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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 2405 by chrisfen, Tue Nov 1 19:24:57 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	+	real(kind=dp), save :: rcuti = 0.0_DP
90	+	real(kind=dp), save :: rcuti2 = 0.0_DP
91	+	real(kind=dp), save :: rcuti3 = 0.0_DP
92	+	real(kind=dp), save :: rcuti4 = 0.0_DP
93	+	real(kind=dp), save :: alphaPi = 0.0_DP
94	+	real(kind=dp), save :: invRootPi = 0.0_DP
95	+	real(kind=dp), save :: rrf = 1.0_DP
96	+	real(kind=dp), save :: rt = 1.0_DP
97	+	real(kind=dp), save :: rrfsq = 1.0_DP
98	+	real(kind=dp), save :: preRF = 0.0_DP
99	+	real(kind=dp), save :: preRF2 = 0.0_DP
100	+
101	+	#ifdef __IFC
102	+	! error function for ifc version > 7.
103	+	double precision, external :: derfc
104	+	#endif
105	+
106	+	public :: setElectrostaticSummationMethod
107	+	public :: setElectrostaticCutoffRadius
108	+	public :: setDampedWolfAlpha
109	+	public :: setReactionFieldDielectric
110		public :: newElectrostaticType
111		public :: setCharge
112		public :: setDipoleMoment
#	Line 76 | Line 115 | module electrostatic_module
115		public :: doElectrostaticPair
116		public :: getCharge
117		public :: getDipoleMoment
118	+	public :: destroyElectrostaticTypes
119	+	public :: self_self
120	+	public :: rf_self_excludes
121
122		type :: Electrostatic
123		integer :: c_ident
#	Line 83 | Line 125 | module electrostatic_module
125		logical :: is_Dipole = .false.
126		logical :: is_SplitDipole = .false.
127		logical :: is_Quadrupole = .false.
128	+	logical :: is_Tap = .false.
129		real(kind=DP) :: charge = 0.0_DP
130		real(kind=DP) :: dipole_moment = 0.0_DP
131		real(kind=DP) :: split_dipole_distance = 0.0_DP
#	Line 93 | Line 136 | contains
136
137		contains
138
139	+	subroutine setElectrostaticSummationMethod(the_ESM)
140	+	integer, intent(in) :: the_ESM
141	+
142	+	if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then
143	+	call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method")
144	+	endif
145	+
146	+	summationMethod = the_ESM
147	+
148	+	end subroutine setElectrostaticSummationMethod
149	+
150	+	subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw)
151	+	real(kind=dp), intent(in) :: thisRcut
152	+	real(kind=dp), intent(in) :: thisRsw
153	+	defaultCutoff = thisRcut
154	+	rrf = defaultCutoff
155	+	rt = thisRsw
156	+	haveDefaultCutoff = .true.
157	+	end subroutine setElectrostaticCutoffRadius
158	+
159	+	subroutine setDampedWolfAlpha(thisAlpha)
160	+	real(kind=dp), intent(in) :: thisAlpha
161	+	dampingAlpha = thisAlpha
162	+	haveDampingAlpha = .true.
163	+	end subroutine setDampedWolfAlpha
164	+
165	+	subroutine setReactionFieldDielectric(thisDielectric)
166	+	real(kind=dp), intent(in) :: thisDielectric
167	+	dielectric = thisDielectric
168	+	haveDielectric = .true.
169	+	end subroutine setReactionFieldDielectric
170	+
171		subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
172	<	is_SplitDipole, is_Quadrupole, status)
173	<
172	>	is_SplitDipole, is_Quadrupole, is_Tap, status)
173	>
174		integer, intent(in) :: c_ident
175		logical, intent(in) :: is_Charge
176		logical, intent(in) :: is_Dipole
177		logical, intent(in) :: is_SplitDipole
178		logical, intent(in) :: is_Quadrupole
179	+	logical, intent(in) :: is_Tap
180		integer, intent(out) :: status
181		integer :: nAtypes, myATID, i, j
182
183		status = 0
184		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
185	<
185	>
186		!! Be simple-minded and assume that we need an ElectrostaticMap that
187		!! is the same size as the total number of atom types
188
189		if (.not.allocated(ElectrostaticMap)) then
190	<
190	>
191		nAtypes = getSize(atypes)
192	<
192	>
193		if (nAtypes == 0) then
194		status = -1
195		return
196		end if
197	<
197	>
198		if (.not. allocated(ElectrostaticMap)) then
199		allocate(ElectrostaticMap(nAtypes))
200		endif
201	<
201	>
202		end if
203
204		if (myATID .gt. size(ElectrostaticMap)) then
205		status = -1
206		return
207		endif
208	<
208	>
209		! set the values for ElectrostaticMap for this atom type:
210
211		ElectrostaticMap(myATID)%c_ident = c_ident
#	Line 137 | Line 213 | contains
213		ElectrostaticMap(myATID)%is_Dipole = is_Dipole
214		ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole
215		ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole
216	<
216	>	ElectrostaticMap(myATID)%is_Tap = is_Tap
217	>
218		end subroutine newElectrostaticType
219
220		subroutine setCharge(c_ident, charge, status)
#	Line 165 | Line 242 | contains
242		call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!")
243		status = -1
244		return
245	<	endif
245	>	endif
246
247		ElectrostaticMap(myATID)%charge = charge
248		end subroutine setCharge
#	Line 256 | Line 333 | contains
333		status = -1
334		return
335		endif
336	<
336	>
337		do i = 1, 3
338	<	ElectrostaticMap(myATID)%quadrupole_moments(i) = &
339	<	quadrupole_moments(i)
340	<	enddo
338	>	ElectrostaticMap(myATID)%quadrupole_moments(i) = &
339	>	quadrupole_moments(i)
340	>	enddo
341
342		end subroutine setQuadrupoleMoments
343
344	<
344	>
345		function getCharge(atid) result (c)
346		integer, intent(in) :: atid
347		integer :: localError
348		real(kind=dp) :: c
349	<
349	>
350		if (.not.allocated(ElectrostaticMap)) then
351		call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!")
352		return
353		end if
354	<
354	>
355		if (.not.ElectrostaticMap(atid)%is_Charge) then
356		call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!")
357		return
358		endif
359	<
359	>
360		c = ElectrostaticMap(atid)%charge
361		end function getCharge
362
#	Line 287 | Line 364 | contains
364		integer, intent(in) :: atid
365		integer :: localError
366		real(kind=dp) :: dm
367	<
367	>
368		if (.not.allocated(ElectrostaticMap)) then
369		call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!")
370		return
371		end if
372	<
372	>
373		if (.not.ElectrostaticMap(atid)%is_Dipole) then
374		call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!")
375		return
376		endif
377	<
377	>
378		dm = ElectrostaticMap(atid)%dipole_moment
379		end function getDipoleMoment
380
381	+	subroutine checkSummationMethod()
382	+
383	+	if (.not.haveDefaultCutoff) then
384	+	call handleError("checkSummationMethod", "no Default Cutoff set!")
385	+	endif
386	+
387	+	rcuti = 1.0d0 / defaultCutoff
388	+	rcuti2 = rcuti*rcuti
389	+	rcuti3 = rcuti2*rcuti
390	+	rcuti4 = rcuti2*rcuti2
391	+
392	+	if (summationMethod .eq. DAMPED_WOLF) then
393	+	if (.not.haveDampingAlpha) then
394	+	call handleError("checkSummationMethod", "no Damping Alpha set!")
395	+	endif
396	+
397	+	if (.not.haveDefaultCutoff) then
398	+	call handleError("checkSummationMethod", "no Default Cutoff set!")
399	+	endif
400	+
401	+	constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff)
402	+	constERFC = derfc(dampingAlpha*defaultCutoff)
403	+	invRootPi = 0.56418958354775628695d0
404	+	alphaPi = 2*dampingAlpha*invRootPi
405	+
406	+	endif
407	+
408	+	if (summationMethod .eq. REACTION_FIELD) then
409	+	if (haveDielectric) then
410	+	defaultCutoff2 = defaultCutoff*defaultCutoff
411	+	preRF = (dielectric-1.0d0) / &
412	+	((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff)
413	+	preRF2 = 2.0d0*preRF
414	+	else
415	+	call handleError("checkSummationMethod", "Dielectric not set")
416	+	endif
417	+
418	+	endif
419	+
420	+	summationMethodChecked = .true.
421	+	end subroutine checkSummationMethod
422	+
423	+
424		subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
425		vpair, fpair, pot, eFrame, f, t, do_pot)
426	<
426	>
427		logical, intent(in) :: do_pot
428	<
428	>
429		integer, intent(in) :: atom1, atom2
430		integer :: localError
431
432		real(kind=dp), intent(in) :: rij, r2, sw
433		real(kind=dp), intent(in), dimension(3) :: d
434		real(kind=dp), intent(inout) :: vpair
435	<	real(kind=dp), intent(inout), dimension(3) :: fpair
435	>	real(kind=dp), intent(inout), dimension(3) :: fpair
436
437		real( kind = dp ) :: pot
438		real( kind = dp ), dimension(9,nLocal) :: eFrame
439		real( kind = dp ), dimension(3,nLocal) :: f
440		real( kind = dp ), dimension(3,nLocal) :: t
321	–
322	–	real (kind = dp), dimension(3) :: ul_i
323	–	real (kind = dp), dimension(3) :: ul_j
441
442	+	real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
443	+	real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j
444	+	real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i
445	+	real (kind = dp), dimension(3) :: dudux_j, duduy_j, duduz_j
446	+
447		logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole
448		logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole
449	+	logical :: i_is_Tap, j_is_Tap
450		integer :: me1, me2, id1, id2
451		real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j
452	+	real (kind=dp) :: qxx_i, qyy_i, qzz_i
453	+	real (kind=dp) :: qxx_j, qyy_j, qzz_j
454	+	real (kind=dp) :: cx_i, cy_i, cz_i
455	+	real (kind=dp) :: cx_j, cy_j, cz_j
456	+	real (kind=dp) :: cx2, cy2, cz2
457		real (kind=dp) :: ct_i, ct_j, ct_ij, a1
458		real (kind=dp) :: riji, ri, ri2, ri3, ri4
459	<	real (kind=dp) :: pref, vterm, epot, dudr
459	>	real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
460		real (kind=dp) :: xhat, yhat, zhat
461		real (kind=dp) :: dudx, dudy, dudz
334	–	real (kind=dp) :: drdxj, drdyj, drdzj
335	–	real (kind=dp) :: duduix, duduiy, duduiz, dudujx, dudujy, dudujz
462		real (kind=dp) :: scale, sc2, bigR
463	+	real (kind=dp) :: varERFC, varEXP
464	+	real (kind=dp) :: limScale
465	+	real (kind=dp) :: preVal, rfVal
466
467		if (.not.allocated(ElectrostaticMap)) then
468		call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
469		return
470		end if
471
472	+	if (.not.summationMethodChecked) then
473	+	call checkSummationMethod()
474	+	endif
475	+
476		#ifdef IS_MPI
477		me1 = atid_Row(atom1)
478		me2 = atid_Col(atom2)
#	Line 351 | Line 484 | contains
484		!! some variables we'll need independent of electrostatic type:
485
486		riji = 1.0d0 / rij
487	<
487	>
488		xhat = d(1) * riji
489		yhat = d(2) * riji
490		zhat = d(3) * riji
491
359	–	drdxj = xhat
360	–	drdyj = yhat
361	–	drdzj = zhat
362	–
492		!! logicals
364	–
493		i_is_Charge = ElectrostaticMap(me1)%is_Charge
494		i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
495		i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole
496		i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole
497	+	i_is_Tap = ElectrostaticMap(me1)%is_Tap
498
499		j_is_Charge = ElectrostaticMap(me2)%is_Charge
500		j_is_Dipole = ElectrostaticMap(me2)%is_Dipole
501		j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole
502		j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole
503	+	j_is_Tap = ElectrostaticMap(me2)%is_Tap
504
505		if (i_is_Charge) then
506		q_i = ElectrostaticMap(me1)%charge
507		endif
508	<
508	>
509		if (i_is_Dipole) then
510		mu_i = ElectrostaticMap(me1)%dipole_moment
511		#ifdef IS_MPI
512	<	ul_i(1) = eFrame_Row(3,atom1)
513	<	ul_i(2) = eFrame_Row(6,atom1)
514	<	ul_i(3) = eFrame_Row(9,atom1)
512	>	uz_i(1) = eFrame_Row(3,atom1)
513	>	uz_i(2) = eFrame_Row(6,atom1)
514	>	uz_i(3) = eFrame_Row(9,atom1)
515		#else
516	<	ul_i(1) = eFrame(3,atom1)
517	<	ul_i(2) = eFrame(6,atom1)
518	<	ul_i(3) = eFrame(9,atom1)
516	>	uz_i(1) = eFrame(3,atom1)
517	>	uz_i(2) = eFrame(6,atom1)
518	>	uz_i(3) = eFrame(9,atom1)
519		#endif
520	<	ct_i = ul_i(1)*drdxj + ul_i(2)*drdyj + ul_i(3)*drdzj
520	>	ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
521
522		if (i_is_SplitDipole) then
523		d_i = ElectrostaticMap(me1)%split_dipole_distance
524		endif
525	<
525	>
526		endif
527
528	+	if (i_is_Quadrupole) then
529	+	qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1)
530	+	qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2)
531	+	qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3)
532	+	#ifdef IS_MPI
533	+	ux_i(1) = eFrame_Row(1,atom1)
534	+	ux_i(2) = eFrame_Row(4,atom1)
535	+	ux_i(3) = eFrame_Row(7,atom1)
536	+	uy_i(1) = eFrame_Row(2,atom1)
537	+	uy_i(2) = eFrame_Row(5,atom1)
538	+	uy_i(3) = eFrame_Row(8,atom1)
539	+	uz_i(1) = eFrame_Row(3,atom1)
540	+	uz_i(2) = eFrame_Row(6,atom1)
541	+	uz_i(3) = eFrame_Row(9,atom1)
542	+	#else
543	+	ux_i(1) = eFrame(1,atom1)
544	+	ux_i(2) = eFrame(4,atom1)
545	+	ux_i(3) = eFrame(7,atom1)
546	+	uy_i(1) = eFrame(2,atom1)
547	+	uy_i(2) = eFrame(5,atom1)
548	+	uy_i(3) = eFrame(8,atom1)
549	+	uz_i(1) = eFrame(3,atom1)
550	+	uz_i(2) = eFrame(6,atom1)
551	+	uz_i(3) = eFrame(9,atom1)
552	+	#endif
553	+	cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat
554	+	cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat
555	+	cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
556	+	endif
557	+
558		if (j_is_Charge) then
559		q_j = ElectrostaticMap(me2)%charge
560		endif
561	<
561	>
562		if (j_is_Dipole) then
563		mu_j = ElectrostaticMap(me2)%dipole_moment
564		#ifdef IS_MPI
565	<	ul_j(1) = eFrame_Col(3,atom2)
566	<	ul_j(2) = eFrame_Col(6,atom2)
567	<	ul_j(3) = eFrame_Col(9,atom2)
565	>	uz_j(1) = eFrame_Col(3,atom2)
566	>	uz_j(2) = eFrame_Col(6,atom2)
567	>	uz_j(3) = eFrame_Col(9,atom2)
568		#else
569	<	ul_j(1) = eFrame(3,atom2)
570	<	ul_j(2) = eFrame(6,atom2)
571	<	ul_j(3) = eFrame(9,atom2)
569	>	uz_j(1) = eFrame(3,atom2)
570	>	uz_j(2) = eFrame(6,atom2)
571	>	uz_j(3) = eFrame(9,atom2)
572		#endif
573	<	ct_j = ul_j(1)*drdxj + ul_j(2)*drdyj + ul_j(3)*drdzj
573	>	ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
574
575		if (j_is_SplitDipole) then
576		d_j = ElectrostaticMap(me2)%split_dipole_distance
577		endif
578		endif
579
580	+	if (j_is_Quadrupole) then
581	+	qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1)
582	+	qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2)
583	+	qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3)
584	+	#ifdef IS_MPI
585	+	ux_j(1) = eFrame_Col(1,atom2)
586	+	ux_j(2) = eFrame_Col(4,atom2)
587	+	ux_j(3) = eFrame_Col(7,atom2)
588	+	uy_j(1) = eFrame_Col(2,atom2)
589	+	uy_j(2) = eFrame_Col(5,atom2)
590	+	uy_j(3) = eFrame_Col(8,atom2)
591	+	uz_j(1) = eFrame_Col(3,atom2)
592	+	uz_j(2) = eFrame_Col(6,atom2)
593	+	uz_j(3) = eFrame_Col(9,atom2)
594	+	#else
595	+	ux_j(1) = eFrame(1,atom2)
596	+	ux_j(2) = eFrame(4,atom2)
597	+	ux_j(3) = eFrame(7,atom2)
598	+	uy_j(1) = eFrame(2,atom2)
599	+	uy_j(2) = eFrame(5,atom2)
600	+	uy_j(3) = eFrame(8,atom2)
601	+	uz_j(1) = eFrame(3,atom2)
602	+	uz_j(2) = eFrame(6,atom2)
603	+	uz_j(3) = eFrame(9,atom2)
604	+	#endif
605	+	cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat
606	+	cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
607	+	cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
608	+	endif
609	+
610		epot = 0.0_dp
611		dudx = 0.0_dp
612		dudy = 0.0_dp
613		dudz = 0.0_dp
614
615	<	duduix = 0.0_dp
616	<	duduiy = 0.0_dp
617	<	duduiz = 0.0_dp
615	>	dudux_i = 0.0_dp
616	>	duduy_i = 0.0_dp
617	>	duduz_i = 0.0_dp
618
619	<	dudujx = 0.0_dp
620	<	dudujy = 0.0_dp
621	<	dudujz = 0.0_dp
619	>	dudux_j = 0.0_dp
620	>	duduy_j = 0.0_dp
621	>	duduz_j = 0.0_dp
622
623		if (i_is_Charge) then
624
625		if (j_is_Charge) then
436	–
437	–	vterm = pre11 * q_i * q_j * riji
438	–	vpair = vpair + vterm
439	–	epot = epot + sw*vterm
626
627	<	dudr  = - sw * vterm * riji
628	<
629	<	dudx = dudx + dudr * drdxj
630	<	dudy = dudy + dudr * drdyj
631	<	dudz = dudz + dudr * drdzj
632	<
633	<	endif
634	<
635	<	if (j_is_Dipole) then
627	>	if (summationMethod .eq. UNDAMPED_WOLF) then
628	>	vterm = pre11 * q_i * q_j * (riji - rcuti)
629	>	vpair = vpair + vterm
630	>	epot = epot + sw*vterm
631	>
632	>	dudr  = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)
633	>
634	>	dudx = dudx + dudr * xhat
635	>	dudy = dudy + dudr * yhat
636	>	dudz = dudz + dudr * zhat
637
638	<	if (j_is_SplitDipole) then
639	<	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
640	<	ri = 1.0_dp / BigR
641	<	scale = rij * ri
642	<	else
643	<	ri = riji
644	<	scale = 1.0_dp
645	<	endif
638	>	elseif (summationMethod .eq. DAMPED_WOLF) then
639	>	varERFC = derfc(dampingAlpha*rij)
640	>	varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij)
641	>	vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti)
642	>	vpair = vpair + vterm
643	>	epot = epot + sw*vterm
644	>
645	>	dudr  = -sw*pre11*q_i*q_j * (((varERFC*riji*riji &
646	>	+ alphaPi*varEXP*riji) - (constERFC*rcuti2 &
647	>	+ alphaPi*constEXP*rcuti)) )
648	>
649	>	dudx = dudx + dudr * xhat
650	>	dudy = dudy + dudr * yhat
651	>	dudz = dudz + dudr * zhat
652
653	<	ri2 = ri * ri
654	<	ri3 = ri2 * ri
655	<	sc2 = scale * scale
653	>	elseif (summationMethod .eq. REACTION_FIELD) then
654	>	preVal = pre11 * q_i * q_j
655	>	rfVal = preRF*rij*rij
656	>	vterm = preVal * ( riji + rfVal )
657
658	<	pref = pre12 * q_i * mu_j
659	<	vterm = pref * ct_j * ri2 * scale
660	<	vpair = vpair + vterm
661	<	epot = epot + sw * vterm
658	>	vpair = vpair + vterm
659	>	epot = epot + sw*vterm
660	>
661	>	dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
662	>
663	>	dudx = dudx + dudr * xhat
664	>	dudy = dudy + dudr * yhat
665	>	dudz = dudz + dudr * zhat
666
667	<	!! this has a + sign in the () because the rij vector is
668	<	!! r_j - r_i and the charge-dipole potential takes the origin
669	<	!! as the point dipole, which is atom j in this case.
667	>	else
668	>	vterm = pre11 * q_i * q_j * riji
669	>	vpair = vpair + vterm
670	>	epot = epot + sw*vterm
671	>
672	>	dudr  = - sw * vterm * riji
673	>
674	>	dudx = dudx + dudr * xhat
675	>	dudy = dudy + dudr * yhat
676	>	dudz = dudz + dudr * zhat
677
678	<	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)
678	>	endif
679
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	–
680		endif
681
682	<	endif
484	<
485	<	if (i_is_Dipole) then
486	<
487	<	if (j_is_Charge) then
682	>	if (j_is_Dipole) then
683
684	<	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
684	>	pref = pre12 * q_i * mu_j
685
686	<	ri2 = ri * ri
687	<	ri3 = ri2 * ri
688	<	sc2 = scale * scale
686	>	if (summationMethod .eq. UNDAMPED_WOLF) then
687	>	ri2 = riji * riji
688	>	ri3 = ri2 * riji
689	>
690	>	pref = pre12 * q_i * mu_j
691	>	vterm = - pref * ct_j * (ri2 - rcuti2)
692	>	vpair = vpair + vterm
693	>	epot = epot + sw*vterm
694
695	<	pref = pre12 * q_j * mu_i
696	<	vterm = pref * ct_i * ri2 * scale
697	<	vpair = vpair + vterm
698	<	epot = epot + sw * vterm
695	>	!! this has a + sign in the () because the rij vector is
696	>	!! r_j - r_i and the charge-dipole potential takes the origin
697	>	!! as the point dipole, which is atom j in this case.
698	>
699	>	dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
700	>	- rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) )
701	>	dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
702	>	- rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) )
703	>	dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
704	>	- rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) )
705	>
706	>	duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
707	>	duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
708	>	duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
709
710	<	dudx = dudx + pref * sw * ri3 * ( ul_i(1) - 3.0d0 * ct_i * xhat*sc2)
711	<	dudy = dudy + pref * sw * ri3 * ( ul_i(2) - 3.0d0 * ct_i * yhat*sc2)
712	<	dudz = dudz + pref * sw * ri3 * ( ul_i(3) - 3.0d0 * ct_i * zhat*sc2)
710	>	elseif (summationMethod .eq. REACTION_FIELD) then
711	>	ri2 = riji * riji
712	>	ri3 = ri2 * riji
713	>
714	>	pref = pre12 * q_i * mu_j
715	>	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
716	>	vpair = vpair + vterm
717	>	epot = epot + sw*vterm
718	>
719	>	!! this has a + sign in the () because the rij vector is
720	>	!! r_j - r_i and the charge-dipole potential takes the origin
721	>	!! as the point dipole, which is atom j in this case.
722	>
723	>	dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - &
724	>	preRF2*uz_j(1) )
725	>	dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - &
726	>	preRF2*uz_j(2) )
727	>	dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - &
728	>	preRF2*uz_j(3) )
729	>	duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij )
730	>	duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij )
731	>	duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij )
732
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
733		else
734		if (j_is_SplitDipole) then
735		BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
736		ri = 1.0_dp / BigR
737	<	scale = rij * ri
738	<	else
737	>	scale = rij * ri
738	>	else
739		ri = riji
740		scale = 1.0_dp
741		endif
742	<	endif
742	>
743	>	ri2 = ri * ri
744	>	ri3 = ri2 * ri
745	>	sc2 = scale * scale
746
747	<	ct_ij = ul_i(1)*ul_j(1) + ul_i(2)*ul_j(2) + ul_i(3)*ul_j(3)
747	>	pref = pre12 * q_i * mu_j
748	>	vterm = - pref * ct_j * ri2 * scale
749	>	vpair = vpair + vterm
750	>	epot = epot + sw*vterm
751	>
752	>	!! this has a + sign in the () because the rij vector is
753	>	!! r_j - r_i and the charge-dipole potential takes the origin
754	>	!! as the point dipole, which is atom j in this case.
755	>
756	>	dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
757	>	dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
758	>	dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
759	>
760	>	duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale
761	>	duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale
762	>	duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale
763
764	<	ri2 = ri * ri
765	<	ri3 = ri2 * ri
764	>	endif
765	>	endif
766	>
767	>	if (j_is_Quadrupole) then
768	>	ri2 = riji * riji
769	>	ri3 = ri2 * riji
770		ri4 = ri2 * ri2
771	<	sc2 = scale * scale
771	>	cx2 = cx_j * cx_j
772	>	cy2 = cy_j * cy_j
773	>	cz2 = cz_j * cz_j
774
775	<	pref = pre22 * mu_i * mu_j
776	<	vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
777	<	vpair = vpair + vterm
778	<	epot = epot + sw * vterm
775	>	if (summationMethod .eq. UNDAMPED_WOLF) then
776	>	pref =  pre14 * q_i / 3.0_dp
777	>	vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
778	>	qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
779	>	qzz_j * (3.0_dp*cz2 - 1.0_dp) )
780	>	vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
781	>	qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
782	>	qzz_j * (3.0_dp*cz2 - 1.0_dp) )
783	>	vpair = vpair + ( vterm1 - vterm2 )
784	>	epot = epot + sw*( vterm1 - vterm2 )
785	>
786	>	dudx = dudx - (5.0_dp * &
787	>	(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( &
788	>	(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - &
789	>	qxx_j*2.0_dp*(xhat - rcuti*d(1))) + &
790	>	(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - &
791	>	qyy_j*2.0_dp*(xhat - rcuti*d(1))) + &
792	>	(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - &
793	>	qzz_j*2.0_dp*(xhat - rcuti*d(1))) )
794	>	dudy = dudy - (5.0_dp * &
795	>	(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( &
796	>	(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - &
797	>	qxx_j*2.0_dp*(yhat - rcuti*d(2))) + &
798	>	(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - &
799	>	qyy_j*2.0_dp*(yhat - rcuti*d(2))) + &
800	>	(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - &
801	>	qzz_j*2.0_dp*(yhat - rcuti*d(2))) )
802	>	dudz = dudz - (5.0_dp * &
803	>	(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( &
804	>	(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - &
805	>	qxx_j*2.0_dp*(zhat - rcuti*d(3))) + &
806	>	(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - &
807	>	qyy_j*2.0_dp*(zhat - rcuti*d(3))) + &
808	>	(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - &
809	>	qzz_j*2.0_dp*(zhat - rcuti*d(3))) )
810	>
811	>	dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -&
812	>	rcuti4*(qxx_j*6.0_dp*cx_j*d(1)))
813	>	dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -&
814	>	rcuti4*(qxx_j*6.0_dp*cx_j*d(2)))
815	>	dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -&
816	>	rcuti4*(qxx_j*6.0_dp*cx_j*d(3)))
817	>
818	>	duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -&
819	>	rcuti4*(qyy_j*6.0_dp*cx_j*d(1)))
820	>	duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -&
821	>	rcuti4*(qyy_j*6.0_dp*cx_j*d(2)))
822	>	duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -&
823	>	rcuti4*(qyy_j*6.0_dp*cx_j*d(3)))
824	>
825	>	duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -&
826	>	rcuti4*(qzz_j*6.0_dp*cx_j*d(1)))
827	>	duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -&
828	>	rcuti4*(qzz_j*6.0_dp*cx_j*d(2)))
829	>	duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -&
830	>	rcuti4*(qzz_j*6.0_dp*cx_j*d(3)))
831	>
832	>	else
833	>	pref =  pre14 * q_i / 3.0_dp
834	>	vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
835	>	qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
836	>	qzz_j * (3.0_dp*cz2 - 1.0_dp))
837	>	vpair = vpair + vterm
838	>	epot = epot + sw*vterm
839	>
840	>	dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
841	>	qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
842	>	qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
843	>	qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
844	>	dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( &
845	>	qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
846	>	qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
847	>	qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
848	>	dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( &
849	>	qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
850	>	qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
851	>	qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
852	>
853	>	dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
854	>	dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
855	>	dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
856	>
857	>	duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
858	>	duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
859	>	duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
860	>
861	>	duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
862	>	duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
863	>	duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
864
865	<	a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
865	>	endif
866	>	endif
867	>	endif
868
869	<	dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*ul_j(1)-ct_j*ul_i(1))
552	<	dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*ul_j(2)-ct_j*ul_i(2))
553	<	dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*ul_j(3)-ct_j*ul_i(3))
869	>	if (i_is_Dipole) then
870
871	<	duduix = duduix + pref*sw*ri3*(ul_j(1) - 3.0d0*ct_j*xhat*sc2)
872	<	duduiy = duduiy + pref*sw*ri3*(ul_j(2) - 3.0d0*ct_j*yhat*sc2)
873	<	duduiz = duduiz + pref*sw*ri3*(ul_j(3) - 3.0d0*ct_j*zhat*sc2)
874	<
875	<	dudujx = dudujx + pref*sw*ri3*(ul_i(1) - 3.0d0*ct_i*xhat*sc2)
876	<	dudujy = dudujy + pref*sw*ri3*(ul_i(2) - 3.0d0*ct_i*yhat*sc2)
877	<	dudujz = dudujz + pref*sw*ri3*(ul_i(3) - 3.0d0*ct_i*zhat*sc2)
871	>	if (j_is_Charge) then
872	>
873	>	pref = pre12 * q_j * mu_i
874	>
875	>	if (summationMethod .eq. UNDAMPED_WOLF) then
876	>	ri2 = riji * riji
877	>	ri3 = ri2 * riji
878	>
879	>	pref = pre12 * q_j * mu_i
880	>	vterm = pref * ct_i * (ri2 - rcuti2)
881	>	vpair = vpair + vterm
882	>	epot = epot + sw*vterm
883	>
884	>	dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) &
885	>	- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) )
886	>	dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) &
887	>	- rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) )
888	>	dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) &
889	>	- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) )
890	>
891	>	duduz_i(1) = duduz_i(1) + sw*pref*( ri2*xhat - d(1)*rcuti3 )
892	>	duduz_i(2) = duduz_i(2) + sw*pref*( ri2*yhat - d(2)*rcuti3 )
893	>	duduz_i(3) = duduz_i(3) + sw*pref*( ri2*zhat - d(3)*rcuti3 )
894	>
895	>	elseif (summationMethod .eq. REACTION_FIELD) then
896	>	ri2 = riji * riji
897	>	ri3 = ri2 * riji
898	>
899	>	pref = pre12 * q_j * mu_i
900	>	vterm = pref * ct_i * ( ri2 - preRF2*rij )
901	>	vpair = vpair + vterm
902	>	epot = epot + sw*vterm
903	>
904	>	dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - &
905	>	preRF2*uz_i(1) )
906	>	dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - &
907	>	preRF2*uz_i(2) )
908	>	dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - &
909	>	preRF2*uz_i(3) )
910	>
911	>	duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij )
912	>	duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij )
913	>	duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij )
914	>
915	>	else
916	>	if (i_is_SplitDipole) then
917	>	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
918	>	ri = 1.0_dp / BigR
919	>	scale = rij * ri
920	>	else
921	>	ri = riji
922	>	scale = 1.0_dp
923	>	endif
924	>
925	>	ri2 = ri * ri
926	>	ri3 = ri2 * ri
927	>	sc2 = scale * scale
928	>
929	>	pref = pre12 * q_j * mu_i
930	>	vterm = pref * ct_i * ri2 * scale
931	>	vpair = vpair + vterm
932	>	epot = epot + sw*vterm
933	>
934	>	dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
935	>	dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
936	>	dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
937	>
938	>	duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale
939	>	duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale
940	>	duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale
941	>	endif
942		endif
943	+
944	+	if (j_is_Dipole) then
945
946	+	if (summationMethod .eq. UNDAMPED_WOLF) then
947	+	!!$             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
948	+	!!$
949	+	!!$             ri2 = riji * riji
950	+	!!$             ri3 = ri2 * riji
951	+	!!$             ri4 = ri2 * ri2
952	+	!!$
953	+	!!$             pref = pre22 * mu_i * mu_j
954	+	!!$             vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j)
955	+	!!$             vpair = vpair + vterm
956	+	!!$             epot = epot + sw*vterm
957	+	!!$
958	+	!!$             a1 = 5.0d0 * ct_i * ct_j - ct_ij
959	+	!!$
960	+	!!$             dudx = dudx + sw*pref*3.0d0*( &
961	+	!!$                  ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) &
962	+	!!$                  - rcuti4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) )
963	+	!!$             dudy = dudy + sw*pref*3.0d0*( &
964	+	!!$                  ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) &
965	+	!!$                  - rcuti4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) )
966	+	!!$             dudz = dudz + sw*pref*3.0d0*( &
967	+	!!$                  ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) &
968	+	!!$                  - rcuti4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) )
969	+	!!$
970	+	!!$             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
971	+	!!$                  - rcuti3*(uz_j(1) - 3.0d0*ct_j*xhat))
972	+	!!$             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
973	+	!!$                  - rcuti3*(uz_j(2) - 3.0d0*ct_j*yhat))
974	+	!!$             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
975	+	!!$                  - rcuti3*(uz_j(3) - 3.0d0*ct_j*zhat))
976	+	!!$             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
977	+	!!$                  - rcuti3*(uz_i(1) - 3.0d0*ct_i*xhat))
978	+	!!$             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
979	+	!!$                  - rcuti3*(uz_i(2) - 3.0d0*ct_i*yhat))
980	+	!!$             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
981	+	!!$                  - rcuti3*(uz_i(3) - 3.0d0*ct_i*zhat))
982	+
983	+	elseif (summationMethod .eq. DAMPED_WOLF) then
984	+	ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
985	+
986	+	ri2 = riji * riji
987	+	ri3 = ri2 * riji
988	+	ri4 = ri2 * ri2
989	+	sc2 = scale * scale
990	+
991	+	pref = pre22 * mu_i * mu_j
992	+	vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j)
993	+	vpair = vpair + vterm
994	+	epot = epot + sw*vterm
995	+
996	+	a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
997	+
998	+	dudx = dudx + sw*pref*3.0d0*ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
999	+	dudy = dudy + sw*pref*3.0d0*ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1000	+	dudz = dudz + sw*pref*3.0d0*ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1001	+
1002	+	duduz_i(1) = duduz_i(1) + sw*pref*ri3 *(uz_j(1) - 3.0d0*ct_j*xhat)
1003	+	duduz_i(2) = duduz_i(2) + sw*pref*ri3 *(uz_j(2) - 3.0d0*ct_j*yhat)
1004	+	duduz_i(3) = duduz_i(3) + sw*pref*ri3 *(uz_j(3) - 3.0d0*ct_j*zhat)
1005	+
1006	+	duduz_j(1) = duduz_j(1) + sw*pref*ri3 *(uz_i(1) - 3.0d0*ct_i*xhat)
1007	+	duduz_j(2) = duduz_j(2) + sw*pref*ri3 *(uz_i(2) - 3.0d0*ct_i*yhat)
1008	+	duduz_j(3) = duduz_j(3) + sw*pref*ri3 *(uz_i(3) - 3.0d0*ct_i*zhat)
1009	+
1010	+	elseif (summationMethod .eq. REACTION_FIELD) then
1011	+	ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
1012	+
1013	+	ri2 = riji * riji
1014	+	ri3 = ri2 * riji
1015	+	ri4 = ri2 * ri2
1016	+
1017	+	pref = pre22 * mu_i * mu_j
1018	+
1019	+	vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - &
1020	+	preRF2*ct_ij )
1021	+	vpair = vpair + vterm
1022	+	epot = epot + sw*vterm
1023	+
1024	+	a1 = 5.0d0 * ct_i * ct_j - ct_ij
1025	+
1026	+	dudx = dudx + sw*pref*3.0d0*ri4 &
1027	+	* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1028	+	dudy = dudy + sw*pref*3.0d0*ri4 &
1029	+	* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1030	+	dudz = dudz + sw*pref*3.0d0*ri4 &
1031	+	* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1032	+
1033	+	duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1034	+	- preRF2*uz_j(1))
1035	+	duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1036	+	- preRF2*uz_j(2))
1037	+	duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1038	+	- preRF2*uz_j(3))
1039	+	duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1040	+	- preRF2*uz_i(1))
1041	+	duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1042	+	- preRF2*uz_i(2))
1043	+	duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1044	+	- preRF2*uz_i(3))
1045	+
1046	+	else
1047	+	if (i_is_SplitDipole) then
1048	+	if (j_is_SplitDipole) then
1049	+	BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
1050	+	else
1051	+	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
1052	+	endif
1053	+	ri = 1.0_dp / BigR
1054	+	scale = rij * ri
1055	+	else
1056	+	if (j_is_SplitDipole) then
1057	+	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
1058	+	ri = 1.0_dp / BigR
1059	+	scale = rij * ri
1060	+	else
1061	+	ri = riji
1062	+	scale = 1.0_dp
1063	+	endif
1064	+	endif
1065	+
1066	+	ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
1067	+
1068	+	ri2 = ri * ri
1069	+	ri3 = ri2 * ri
1070	+	ri4 = ri2 * ri2
1071	+	sc2 = scale * scale
1072	+
1073	+	pref = pre22 * mu_i * mu_j
1074	+	vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
1075	+	vpair = vpair + vterm
1076	+	epot = epot + sw*vterm
1077	+
1078	+	a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
1079	+
1080	+	dudx = dudx + sw*pref*3.0d0*ri4*scale &
1081	+	*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1082	+	dudy = dudy + sw*pref*3.0d0*ri4*scale &
1083	+	*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1084	+	dudz = dudz + sw*pref*3.0d0*ri4*scale &
1085	+	*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1086	+
1087	+	duduz_i(1) = duduz_i(1) + sw*pref*ri3 &
1088	+	*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
1089	+	duduz_i(2) = duduz_i(2) + sw*pref*ri3 &
1090	+	*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
1091	+	duduz_i(3) = duduz_i(3) + sw*pref*ri3 &
1092	+	*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
1093	+
1094	+	duduz_j(1) = duduz_j(1) + sw*pref*ri3 &
1095	+	*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1096	+	duduz_j(2) = duduz_j(2) + sw*pref*ri3 &
1097	+	*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
1098	+	duduz_j(3) = duduz_j(3) + sw*pref*ri3 &
1099	+	*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
1100	+	endif
1101	+	endif
1102		endif
1103	<
1103	>
1104	>	if (i_is_Quadrupole) then
1105	>	if (j_is_Charge) then
1106	>
1107	>	ri2 = riji * riji
1108	>	ri3 = ri2 * riji
1109	>	ri4 = ri2 * ri2
1110	>	cx2 = cx_i * cx_i
1111	>	cy2 = cy_i * cy_i
1112	>	cz2 = cz_i * cz_i
1113	>
1114	>	if (summationMethod .eq. UNDAMPED_WOLF) then
1115	>	pref = pre14 * q_j / 3.0_dp
1116	>	vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1117	>	qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1118	>	qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1119	>	vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1120	>	qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1121	>	qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1122	>	vpair = vpair + ( vterm1 - vterm2 )
1123	>	epot = epot + sw*( vterm1 - vterm2 )
1124	>
1125	>	dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +&
1126	>	sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
1127	>	qxx_i*2.0_dp*(xhat - rcuti*d(1))) + &
1128	>	(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - &
1129	>	qyy_i*2.0_dp*(xhat - rcuti*d(1))) + &
1130	>	(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - &
1131	>	qzz_i*2.0_dp*(xhat - rcuti*d(1))) )
1132	>	dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +&
1133	>	sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
1134	>	qxx_i*2.0_dp*(yhat - rcuti*d(2))) + &
1135	>	(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - &
1136	>	qyy_i*2.0_dp*(yhat - rcuti*d(2))) + &
1137	>	(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - &
1138	>	qzz_i*2.0_dp*(yhat - rcuti*d(2))) )
1139	>	dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +&
1140	>	sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
1141	>	qxx_i*2.0_dp*(zhat - rcuti*d(3))) + &
1142	>	(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - &
1143	>	qyy_i*2.0_dp*(zhat - rcuti*d(3))) + &
1144	>	(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - &
1145	>	qzz_i*2.0_dp*(zhat - rcuti*d(3))) )
1146	>
1147	>	dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -&
1148	>	rcuti4*(qxx_i*6.0_dp*cx_i*d(1)))
1149	>	dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -&
1150	>	rcuti4*(qxx_i*6.0_dp*cx_i*d(2)))
1151	>	dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -&
1152	>	rcuti4*(qxx_i*6.0_dp*cx_i*d(3)))
1153	>
1154	>	duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -&
1155	>	rcuti4*(qyy_i*6.0_dp*cx_i*d(1)))
1156	>	duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -&
1157	>	rcuti4*(qyy_i*6.0_dp*cx_i*d(2)))
1158	>	duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -&
1159	>	rcuti4*(qyy_i*6.0_dp*cx_i*d(3)))
1160	>
1161	>	duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -&
1162	>	rcuti4*(qzz_i*6.0_dp*cx_i*d(1)))
1163	>	duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -&
1164	>	rcuti4*(qzz_i*6.0_dp*cx_i*d(2)))
1165	>	duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -&
1166	>	rcuti4*(qzz_i*6.0_dp*cx_i*d(3)))
1167	>
1168	>	else
1169	>	pref = pre14 * q_j / 3.0_dp
1170	>	vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1171	>	qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1172	>	qzz_i * (3.0_dp*cz2 - 1.0_dp))
1173	>	vpair = vpair + vterm
1174	>	epot = epot + sw*vterm
1175	>
1176	>	dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
1177	>	qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1178	>	qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1179	>	qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1180	>	dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
1181	>	qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1182	>	qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1183	>	qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1184	>	dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
1185	>	qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1186	>	qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1187	>	qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1188	>
1189	>	dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
1190	>	dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
1191	>	dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1192	>
1193	>	duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1194	>	duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1195	>	duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1196	>
1197	>	duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1198	>	duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1199	>	duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1200	>	endif
1201	>	endif
1202	>	endif
1203	>
1204	>
1205		if (do_pot) then
1206		#ifdef IS_MPI
1207	<	pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
1208	<	pot_col(atom2) = pot_col(atom2) + 0.5d0*epot
1207	>	pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot
1208	>	pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot
1209		#else
1210		pot = pot + epot
1211		#endif
1212		endif
1213	<
1213	>
1214		#ifdef IS_MPI
1215		f_Row(1,atom1) = f_Row(1,atom1) + dudx
1216		f_Row(2,atom1) = f_Row(2,atom1) + dudy
1217		f_Row(3,atom1) = f_Row(3,atom1) + dudz
1218	<
1218	>
1219		f_Col(1,atom2) = f_Col(1,atom2) - dudx
1220		f_Col(2,atom2) = f_Col(2,atom2) - dudy
1221		f_Col(3,atom2) = f_Col(3,atom2) - dudz
1222	<
1222	>
1223		if (i_is_Dipole .or. i_is_Quadrupole) then
1224	<	t_Row(1,atom1) = t_Row(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1225	<	t_Row(2,atom1) = t_Row(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1226	<	t_Row(3,atom1) = t_Row(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1224	>	t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1225	>	t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1226	>	t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1227		endif
1228	+	if (i_is_Quadrupole) then
1229	+	t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1230	+	t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1231	+	t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1232
1233	+	t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1234	+	t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1235	+	t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1236	+	endif
1237	+
1238		if (j_is_Dipole .or. j_is_Quadrupole) then
1239	<	t_Col(1,atom2) = t_Col(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1240	<	t_Col(2,atom2) = t_Col(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1241	<	t_Col(3,atom2) = t_Col(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1239	>	t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1240	>	t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1241	>	t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1242		endif
1243	+	if (j_is_Quadrupole) then
1244	+	t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1245	+	t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1246	+	t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1247
1248	+	t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1249	+	t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1250	+	t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1251	+	endif
1252	+
1253		#else
1254		f(1,atom1) = f(1,atom1) + dudx
1255		f(2,atom1) = f(2,atom1) + dudy
1256		f(3,atom1) = f(3,atom1) + dudz
1257	<
1257	>
1258		f(1,atom2) = f(1,atom2) - dudx
1259		f(2,atom2) = f(2,atom2) - dudy
1260		f(3,atom2) = f(3,atom2) - dudz
1261	<
1261	>
1262		if (i_is_Dipole .or. i_is_Quadrupole) then
1263	<	t(1,atom1) = t(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1264	<	t(2,atom1) = t(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1265	<	t(3,atom1) = t(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1263	>	t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1264	>	t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1265	>	t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1266		endif
1267	<
1267	>	if (i_is_Quadrupole) then
1268	>	t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1269	>	t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1270	>	t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1271	>
1272	>	t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1273	>	t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1274	>	t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1275	>	endif
1276	>
1277		if (j_is_Dipole .or. j_is_Quadrupole) then
1278	<	t(1,atom2) = t(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1279	<	t(2,atom2) = t(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1280	<	t(3,atom2) = t(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1278	>	t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1279	>	t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1280	>	t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1281		endif
1282	+	if (j_is_Quadrupole) then
1283	+	t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1284	+	t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1285	+	t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1286	+
1287	+	t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1288	+	t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1289	+	t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1290	+	endif
1291	+
1292		#endif
1293	<
1293	>
1294		#ifdef IS_MPI
1295		id1 = AtomRowToGlobal(atom1)
1296		id2 = AtomColToGlobal(atom2)
#	Line 624 | Line 1300 | contains
1300		#endif
1301
1302		if (molMembershipList(id1) .ne. molMembershipList(id2)) then
1303	<
1303	>
1304		fpair(1) = fpair(1) + dudx
1305		fpair(2) = fpair(2) + dudy
1306		fpair(3) = fpair(3) + dudz
#	Line 633 | Line 1309 | contains
1309
1310		return
1311		end subroutine doElectrostaticPair
1312	<
1312	>
1313	>	subroutine destroyElectrostaticTypes()
1314	>
1315	>	if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1316	>
1317	>	end subroutine destroyElectrostaticTypes
1318	>
1319	>	subroutine self_self(atom1, eFrame, mypot, t, do_pot)
1320	>	logical, intent(in) :: do_pot
1321	>	integer, intent(in) :: atom1
1322	>	integer :: atid1
1323	>	real(kind=dp), dimension(9,nLocal) :: eFrame
1324	>	real(kind=dp), dimension(3,nLocal) :: t
1325	>	real(kind=dp) :: mu1, c1
1326	>	real(kind=dp) :: preVal, epot, mypot
1327	>	real(kind=dp) :: eix, eiy, eiz
1328	>
1329	>	! this is a local only array, so we use the local atom type id's:
1330	>	atid1 = atid(atom1)
1331	>
1332	>	if (.not.summationMethodChecked) then
1333	>	call checkSummationMethod()
1334	>	endif
1335	>
1336	>	if (summationMethod .eq. REACTION_FIELD) then
1337	>	if (ElectrostaticMap(atid1)%is_Dipole) then
1338	>	mu1 = getDipoleMoment(atid1)
1339	>
1340	>	preVal = pre22 * preRF2 * mu1*mu1
1341	>	mypot = mypot - 0.5d0*preVal
1342	>
1343	>	! The self-correction term adds into the reaction field vector
1344	>
1345	>	eix = preVal * eFrame(3,atom1)
1346	>	eiy = preVal * eFrame(6,atom1)
1347	>	eiz = preVal * eFrame(9,atom1)
1348	>
1349	>	! once again, this is self-self, so only the local arrays are needed
1350	>	! even for MPI jobs:
1351	>
1352	>	t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1353	>	eFrame(9,atom1)*eiy
1354	>	t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1355	>	eFrame(3,atom1)*eiz
1356	>	t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1357	>	eFrame(6,atom1)*eix
1358	>
1359	>	endif
1360	>
1361	>	elseif (summationMethod .eq. UNDAMPED_WOLF) then
1362	>	if (ElectrostaticMap(atid1)%is_Charge) then
1363	>	c1 = getCharge(atid1)
1364	>
1365	>	mypot = mypot - (rcuti * 0.5_dp * c1 * c1)
1366	>	endif
1367	>
1368	>	elseif (summationMethod .eq. DAMPED_WOLF) then
1369	>	if (ElectrostaticMap(atid1)%is_Charge) then
1370	>	c1 = getCharge(atid1)
1371	>
1372	>	mypot = mypot - (constERFC * rcuti * 0.5_dp + &
1373	>	dampingAlpha*invRootPi) * c1 * c1
1374	>	endif
1375	>	endif
1376	>
1377	>	return
1378	>	end subroutine self_self
1379	>
1380	>	subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, &
1381	>	f, t, do_pot)
1382	>	logical, intent(in) :: do_pot
1383	>	integer, intent(in) :: atom1
1384	>	integer, intent(in) :: atom2
1385	>	logical :: i_is_Charge, j_is_Charge
1386	>	logical :: i_is_Dipole, j_is_Dipole
1387	>	integer :: atid1
1388	>	integer :: atid2
1389	>	real(kind=dp), intent(in) :: rij
1390	>	real(kind=dp), intent(in) :: sw
1391	>	real(kind=dp), intent(in), dimension(3) :: d
1392	>	real(kind=dp), intent(inout) :: vpair
1393	>	real(kind=dp), dimension(9,nLocal) :: eFrame
1394	>	real(kind=dp), dimension(3,nLocal) :: f
1395	>	real(kind=dp), dimension(3,nLocal) :: t
1396	>	real (kind = dp), dimension(3) :: duduz_i
1397	>	real (kind = dp), dimension(3) :: duduz_j
1398	>	real (kind = dp), dimension(3) :: uz_i
1399	>	real (kind = dp), dimension(3) :: uz_j
1400	>	real(kind=dp) :: q_i, q_j, mu_i, mu_j
1401	>	real(kind=dp) :: xhat, yhat, zhat
1402	>	real(kind=dp) :: ct_i, ct_j
1403	>	real(kind=dp) :: ri2, ri3, riji, vterm
1404	>	real(kind=dp) :: pref, preVal, rfVal, myPot
1405	>	real(kind=dp) :: dudx, dudy, dudz, dudr
1406	>
1407	>	if (.not.summationMethodChecked) then
1408	>	call checkSummationMethod()
1409	>	endif
1410	>
1411	>	dudx = 0.0d0
1412	>	dudy = 0.0d0
1413	>	dudz = 0.0d0
1414	>
1415	>	riji = 1.0d0/rij
1416	>
1417	>	xhat = d(1) * riji
1418	>	yhat = d(2) * riji
1419	>	zhat = d(3) * riji
1420	>
1421	>	! this is a local only array, so we use the local atom type id's:
1422	>	atid1 = atid(atom1)
1423	>	atid2 = atid(atom2)
1424	>	i_is_Charge = ElectrostaticMap(atid1)%is_Charge
1425	>	j_is_Charge = ElectrostaticMap(atid2)%is_Charge
1426	>	i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
1427	>	j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole
1428	>
1429	>	if (i_is_Charge.and.j_is_Charge) then
1430	>	q_i = ElectrostaticMap(atid1)%charge
1431	>	q_j = ElectrostaticMap(atid2)%charge
1432	>
1433	>	preVal = pre11 * q_i * q_j
1434	>	rfVal = preRF*rij*rij
1435	>	vterm = preVal * rfVal
1436	>
1437	>	myPot = myPot + sw*vterm
1438	>
1439	>	dudr  = sw*preVal * 2.0d0*rfVal*riji
1440	>
1441	>	dudx = dudx + dudr * xhat
1442	>	dudy = dudy + dudr * yhat
1443	>	dudz = dudz + dudr * zhat
1444	>
1445	>	elseif (i_is_Charge.and.j_is_Dipole) then
1446	>	q_i = ElectrostaticMap(atid1)%charge
1447	>	mu_j = ElectrostaticMap(atid2)%dipole_moment
1448	>	uz_j(1) = eFrame(3,atom2)
1449	>	uz_j(2) = eFrame(6,atom2)
1450	>	uz_j(3) = eFrame(9,atom2)
1451	>	ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
1452	>
1453	>	ri2 = riji * riji
1454	>	ri3 = ri2 * riji
1455	>
1456	>	pref = pre12 * q_i * mu_j
1457	>	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
1458	>	myPot = myPot + sw*vterm
1459	>
1460	>	dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1461	>	- preRF2*uz_j(1) )
1462	>	dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1463	>	- preRF2*uz_j(2) )
1464	>	dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1465	>	- preRF2*uz_j(3) )
1466	>
1467	>	duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
1468	>	duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij )
1469	>	duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij )
1470	>
1471	>	elseif (i_is_Dipole.and.j_is_Charge) then
1472	>	mu_i = ElectrostaticMap(atid1)%dipole_moment
1473	>	q_j = ElectrostaticMap(atid2)%charge
1474	>	uz_i(1) = eFrame(3,atom1)
1475	>	uz_i(2) = eFrame(6,atom1)
1476	>	uz_i(3) = eFrame(9,atom1)
1477	>	ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
1478	>
1479	>	ri2 = riji * riji
1480	>	ri3 = ri2 * riji
1481	>
1482	>	pref = pre12 * q_j * mu_i
1483	>	vterm = pref * ct_i * ( ri2 - preRF2*rij )
1484	>	myPot = myPot + sw*vterm
1485	>
1486	>	dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1487	>	- preRF2*uz_i(1) )
1488	>	dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1489	>	- preRF2*uz_i(2) )
1490	>	dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1491	>	- preRF2*uz_i(3) )
1492	>
1493	>	duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )
1494	>	duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij )
1495	>	duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij )
1496	>
1497	>	endif
1498	>
1499	>
1500	>	! accumulate the forces and torques resulting from the self term
1501	>	f(1,atom1) = f(1,atom1) + dudx
1502	>	f(2,atom1) = f(2,atom1) + dudy
1503	>	f(3,atom1) = f(3,atom1) + dudz
1504	>
1505	>	f(1,atom2) = f(1,atom2) - dudx
1506	>	f(2,atom2) = f(2,atom2) - dudy
1507	>	f(3,atom2) = f(3,atom2) - dudz
1508	>
1509	>	if (i_is_Dipole) then
1510	>	t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1511	>	t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1512	>	t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1513	>	elseif (j_is_Dipole) then
1514	>	t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1515	>	t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1516	>	t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1517	>	endif
1518	>
1519	>	return
1520	>	end subroutine rf_self_excludes
1521	>
1522		end module electrostatic_module

Diff Legend

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