172	>	qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1173	>	qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1174	>	qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1175	>	dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
1176	>	qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1177	>	qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1178	>	qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1179	>	dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
1180	>	qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1181	>	qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1182	>	qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1183	>
1184	>	dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
1185	>	dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
1186	>	dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1187	>
1188	>	duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1189	>	duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1190	>	duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1191	>
1192	>	duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1193	>	duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1194	>	duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1195	>	endif
1196	>	endif
1197	>	endif
1198	>
1199	>
1200		if (do_pot) then
1201		#ifdef IS_MPI
1202	<	pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
1203	<	pot_col(atom2) = pot_col(atom2) + 0.5d0*epot
1202	>	pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot
1203	>	pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot
1204		#else
1205		pot = pot + epot
1206		#endif
1207		endif
1208	<
1208	>
1209		#ifdef IS_MPI
1210		f_Row(1,atom1) = f_Row(1,atom1) + dudx
1211		f_Row(2,atom1) = f_Row(2,atom1) + dudy
1212		f_Row(3,atom1) = f_Row(3,atom1) + dudz
1213	<
1213	>
1214		f_Col(1,atom2) = f_Col(1,atom2) - dudx
1215		f_Col(2,atom2) = f_Col(2,atom2) - dudy
1216		f_Col(3,atom2) = f_Col(3,atom2) - dudz
1217	<
1217	>
1218		if (i_is_Dipole .or. i_is_Quadrupole) then
1219	<	t_Row(1,atom1) = t_Row(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1220	<	t_Row(2,atom1) = t_Row(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1221	<	t_Row(3,atom1) = t_Row(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1219	>	t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1220	>	t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1221	>	t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1222		endif
1223	+	if (i_is_Quadrupole) then
1224	+	t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1225	+	t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1226	+	t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1227
1228	+	t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1229	+	t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1230	+	t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1231	+	endif
1232	+
1233		if (j_is_Dipole .or. j_is_Quadrupole) then
1234	<	t_Col(1,atom2) = t_Col(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1235	<	t_Col(2,atom2) = t_Col(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1236	<	t_Col(3,atom2) = t_Col(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1234	>	t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1235	>	t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1236	>	t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1237		endif
1238	+	if (j_is_Quadrupole) then
1239	+	t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1240	+	t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1241	+	t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1242
1243	+	t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1244	+	t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1245	+	t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1246	+	endif
1247	+
1248		#else
1249		f(1,atom1) = f(1,atom1) + dudx
1250		f(2,atom1) = f(2,atom1) + dudy
1251		f(3,atom1) = f(3,atom1) + dudz
1252	<
1252	>
1253		f(1,atom2) = f(1,atom2) - dudx
1254		f(2,atom2) = f(2,atom2) - dudy
1255		f(3,atom2) = f(3,atom2) - dudz
1256	<
1256	>
1257		if (i_is_Dipole .or. i_is_Quadrupole) then
1258	<	t(1,atom1) = t(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1259	<	t(2,atom1) = t(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1260	<	t(3,atom1) = t(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1258	>	t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1259	>	t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1260	>	t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1261		endif
1262	<
1262	>	if (i_is_Quadrupole) then
1263	>	t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1264	>	t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1265	>	t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1266	>
1267	>	t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1268	>	t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1269	>	t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1270	>	endif
1271	>
1272		if (j_is_Dipole .or. j_is_Quadrupole) then
1273	<	t(1,atom2) = t(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1274	<	t(2,atom2) = t(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1275	<	t(3,atom2) = t(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1273	>	t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1274	>	t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1275	>	t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1276		endif
1277	+	if (j_is_Quadrupole) then
1278	+	t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1279	+	t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1280	+	t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1281	+
1282	+	t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1283	+	t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1284	+	t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1285	+	endif
1286	+
1287		#endif
1288	<
1288	>
1289		#ifdef IS_MPI
1290		id1 = AtomRowToGlobal(atom1)
1291		id2 = AtomColToGlobal(atom2)
#	Line 624 | Line 1295 | contains
1295		#endif
1296
1297		if (molMembershipList(id1) .ne. molMembershipList(id2)) then
1298	<
1298	>
1299		fpair(1) = fpair(1) + dudx
1300		fpair(2) = fpair(2) + dudy
1301		fpair(3) = fpair(3) + dudz
#	Line 633 | Line 1304 | contains
1304
1305		return
1306		end subroutine doElectrostaticPair
1307	<
1307	>
1308	>	subroutine destroyElectrostaticTypes()
1309	>
1310	>	if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1311	>
1312	>	end subroutine destroyElectrostaticTypes
1313	>
1314	>	subroutine rf_self_self(atom1, eFrame, rfpot, t, do_pot)
1315	>	logical, intent(in) :: do_pot
1316	>	integer, intent(in) :: atom1
1317	>	integer :: atid1
1318	>	real(kind=dp), dimension(9,nLocal) :: eFrame
1319	>	real(kind=dp), dimension(3,nLocal) :: t
1320	>	real(kind=dp) :: mu1
1321	>	real(kind=dp) :: preVal, epot, rfpot
1322	>	real(kind=dp) :: eix, eiy, eiz
1323	>
1324	>	if (.not.preRFCalculated) then
1325	>	call setReactionFieldPrefactor()
1326	>	endif
1327	>
1328	>	! this is a local only array, so we use the local atom type id's:
1329	>	atid1 = atid(atom1)
1330	>
1331	>	if (ElectrostaticMap(atid1)%is_Dipole) then
1332	>	mu1 = getDipoleMoment(atid1)
1333	>
1334	>	preVal = pre22 * preRF2 * mu1*mu1
1335	>	rfpot = rfpot - 0.5d0*preVal
1336	>
1337	>	! The self-correction term adds into the reaction field vector
1338	>
1339	>	eix = preVal * eFrame(3,atom1)
1340	>	eiy = preVal * eFrame(6,atom1)
1341	>	eiz = preVal * eFrame(9,atom1)
1342	>
1343	>	! once again, this is self-self, so only the local arrays are needed
1344	>	! even for MPI jobs:
1345	>
1346	>	t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1347	>	eFrame(9,atom1)*eiy
1348	>	t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1349	>	eFrame(3,atom1)*eiz
1350	>	t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1351	>	eFrame(6,atom1)*eix
1352	>
1353	>	endif
1354	>
1355	>	return
1356	>	end subroutine rf_self_self
1357	>
1358	>	subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, rfpot, &
1359	>	f, t, do_pot)
1360	>	logical, intent(in) :: do_pot
1361	>	integer, intent(in) :: atom1
1362	>	integer, intent(in) :: atom2
1363	>	logical :: i_is_Charge, j_is_Charge
1364	>	logical :: i_is_Dipole, j_is_Dipole
1365	>	integer :: atid1
1366	>	integer :: atid2
1367	>	real(kind=dp), intent(in) :: rij
1368	>	real(kind=dp), intent(in) :: sw
1369	>	real(kind=dp), intent(in), dimension(3) :: d
1370	>	real(kind=dp), intent(inout) :: vpair
1371	>	real(kind=dp), dimension(9,nLocal) :: eFrame
1372	>	real(kind=dp), dimension(3,nLocal) :: f
1373	>	real(kind=dp), dimension(3,nLocal) :: t
1374	>	real (kind = dp), dimension(3) :: duduz_i
1375	>	real (kind = dp), dimension(3) :: duduz_j
1376	>	real (kind = dp), dimension(3) :: uz_i
1377	>	real (kind = dp), dimension(3) :: uz_j
1378	>	real(kind=dp) :: q_i, q_j, mu_i, mu_j
1379	>	real(kind=dp) :: xhat, yhat, zhat
1380	>	real(kind=dp) :: ct_i, ct_j
1381	>	real(kind=dp) :: ri2, ri3, riji, vterm
1382	>	real(kind=dp) :: pref, preVal, rfVal, rfpot
1383	>	real(kind=dp) :: dudx, dudy, dudz, dudr
1384	>
1385	>	if (.not.preRFCalculated) then
1386	>	call setReactionFieldPrefactor()
1387	>	endif
1388	>
1389	>	dudx = 0.0d0
1390	>	dudy = 0.0d0
1391	>	dudz = 0.0d0
1392	>
1393	>	riji = 1.0d0/rij
1394	>
1395	>	xhat = d(1) * riji
1396	>	yhat = d(2) * riji
1397	>	zhat = d(3) * riji
1398	>
1399	>	! this is a local only array, so we use the local atom type id's:
1400	>	atid1 = atid(atom1)
1401	>	atid2 = atid(atom2)
1402	>	i_is_Charge = ElectrostaticMap(atid1)%is_Charge
1403	>	j_is_Charge = ElectrostaticMap(atid2)%is_Charge
1404	>	i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
1405	>	j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole
1406	>
1407	>	if (i_is_Charge.and.j_is_Charge) then
1408	>	q_i = ElectrostaticMap(atid1)%charge
1409	>	q_j = ElectrostaticMap(atid2)%charge
1410	>
1411	>	preVal = pre11 * q_i * q_j
1412	>	rfVal = preRF*rij*rij
1413	>	vterm = preVal * rfVal
1414	>
1415	>	rfpot = rfpot + sw*vterm
1416	>
1417	>	dudr  = sw*preVal * 2.0d0*rfVal*riji
1418	>
1419	>	dudx = dudx + dudr * xhat
1420	>	dudy = dudy + dudr * yhat
1421	>	dudz = dudz + dudr * zhat
1422	>
1423	>	elseif (i_is_Charge.and.j_is_Dipole) then
1424	>	q_i = ElectrostaticMap(atid1)%charge
1425	>	mu_j = ElectrostaticMap(atid2)%dipole_moment
1426	>	uz_j(1) = eFrame(3,atom2)
1427	>	uz_j(2) = eFrame(6,atom2)
1428	>	uz_j(3) = eFrame(9,atom2)
1429	>	ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
1430	>
1431	>	ri2 = riji * riji
1432	>	ri3 = ri2 * riji
1433	>
1434	>	pref = pre12 * q_i * mu_j
1435	>	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
1436	>	rfpot = rfpot + sw*vterm
1437	>
1438	>	dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) - preRF2*uz_j(1) )
1439	>	dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) - preRF2*uz_j(2) )
1440	>	dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) - preRF2*uz_j(3) )
1441	>
1442	>	duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
1443	>	duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij )
1444	>	duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij )
1445	>
1446	>	elseif (i_is_Dipole.and.j_is_Charge) then
1447	>	mu_i = ElectrostaticMap(atid1)%dipole_moment
1448	>	q_j = ElectrostaticMap(atid2)%charge
1449	>	uz_i(1) = eFrame(3,atom1)
1450	>	uz_i(2) = eFrame(6,atom1)
1451	>	uz_i(3) = eFrame(9,atom1)
1452	>	ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
1453	>
1454	>	ri2 = riji * riji
1455	>	ri3 = ri2 * riji
1456	>
1457	>	pref = pre12 * q_j * mu_i
1458	>	vterm = pref * ct_i * ( ri2 - preRF2*rij )
1459	>	rfpot = rfpot + sw*vterm
1460	>
1461	>	dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) - preRF2*uz_i(1) )
1462	>	dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) - preRF2*uz_i(2) )
1463	>	dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) - preRF2*uz_i(3) )
1464	>
1465	>	duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )
1466	>	duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij )
1467	>	duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij )
1468	>
1469	>	endif
1470	>
1471	>	! accumulate the forces and torques resulting from the RF self term
1472	>	f(1,atom1) = f(1,atom1) + dudx
1473	>	f(2,atom1) = f(2,atom1) + dudy
1474	>	f(3,atom1) = f(3,atom1) + dudz
1475	>
1476	>	f(1,atom2) = f(1,atom2) - dudx
1477	>	f(2,atom2) = f(2,atom2) - dudy
1478	>	f(3,atom2) = f(3,atom2) - dudz
1479	>
1480	>	if (i_is_Dipole) then
1481	>	t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1482	>	t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1483	>	t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1484	>	elseif (j_is_Dipole) then
1485	>	t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1486	>	t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1487	>	t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1488	>	endif
1489	>
1490	>	return
1491	>	end subroutine rf_self_excludes
1492	>
1493		end module electrostatic_module

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