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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 2548 by chrisfen, Thu Jan 12 04:13:46 2006 UTC

#	Line 40 | Line 40 | module electrostatic_module
40		!!
41
42		module electrostatic_module
43	<
43	>
44		use force_globals
45		use definitions
46		use atype_module
#	Line 54 | Line 54 | module electrostatic_module
54
55		PRIVATE
56
57	+
58	+	#define __FORTRAN90
59	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
60	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
61	+	#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h"
62	+
63	+
64		!! these prefactors convert the multipole interactions into kcal / mol
65		!! all were computed assuming distances are measured in angstroms
66		!! Charge-Charge, assuming charges are measured in electrons
#	Line 68 | Line 75 | module electrostatic_module
75		!! This unit is also known affectionately as an esu centi-barn.
76		real(kind=dp), parameter :: pre14 = 69.13373_dp
77
78	+	!! variables to handle different summation methods for long-range
79	+	!! electrostatics:
80	+	integer, save :: summationMethod = NONE
81	+	integer, save :: screeningMethod = UNDAMPED
82	+	logical, save :: summationMethodChecked = .false.
83	+	real(kind=DP), save :: defaultCutoff = 0.0_DP
84	+	real(kind=DP), save :: defaultCutoff2 = 0.0_DP
85	+	logical, save :: haveDefaultCutoff = .false.
86	+	real(kind=DP), save :: dampingAlpha = 0.0_DP
87	+	real(kind=DP), save :: alpha2 = 0.0_DP
88	+	logical, save :: haveDampingAlpha = .false.
89	+	real(kind=DP), save :: dielectric = 1.0_DP
90	+	logical, save :: haveDielectric = .false.
91	+	real(kind=DP), save :: constEXP = 0.0_DP
92	+	real(kind=dp), save :: rcuti = 0.0_DP
93	+	real(kind=dp), save :: rcuti2 = 0.0_DP
94	+	real(kind=dp), save :: rcuti3 = 0.0_DP
95	+	real(kind=dp), save :: rcuti4 = 0.0_DP
96	+	real(kind=dp), save :: alphaPi = 0.0_DP
97	+	real(kind=dp), save :: invRootPi = 0.0_DP
98	+	real(kind=dp), save :: rrf = 1.0_DP
99	+	real(kind=dp), save :: rt = 1.0_DP
100	+	real(kind=dp), save :: rrfsq = 1.0_DP
101	+	real(kind=dp), save :: preRF = 0.0_DP
102	+	real(kind=dp), save :: preRF2 = 0.0_DP
103	+	real(kind=dp), save :: f0 = 1.0_DP
104	+	real(kind=dp), save :: f1 = 1.0_DP
105	+	real(kind=dp), save :: f2 = 0.0_DP
106	+	real(kind=dp), save :: f3 = 0.0_DP
107	+	real(kind=dp), save :: f4 = 0.0_DP
108	+	real(kind=dp), save :: f0c = 1.0_DP
109	+	real(kind=dp), save :: f1c = 1.0_DP
110	+	real(kind=dp), save :: f2c = 0.0_DP
111	+	real(kind=dp), save :: f3c = 0.0_DP
112	+	real(kind=dp), save :: f4c = 0.0_DP
113	+
114	+	#if defined(__IFC) || defined(__PGI)
115	+	! error function for ifc version > 7.
116	+	double precision, external :: derfc
117	+	#endif
118	+
119	+	public :: setElectrostaticSumMethod
120	+	public :: setScreeningMethod
121	+	public :: setElectrostaticCutoffRadius
122	+	public :: setDampingAlpha
123	+	public :: setReactionFieldDielectric
124		public :: newElectrostaticType
125		public :: setCharge
126		public :: setDipoleMoment
#	Line 76 | Line 129 | module electrostatic_module
129		public :: doElectrostaticPair
130		public :: getCharge
131		public :: getDipoleMoment
132	+	public :: destroyElectrostaticTypes
133	+	public :: self_self
134	+	public :: rf_self_excludes
135
136		type :: Electrostatic
137		integer :: c_ident
#	Line 83 | Line 139 | module electrostatic_module
139		logical :: is_Dipole = .false.
140		logical :: is_SplitDipole = .false.
141		logical :: is_Quadrupole = .false.
142	+	logical :: is_Tap = .false.
143		real(kind=DP) :: charge = 0.0_DP
144		real(kind=DP) :: dipole_moment = 0.0_DP
145		real(kind=DP) :: split_dipole_distance = 0.0_DP
#	Line 93 | Line 150 | contains
150
151		contains
152
153	+	subroutine setElectrostaticSumMethod(the_ESM)
154	+	integer, intent(in) :: the_ESM
155	+
156	+	if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then
157	+	call handleError("setElectrostaticSumMethod", "Unsupported Summation Method")
158	+	endif
159	+
160	+	summationMethod = the_ESM
161	+
162	+	end subroutine setElectrostaticSumMethod
163	+
164	+	subroutine setScreeningMethod(the_SM)
165	+	integer, intent(in) :: the_SM
166	+	screeningMethod = the_SM
167	+	end subroutine setScreeningMethod
168	+
169	+	subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw)
170	+	real(kind=dp), intent(in) :: thisRcut
171	+	real(kind=dp), intent(in) :: thisRsw
172	+	defaultCutoff = thisRcut
173	+	defaultCutoff2 = defaultCutoff*defaultCutoff
174	+	rrf = defaultCutoff
175	+	rt = thisRsw
176	+	haveDefaultCutoff = .true.
177	+	end subroutine setElectrostaticCutoffRadius
178	+
179	+	subroutine setDampingAlpha(thisAlpha)
180	+	real(kind=dp), intent(in) :: thisAlpha
181	+	dampingAlpha = thisAlpha
182	+	alpha2 = dampingAlpha*dampingAlpha
183	+	haveDampingAlpha = .true.
184	+	end subroutine setDampingAlpha
185	+
186	+	subroutine setReactionFieldDielectric(thisDielectric)
187	+	real(kind=dp), intent(in) :: thisDielectric
188	+	dielectric = thisDielectric
189	+	haveDielectric = .true.
190	+	end subroutine setReactionFieldDielectric
191	+
192		subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
193	<	is_SplitDipole, is_Quadrupole, status)
194	<
193	>	is_SplitDipole, is_Quadrupole, is_Tap, status)
194	>
195		integer, intent(in) :: c_ident
196		logical, intent(in) :: is_Charge
197		logical, intent(in) :: is_Dipole
198		logical, intent(in) :: is_SplitDipole
199		logical, intent(in) :: is_Quadrupole
200	+	logical, intent(in) :: is_Tap
201		integer, intent(out) :: status
202		integer :: nAtypes, myATID, i, j
203
204		status = 0
205		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
206	<
206	>
207		!! Be simple-minded and assume that we need an ElectrostaticMap that
208		!! is the same size as the total number of atom types
209
210		if (.not.allocated(ElectrostaticMap)) then
211	<
211	>
212		nAtypes = getSize(atypes)
213	<
213	>
214		if (nAtypes == 0) then
215		status = -1
216		return
217		end if
218	<
218	>
219		if (.not. allocated(ElectrostaticMap)) then
220		allocate(ElectrostaticMap(nAtypes))
221		endif
222	<
222	>
223		end if
224
225		if (myATID .gt. size(ElectrostaticMap)) then
226		status = -1
227		return
228		endif
229	<
229	>
230		! set the values for ElectrostaticMap for this atom type:
231
232		ElectrostaticMap(myATID)%c_ident = c_ident
#	Line 137 | Line 234 | contains
234		ElectrostaticMap(myATID)%is_Dipole = is_Dipole
235		ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole
236		ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole
237	<
237	>	ElectrostaticMap(myATID)%is_Tap = is_Tap
238	>
239		end subroutine newElectrostaticType
240
241		subroutine setCharge(c_ident, charge, status)
#	Line 165 | Line 263 | contains
263		call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!")
264		status = -1
265		return
266	<	endif
266	>	endif
267
268		ElectrostaticMap(myATID)%charge = charge
269		end subroutine setCharge
#	Line 256 | Line 354 | contains
354		status = -1
355		return
356		endif
357	<
357	>
358		do i = 1, 3
359	<	ElectrostaticMap(myATID)%quadrupole_moments(i) = &
360	<	quadrupole_moments(i)
361	<	enddo
359	>	ElectrostaticMap(myATID)%quadrupole_moments(i) = &
360	>	quadrupole_moments(i)
361	>	enddo
362
363		end subroutine setQuadrupoleMoments
364
365	<
365	>
366		function getCharge(atid) result (c)
367		integer, intent(in) :: atid
368		integer :: localError
369		real(kind=dp) :: c
370	<
370	>
371		if (.not.allocated(ElectrostaticMap)) then
372		call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!")
373		return
374		end if
375	<
375	>
376		if (.not.ElectrostaticMap(atid)%is_Charge) then
377		call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!")
378		return
379		endif
380	<
380	>
381		c = ElectrostaticMap(atid)%charge
382		end function getCharge
383
#	Line 287 | Line 385 | contains
385		integer, intent(in) :: atid
386		integer :: localError
387		real(kind=dp) :: dm
388	<
388	>
389		if (.not.allocated(ElectrostaticMap)) then
390		call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!")
391		return
392		end if
393	<
393	>
394		if (.not.ElectrostaticMap(atid)%is_Dipole) then
395		call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!")
396		return
397		endif
398	<
398	>
399		dm = ElectrostaticMap(atid)%dipole_moment
400		end function getDipoleMoment
401
402	<	subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
403	<	vpair, fpair, pot, eFrame, f, t, do_pot)
404	<
402	>	subroutine checkSummationMethod()
403	>
404	>	if (.not.haveDefaultCutoff) then
405	>	call handleError("checkSummationMethod", "no Default Cutoff set!")
406	>	endif
407	>
408	>	rcuti = 1.0d0 / defaultCutoff
409	>	rcuti2 = rcuti*rcuti
410	>	rcuti3 = rcuti2*rcuti
411	>	rcuti4 = rcuti2*rcuti2
412	>
413	>	if (screeningMethod .eq. DAMPED) then
414	>	if (.not.haveDampingAlpha) then
415	>	call handleError("checkSummationMethod", "no Damping Alpha set!")
416	>	endif
417	>
418	>	if (.not.haveDefaultCutoff) then
419	>	call handleError("checkSummationMethod", "no Default Cutoff set!")
420	>	endif
421	>
422	>	constEXP = exp(-alpha2*defaultCutoff2)
423	>	invRootPi = 0.56418958354775628695d0
424	>	alphaPi = 2.0d0*dampingAlpha*invRootPi
425	>	f0c = derfc(dampingAlpha*defaultCutoff)
426	>	f1c = alphaPi*defaultCutoff*constEXP + f0c
427	>	f2c = alphaPi*2.0d0*alpha2*constEXP
428	>	f3c = alphaPi*2.0d0*alpha2*constEXP*defaultCutoff2*defaultCutoff
429	>	endif
430	>
431	>	if (summationMethod .eq. REACTION_FIELD) then
432	>	if (haveDielectric) then
433	>	defaultCutoff2 = defaultCutoff*defaultCutoff
434	>	preRF = (dielectric-1.0d0) / &
435	>	((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff)
436	>	preRF2 = 2.0d0*preRF
437	>	else
438	>	call handleError("checkSummationMethod", "Dielectric not set")
439	>	endif
440	>
441	>	endif
442	>
443	>	summationMethodChecked = .true.
444	>	end subroutine checkSummationMethod
445	>
446	>
447	>	subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, &
448	>	vpair, fpair, pot, eFrame, f, t, do_pot)
449	>
450		logical, intent(in) :: do_pot
451	<
451	>
452		integer, intent(in) :: atom1, atom2
453		integer :: localError
454
455	<	real(kind=dp), intent(in) :: rij, r2, sw
455	>	real(kind=dp), intent(in) :: rij, r2, sw, rcut
456		real(kind=dp), intent(in), dimension(3) :: d
457		real(kind=dp), intent(inout) :: vpair
458	<	real(kind=dp), intent(inout), dimension(3) :: fpair
458	>	real(kind=dp), intent(inout), dimension(3) :: fpair
459
460		real( kind = dp ) :: pot
461		real( kind = dp ), dimension(9,nLocal) :: eFrame
462		real( kind = dp ), dimension(3,nLocal) :: f
463	+	real( kind = dp ), dimension(3,nLocal) :: felec
464		real( kind = dp ), dimension(3,nLocal) :: t
321	–
322	–	real (kind = dp), dimension(3) :: ul_i
323	–	real (kind = dp), dimension(3) :: ul_j
465
466	+	real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
467	+	real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j
468	+	real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i
469	+	real (kind = dp), dimension(3) :: dudux_j, duduy_j, duduz_j
470	+
471		logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole
472		logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole
473	+	logical :: i_is_Tap, j_is_Tap
474		integer :: me1, me2, id1, id2
475		real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j
476	<	real (kind=dp) :: ct_i, ct_j, ct_ij, a1
476	>	real (kind=dp) :: qxx_i, qyy_i, qzz_i
477	>	real (kind=dp) :: qxx_j, qyy_j, qzz_j
478	>	real (kind=dp) :: cx_i, cy_i, cz_i
479	>	real (kind=dp) :: cx_j, cy_j, cz_j
480	>	real (kind=dp) :: cx2, cy2, cz2
481	>	real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1
482		real (kind=dp) :: riji, ri, ri2, ri3, ri4
483	<	real (kind=dp) :: pref, vterm, epot, dudr
483	>	real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
484		real (kind=dp) :: xhat, yhat, zhat
485		real (kind=dp) :: dudx, dudy, dudz
334	–	real (kind=dp) :: drdxj, drdyj, drdzj
335	–	real (kind=dp) :: duduix, duduiy, duduiz, dudujx, dudujy, dudujz
486		real (kind=dp) :: scale, sc2, bigR
487	+	real (kind=dp) :: varEXP
488	+	real (kind=dp) :: pot_term
489	+	real (kind=dp) :: preVal, rfVal
490	+	real (kind=dp) :: f13, f134
491
492		if (.not.allocated(ElectrostaticMap)) then
493		call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
494		return
495		end if
496
497	+	if (.not.summationMethodChecked) then
498	+	call checkSummationMethod()
499	+	endif
500	+
501		#ifdef IS_MPI
502		me1 = atid_Row(atom1)
503		me2 = atid_Col(atom2)
#	Line 351 | Line 509 | contains
509		!! some variables we'll need independent of electrostatic type:
510
511		riji = 1.0d0 / rij
512	<
512	>
513		xhat = d(1) * riji
514		yhat = d(2) * riji
515		zhat = d(3) * riji
516
359	–	drdxj = xhat
360	–	drdyj = yhat
361	–	drdzj = zhat
362	–
517		!! logicals
364	–
518		i_is_Charge = ElectrostaticMap(me1)%is_Charge
519		i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
520		i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole
521		i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole
522	+	i_is_Tap = ElectrostaticMap(me1)%is_Tap
523
524		j_is_Charge = ElectrostaticMap(me2)%is_Charge
525		j_is_Dipole = ElectrostaticMap(me2)%is_Dipole
526		j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole
527		j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole
528	+	j_is_Tap = ElectrostaticMap(me2)%is_Tap
529
530		if (i_is_Charge) then
531		q_i = ElectrostaticMap(me1)%charge
532		endif
533	<
533	>
534		if (i_is_Dipole) then
535		mu_i = ElectrostaticMap(me1)%dipole_moment
536		#ifdef IS_MPI
537	<	ul_i(1) = eFrame_Row(3,atom1)
538	<	ul_i(2) = eFrame_Row(6,atom1)
539	<	ul_i(3) = eFrame_Row(9,atom1)
537	>	uz_i(1) = eFrame_Row(3,atom1)
538	>	uz_i(2) = eFrame_Row(6,atom1)
539	>	uz_i(3) = eFrame_Row(9,atom1)
540		#else
541	<	ul_i(1) = eFrame(3,atom1)
542	<	ul_i(2) = eFrame(6,atom1)
543	<	ul_i(3) = eFrame(9,atom1)
541	>	uz_i(1) = eFrame(3,atom1)
542	>	uz_i(2) = eFrame(6,atom1)
543	>	uz_i(3) = eFrame(9,atom1)
544		#endif
545	<	ct_i = ul_i(1)*drdxj + ul_i(2)*drdyj + ul_i(3)*drdzj
545	>	ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
546
547		if (i_is_SplitDipole) then
548		d_i = ElectrostaticMap(me1)%split_dipole_distance
549		endif
550	<
550	>
551		endif
552
553	+	if (i_is_Quadrupole) then
554	+	qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1)
555	+	qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2)
556	+	qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3)
557	+	#ifdef IS_MPI
558	+	ux_i(1) = eFrame_Row(1,atom1)
559	+	ux_i(2) = eFrame_Row(4,atom1)
560	+	ux_i(3) = eFrame_Row(7,atom1)
561	+	uy_i(1) = eFrame_Row(2,atom1)
562	+	uy_i(2) = eFrame_Row(5,atom1)
563	+	uy_i(3) = eFrame_Row(8,atom1)
564	+	uz_i(1) = eFrame_Row(3,atom1)
565	+	uz_i(2) = eFrame_Row(6,atom1)
566	+	uz_i(3) = eFrame_Row(9,atom1)
567	+	#else
568	+	ux_i(1) = eFrame(1,atom1)
569	+	ux_i(2) = eFrame(4,atom1)
570	+	ux_i(3) = eFrame(7,atom1)
571	+	uy_i(1) = eFrame(2,atom1)
572	+	uy_i(2) = eFrame(5,atom1)
573	+	uy_i(3) = eFrame(8,atom1)
574	+	uz_i(1) = eFrame(3,atom1)
575	+	uz_i(2) = eFrame(6,atom1)
576	+	uz_i(3) = eFrame(9,atom1)
577	+	#endif
578	+	cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat
579	+	cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat
580	+	cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
581	+	endif
582	+
583		if (j_is_Charge) then
584		q_j = ElectrostaticMap(me2)%charge
585		endif
586	<
586	>
587		if (j_is_Dipole) then
588		mu_j = ElectrostaticMap(me2)%dipole_moment
589		#ifdef IS_MPI
590	<	ul_j(1) = eFrame_Col(3,atom2)
591	<	ul_j(2) = eFrame_Col(6,atom2)
592	<	ul_j(3) = eFrame_Col(9,atom2)
590	>	uz_j(1) = eFrame_Col(3,atom2)
591	>	uz_j(2) = eFrame_Col(6,atom2)
592	>	uz_j(3) = eFrame_Col(9,atom2)
593		#else
594	<	ul_j(1) = eFrame(3,atom2)
595	<	ul_j(2) = eFrame(6,atom2)
596	<	ul_j(3) = eFrame(9,atom2)
594	>	uz_j(1) = eFrame(3,atom2)
595	>	uz_j(2) = eFrame(6,atom2)
596	>	uz_j(3) = eFrame(9,atom2)
597		#endif
598	<	ct_j = ul_j(1)*drdxj + ul_j(2)*drdyj + ul_j(3)*drdzj
598	>	ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
599
600		if (j_is_SplitDipole) then
601		d_j = ElectrostaticMap(me2)%split_dipole_distance
602		endif
603		endif
604
605	+	if (j_is_Quadrupole) then
606	+	qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1)
607	+	qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2)
608	+	qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3)
609	+	#ifdef IS_MPI
610	+	ux_j(1) = eFrame_Col(1,atom2)
611	+	ux_j(2) = eFrame_Col(4,atom2)
612	+	ux_j(3) = eFrame_Col(7,atom2)
613	+	uy_j(1) = eFrame_Col(2,atom2)
614	+	uy_j(2) = eFrame_Col(5,atom2)
615	+	uy_j(3) = eFrame_Col(8,atom2)
616	+	uz_j(1) = eFrame_Col(3,atom2)
617	+	uz_j(2) = eFrame_Col(6,atom2)
618	+	uz_j(3) = eFrame_Col(9,atom2)
619	+	#else
620	+	ux_j(1) = eFrame(1,atom2)
621	+	ux_j(2) = eFrame(4,atom2)
622	+	ux_j(3) = eFrame(7,atom2)
623	+	uy_j(1) = eFrame(2,atom2)
624	+	uy_j(2) = eFrame(5,atom2)
625	+	uy_j(3) = eFrame(8,atom2)
626	+	uz_j(1) = eFrame(3,atom2)
627	+	uz_j(2) = eFrame(6,atom2)
628	+	uz_j(3) = eFrame(9,atom2)
629	+	#endif
630	+	cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat
631	+	cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
632	+	cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
633	+	endif
634	+
635		epot = 0.0_dp
636		dudx = 0.0_dp
637		dudy = 0.0_dp
638		dudz = 0.0_dp
639
640	<	duduix = 0.0_dp
641	<	duduiy = 0.0_dp
642	<	duduiz = 0.0_dp
640	>	dudux_i = 0.0_dp
641	>	duduy_i = 0.0_dp
642	>	duduz_i = 0.0_dp
643
644	<	dudujx = 0.0_dp
645	<	dudujy = 0.0_dp
646	<	dudujz = 0.0_dp
644	>	dudux_j = 0.0_dp
645	>	duduy_j = 0.0_dp
646	>	duduz_j = 0.0_dp
647
648		if (i_is_Charge) then
649
650		if (j_is_Charge) then
651	<
652	<	vterm = pre11 * q_i * q_j * riji
653	<	vpair = vpair + vterm
654	<	epot = epot + sw*vterm
440	<
441	<	dudr  = - sw * vterm * riji
442	<
443	<	dudx = dudx + dudr * drdxj
444	<	dudy = dudy + dudr * drdyj
445	<	dudz = dudz + dudr * drdzj
446	<
447	<	endif
448	<
449	<	if (j_is_Dipole) then
450	<
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
455	<	else
456	<	ri = riji
457	<	scale = 1.0_dp
651	>	if (screeningMethod .eq. DAMPED) then
652	>	f0 = derfc(dampingAlpha*rij)
653	>	varEXP = exp(-alpha2*rij*rij)
654	>	f1 = alphaPi*rij*varEXP + f0
655		endif
656
657	<	ri2 = ri * ri
461	<	ri3 = ri2 * ri
462	<	sc2 = scale * scale
463	<
464	<	pref = pre12 * q_i * mu_j
465	<	vterm = pref * ct_j * ri2 * scale
466	<	vpair = vpair + vterm
467	<	epot = epot + sw * vterm
657	>	preVal = pre11 * q_i * q_j
658
659	<	!! this has a + sign in the () because the rij vector is
660	<	!! r_j - r_i and the charge-dipole potential takes the origin
661	<	!! as the point dipole, which is atom j in this case.
662	<
473	<	dudx = dudx + pref * sw * ri3 * ( ul_j(1) + 3.0d0*ct_j*xhat*sc2)
474	<	dudy = dudy + pref * sw * ri3 * ( ul_j(2) + 3.0d0*ct_j*yhat*sc2)
475	<	dudz = dudz + pref * sw * ri3 * ( ul_j(3) + 3.0d0*ct_j*zhat*sc2)
476	<
477	<	dudujx = dudujx - pref * sw * ri2 * xhat * scale
478	<	dudujy = dudujy - pref * sw * ri2 * yhat * scale
479	<	dudujz = dudujz - pref * sw * ri2 * zhat * scale
480	<
481	<	endif
482	<
483	<	endif
659	>	if (summationMethod .eq. SHIFTED_POTENTIAL) then
660	>	vterm = preVal * (riji*f0 - rcuti*f0c)
661	>
662	>	dudr  = -sw * preVal * riji * riji * f1
663
664	<	if (i_is_Dipole) then
665	<
666	<	if (j_is_Charge) then
667	<
668	<	if (i_is_SplitDipole) then
669	<	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
670	<	ri = 1.0_dp / BigR
671	<	scale = rij * ri
664	>	elseif (summationMethod .eq. SHIFTED_FORCE) then
665	>	vterm = preVal * ( riji*f0 - rcuti*f0c + &
666	>	f1c*rcuti2*(rij-defaultCutoff) )
667	>
668	>	dudr  = -sw*preVal * (riji*riji*f1 - rcuti2*f1c)
669	>
670	>	elseif (summationMethod .eq. REACTION_FIELD) then
671	>	rfVal = preRF*rij*rij
672	>	vterm = preVal * ( riji + rfVal )
673	>
674	>	dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
675	>
676		else
677	<	ri = riji
678	<	scale = 1.0_dp
677	>	vterm = preVal * riji*f0
678	>
679	>	dudr  = - sw * preVal * riji*riji*f1
680	>
681		endif
682
498	–	ri2 = ri * ri
499	–	ri3 = ri2 * ri
500	–	sc2 = scale * scale
501	–
502	–	pref = pre12 * q_j * mu_i
503	–	vterm = pref * ct_i * ri2 * scale
683		vpair = vpair + vterm
684	<	epot = epot + sw * vterm
684	>	epot = epot + sw*vterm
685
686	<	dudx = dudx + pref * sw * ri3 * ( ul_i(1) - 3.0d0 * ct_i * xhat*sc2)
687	<	dudy = dudy + pref * sw * ri3 * ( ul_i(2) - 3.0d0 * ct_i * yhat*sc2)
688	<	dudz = dudz + pref * sw * ri3 * ( ul_i(3) - 3.0d0 * ct_i * zhat*sc2)
686	>	dudx = dudx + dudr * xhat
687	>	dudy = dudy + dudr * yhat
688	>	dudz = dudz + dudr * zhat
689
511	–	duduix = duduix + pref * sw * ri2 * xhat * scale
512	–	duduiy = duduiy + pref * sw * ri2 * yhat * scale
513	–	duduiz = duduiz + pref * sw * ri2 * zhat * scale
690		endif
691
692		if (j_is_Dipole) then
693	+	if (screeningMethod .eq. DAMPED) then
694	+	f0 = derfc(dampingAlpha*rij)
695	+	varEXP = exp(-alpha2*rij*rij)
696	+	f1 = alphaPi*rij*varEXP + f0
697	+	f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij
698	+	endif
699
700	<	if (i_is_SplitDipole) then
701	<	if (j_is_SplitDipole) then
702	<	BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
703	<	else
704	<	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
705	<	endif
706	<	ri = 1.0_dp / BigR
707	<	scale = rij * ri
700	>	pref = pre12 * q_i * mu_j
701	>
702	>	if (summationMethod .eq. REACTION_FIELD) then
703	>	ri2 = riji * riji
704	>	ri3 = ri2 * riji
705	>
706	>	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
707	>	vpair = vpair + vterm
708	>	epot = epot + sw*vterm
709	>
710	>	!! this has a + sign in the () because the rij vector is
711	>	!! r_j - r_i and the charge-dipole potential takes the origin
712	>	!! as the point dipole, which is atom j in this case.
713	>
714	>	dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - &
715	>	preRF2*uz_j(1) )
716	>	dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - &
717	>	preRF2*uz_j(2) )
718	>	dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - &
719	>	preRF2*uz_j(3) )
720	>	duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij )
721	>	duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij )
722	>	duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij )
723	>
724		else
725		if (j_is_SplitDipole) then
726		BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
727		ri = 1.0_dp / BigR
728	<	scale = rij * ri
729	<	else
728	>	scale = rij * ri
729	>	else
730		ri = riji
731		scale = 1.0_dp
732		endif
733	+
734	+	ri2 = ri * ri
735	+	ri3 = ri2 * ri
736	+	sc2 = scale * scale
737	+
738	+	pot_term =  ri2 * scale * f1
739	+	vterm = - pref * ct_j * pot_term
740	+	vpair = vpair + vterm
741	+	epot = epot + sw*vterm
742	+
743	+	!! this has a + sign in the () because the rij vector is
744	+	!! r_j - r_i and the charge-dipole potential takes the origin
745	+	!! as the point dipole, which is atom j in this case.
746	+
747	+	dudx = dudx - sw*pref * ri3 * ( uz_j(1)*f1 - &
748	+	ct_j*xhat*sc2*( 3.0d0*f1 + f3 ) )
749	+	dudy = dudy - sw*pref * ri3 * ( uz_j(2)*f1 - &
750	+	ct_j*yhat*sc2*( 3.0d0*f1 + f3 ) )
751	+	dudz = dudz - sw*pref * ri3 * ( uz_j(3)*f1 - &
752	+	ct_j*zhat*sc2*( 3.0d0*f1 + f3 ) )
753	+
754	+	duduz_j(1) = duduz_j(1) - sw*pref * pot_term * xhat
755	+	duduz_j(2) = duduz_j(2) - sw*pref * pot_term * yhat
756	+	duduz_j(3) = duduz_j(3) - sw*pref * pot_term * zhat
757	+
758		endif
759	+	endif
760
761	<	ct_ij = ul_i(1)*ul_j(1) + ul_i(2)*ul_j(2) + ul_i(3)*ul_j(3)
761	>	if (j_is_Quadrupole) then
762	>	if (screeningMethod .eq. DAMPED) then
763	>	f0 = derfc(dampingAlpha*rij)
764	>	varEXP = exp(-alpha2*rij*rij)
765	>	f1 = alphaPi*rij*varEXP + f0
766	>	f2 = alphaPi*2.0d0*alpha2*varEXP
767	>	f3 = f2*rij*rij*rij
768	>	f4 = 2.0d0*alpha2*f2*rij
769	>	endif
770
771	<	ri2 = ri * ri
772	<	ri3 = ri2 * ri
771	>	ri2 = riji * riji
772	>	ri3 = ri2 * riji
773		ri4 = ri2 * ri2
774	<	sc2 = scale * scale
774	>	cx2 = cx_j * cx_j
775	>	cy2 = cy_j * cy_j
776	>	cz2 = cz_j * cz_j
777
778	<	pref = pre22 * mu_i * mu_j
779	<	vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
778	>	pref =  pre14 * q_i / 3.0_dp
779	>	pot_term = ri3*(qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
780	>	qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
781	>	qzz_j * (3.0_dp*cz2 - 1.0_dp))
782	>	vterm = pref * (pot_term*f1 + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f2)
783		vpair = vpair + vterm
784	<	epot = epot + sw * vterm
784	>	epot = epot + sw*vterm
785
786	<	a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
786	>	dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + &
787	>	sw*pref*ri4 * ( &
788	>	qxx_j*(2.0_dp*cx_j*ux_j(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + &
789	>	qyy_j*(2.0_dp*cy_j*uy_j(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + &
790	>	qzz_j*(2.0_dp*cz_j*uz_j(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) ) &
791	>	+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
792	>	dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + &
793	>	sw*pref*ri4 * ( &
794	>	qxx_j*(2.0_dp*cx_j*ux_j(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + &
795	>	qyy_j*(2.0_dp*cy_j*uy_j(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + &
796	>	qzz_j*(2.0_dp*cz_j*uz_j(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) ) &
797	>	+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
798	>	dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + &
799	>	sw*pref*ri4 * ( &
800	>	qxx_j*(2.0_dp*cx_j*ux_j(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + &
801	>	qyy_j*(2.0_dp*cy_j*uy_j(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + &
802	>	qzz_j*(2.0_dp*cz_j*uz_j(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) ) &
803	>	+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
804	>
805	>	dudux_j(1) = dudux_j(1) + sw*pref*ri3*( (qxx_j*2.0_dp*cx_j*xhat) &
806	>	* (3.0d0*f1 + f3) )
807	>	dudux_j(2) = dudux_j(2) + sw*pref*ri3*( (qxx_j*2.0_dp*cx_j*yhat) &
808	>	* (3.0d0*f1 + f3) )
809	>	dudux_j(3) = dudux_j(3) + sw*pref*ri3*( (qxx_j*2.0_dp*cx_j*zhat) &
810	>	* (3.0d0*f1 + f3) )
811	>
812	>	duduy_j(1) = duduy_j(1) + sw*pref*ri3*( (qyy_j*2.0_dp*cy_j*xhat) &
813	>	* (3.0d0*f1 + f3) )
814	>	duduy_j(2) = duduy_j(2) + sw*pref*ri3*( (qyy_j*2.0_dp*cy_j*yhat) &
815	>	* (3.0d0*f1 + f3) )
816	>	duduy_j(3) = duduy_j(3) + sw*pref*ri3*( (qyy_j*2.0_dp*cy_j*zhat) &
817	>	* (3.0d0*f1 + f3) )
818	>
819	>	duduz_j(1) = duduz_j(1) + sw*pref*ri3*( (qzz_j*2.0_dp*cz_j*xhat) &
820	>	* (3.0d0*f1 + f3) )
821	>	duduz_j(2) = duduz_j(2) + sw*pref*ri3*( (qzz_j*2.0_dp*cz_j*yhat) &
822	>	* (3.0d0*f1 + f3) )
823	>	duduz_j(3) = duduz_j(3) + sw*pref*ri3*( (qzz_j*2.0_dp*cz_j*zhat) &
824	>	* (3.0d0*f1 + f3) )
825	>
826	>	endif
827	>	endif
828	>
829	>	if (i_is_Dipole) then
830
831	<	dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*ul_j(1)-ct_j*ul_i(1))
832	<	dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*ul_j(2)-ct_j*ul_i(2))
833	<	dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*ul_j(3)-ct_j*ul_i(3))
834	<
835	<	duduix = duduix + pref*sw*ri3*(ul_j(1) - 3.0d0*ct_j*xhat*sc2)
836	<	duduiy = duduiy + pref*sw*ri3*(ul_j(2) - 3.0d0*ct_j*yhat*sc2)
837	<	duduiz = duduiz + pref*sw*ri3*(ul_j(3) - 3.0d0*ct_j*zhat*sc2)
838	<
839	<	dudujx = dudujx + pref*sw*ri3*(ul_i(1) - 3.0d0*ct_i*xhat*sc2)
840	<	dudujy = dudujy + pref*sw*ri3*(ul_i(2) - 3.0d0*ct_i*yhat*sc2)
841	<	dudujz = dudujz + pref*sw*ri3*(ul_i(3) - 3.0d0*ct_i*zhat*sc2)
831	>	if (j_is_Charge) then
832	>	if (screeningMethod .eq. DAMPED) then
833	>	f0 = derfc(dampingAlpha*rij)
834	>	varEXP = exp(-alpha2*rij*rij)
835	>	f1 = alphaPi*rij*varEXP + f0
836	>	f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij
837	>	endif
838	>
839	>	pref = pre12 * q_j * mu_i
840	>
841	>	if (summationMethod .eq. SHIFTED_POTENTIAL) then
842	>	ri2 = riji * riji
843	>	ri3 = ri2 * riji
844	>
845	>	pot_term = ri2*f1 - rcuti2*f1c
846	>	vterm = pref * ct_i * pot_term
847	>	vpair = vpair + vterm
848	>	epot = epot + sw*vterm
849	>
850	>	dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) )
851	>	dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) )
852	>	dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) )
853	>
854	>	duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
855	>	duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
856	>	duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
857	>
858	>	elseif (summationMethod .eq. SHIFTED_FORCE) then
859	>	ri2 = riji * riji
860	>	ri3 = ri2 * riji
861	>
862	>	!! might need a -(f1c-f0c) or dct_i/dr in the derivative term...
863	>	pot_term = ri2*f1 - rcuti2*f1c + &
864	>	(2.0d0*rcuti3*f1c + f2c)*( rij - defaultCutoff )
865	>	vterm = pref * ct_i * pot_term
866	>	vpair = vpair + vterm
867	>	epot = epot + sw*vterm
868	>
869	>	dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) &
870	>	- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
871	>	dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) &
872	>	- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
873	>	dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) &
874	>	- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
875	>
876	>	duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
877	>	duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
878	>	duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
879	>
880	>	elseif (summationMethod .eq. REACTION_FIELD) then
881	>	ri2 = riji * riji
882	>	ri3 = ri2 * riji
883	>
884	>	vterm = pref * ct_i * ( ri2 - preRF2*rij )
885	>	vpair = vpair + vterm
886	>	epot = epot + sw*vterm
887	>
888	>	dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - &
889	>	preRF2*uz_i(1) )
890	>	dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - &
891	>	preRF2*uz_i(2) )
892	>	dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - &
893	>	preRF2*uz_i(3) )
894	>
895	>	duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij )
896	>	duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij )
897	>	duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij )
898	>
899	>	else
900	>	if (i_is_SplitDipole) then
901	>	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
902	>	ri = 1.0_dp / BigR
903	>	scale = rij * ri
904	>	else
905	>	ri = riji
906	>	scale = 1.0_dp
907	>	endif
908	>
909	>	ri2 = ri * ri
910	>	ri3 = ri2 * ri
911	>	sc2 = scale * scale
912	>
913	>	pot_term = ri2 * f1 * scale
914	>	vterm = pref * ct_i * pot_term
915	>	vpair = vpair + vterm
916	>	epot = epot + sw*vterm
917	>
918	>	dudx = dudx + sw*pref * ri3 * ( uz_i(1)*f1 - &
919	>	ct_i*xhat*sc2*( 3.0d0*f1 + f3 ) )
920	>	dudy = dudy + sw*pref * ri3 * ( uz_i(2)*f1 - &
921	>	ct_i*yhat*sc2*( 3.0d0*f1 + f3 ) )
922	>	dudz = dudz + sw*pref * ri3 * ( uz_i(3)*f1 - &
923	>	ct_i*zhat*sc2*( 3.0d0*f1 + f3 ) )
924	>
925	>	duduz_i(1) = duduz_i(1) + sw*pref * pot_term * xhat
926	>	duduz_i(2) = duduz_i(2) + sw*pref * pot_term * yhat
927	>	duduz_i(3) = duduz_i(3) + sw*pref * pot_term * zhat
928	>	endif
929		endif
930	+
931	+	if (j_is_Dipole) then
932	+	if (screeningMethod .eq. DAMPED) then
933	+	f0 = derfc(dampingAlpha*rij)
934	+	varEXP = exp(-alpha2*rij*rij)
935	+	f1 = alphaPi*rij*varEXP + f0
936	+	f2 = alphaPi*2.0d0*alpha2*varEXP
937	+	f3 = f2*rij*rij*rij
938	+	f4 = 2.0d0*alpha2*f3*rij*rij
939	+	endif
940
941	+	ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
942	+
943	+	ri2 = riji * riji
944	+	ri3 = ri2 * riji
945	+	ri4 = ri2 * ri2
946	+
947	+	pref = pre22 * mu_i * mu_j
948	+
949	+	if (summationMethod .eq. REACTION_FIELD) then
950	+	vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - &
951	+	preRF2*ct_ij )
952	+	vpair = vpair + vterm
953	+	epot = epot + sw*vterm
954	+
955	+	a1 = 5.0d0 * ct_i * ct_j - ct_ij
956	+
957	+	dudx = dudx + sw*pref*3.0d0*ri4 &
958	+	* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
959	+	dudy = dudy + sw*pref*3.0d0*ri4 &
960	+	* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
961	+	dudz = dudz + sw*pref*3.0d0*ri4 &
962	+	* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
963	+
964	+	duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
965	+	- preRF2*uz_j(1))
966	+	duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
967	+	- preRF2*uz_j(2))
968	+	duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
969	+	- preRF2*uz_j(3))
970	+	duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
971	+	- preRF2*uz_i(1))
972	+	duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
973	+	- preRF2*uz_i(2))
974	+	duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
975	+	- preRF2*uz_i(3))
976	+
977	+	else
978	+	if (i_is_SplitDipole) then
979	+	if (j_is_SplitDipole) then
980	+	BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
981	+	else
982	+	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
983	+	endif
984	+	ri = 1.0_dp / BigR
985	+	scale = rij * ri
986	+	else
987	+	if (j_is_SplitDipole) then
988	+	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
989	+	ri = 1.0_dp / BigR
990	+	scale = rij * ri
991	+	else
992	+	ri = riji
993	+	scale = 1.0_dp
994	+	endif
995	+	endif
996	+
997	+	sc2 = scale * scale
998	+
999	+	pot_term = (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
1000	+	vterm = pref * ( ri3*pot_term*f1 + (ct_i * ct_j)*f2 )
1001	+	vpair = vpair + vterm
1002	+	epot = epot + sw*vterm
1003	+
1004	+	f13 = f1+f3
1005	+	f134 = f13 + f4
1006	+
1007	+	!!$             dudx = dudx + sw*pref * ( ri4*scale*( &
1008	+	!!$                  3.0d0*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))*f1 &
1009	+	!!$                  - pot_term*f3) &
1010	+	!!$                  + 2.0d0*ct_i*ct_j*xhat*(ct_i*uz_j(1)+ct_j*uz_i(1))*f3 &
1011	+	!!$                  + (ct_i * ct_j)*f4 )
1012	+	!!$             dudy = dudy + sw*pref * ( ri4*scale*( &
1013	+	!!$                  3.0d0*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))*f1 &
1014	+	!!$                  - pot_term*f3) &
1015	+	!!$                  + 2.0d0*ct_i*ct_j*yhat*(ct_i*uz_j(2)+ct_j*uz_i(2))*f3 &
1016	+	!!$                  + (ct_i * ct_j)*f4 )
1017	+	!!$             dudz = dudz + sw*pref * ( ri4*scale*( &
1018	+	!!$                  3.0d0*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))*f1 &
1019	+	!!$                  - pot_term*f3) &
1020	+	!!$                  + 2.0d0*ct_i*ct_j*zhat*(ct_i*uz_j(3)+ct_j*uz_i(3))*f3 &
1021	+	!!$                  + (ct_i * ct_j)*f4 )
1022	+
1023	+	dudx = dudx + sw*pref * ( ri4*scale*( &
1024	+	15.0d0*(ct_i * ct_j * sc2)*xhat*f134 - &
1025	+	3.0d0*(ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*f134) )
1026	+	dudy = dudy + sw*pref * ( ri4*scale*( &
1027	+	15.0d0*(ct_i * ct_j * sc2)*yhat*f134 - &
1028	+	3.0d0*(ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*f134) )
1029	+	dudz = dudz + sw*pref * ( ri4*scale*( &
1030	+	15.0d0*(ct_i * ct_j * sc2)*zhat*f134 - &
1031	+	3.0d0*(ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*f134) )
1032	+
1033	+	duduz_i(1) = duduz_i(1) + sw*pref * &
1034	+	( ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)*f1 + (ct_j*xhat)*f2 )
1035	+	duduz_i(2) = duduz_i(2) + sw*pref * &
1036	+	( ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)*f1 + (ct_j*yhat)*f2 )
1037	+	duduz_i(3) = duduz_i(3) + sw*pref * &
1038	+	( ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)*f1 + (ct_j*zhat)*f2 )
1039	+
1040	+	duduz_j(1) = duduz_j(1) + sw*pref * &
1041	+	( ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)*f1 + (ct_i*xhat)*f2 )
1042	+	duduz_j(2) = duduz_j(2) + sw*pref * &
1043	+	( ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)*f1 + (ct_i*yhat)*f2 )
1044	+	duduz_j(3) = duduz_j(3) + sw*pref * &
1045	+	( ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)*f1 + (ct_i*zhat)*f2 )
1046	+	endif
1047	+	endif
1048		endif
1049	<
1049	>
1050	>	if (i_is_Quadrupole) then
1051	>	if (j_is_Charge) then
1052	>	if (screeningMethod .eq. DAMPED) then
1053	>	f0 = derfc(dampingAlpha*rij)
1054	>	varEXP = exp(-alpha2*rij*rij)
1055	>	f1 = alphaPi*rij*varEXP + f0
1056	>	f2 = alphaPi*2.0d0*alpha2*varEXP
1057	>	f3 = f2*rij*rij*rij
1058	>	f4 = 2.0d0*alpha2*f2*rij
1059	>	endif
1060	>
1061	>	ri2 = riji * riji
1062	>	ri3 = ri2 * riji
1063	>	ri4 = ri2 * ri2
1064	>	cx2 = cx_i * cx_i
1065	>	cy2 = cy_i * cy_i
1066	>	cz2 = cz_i * cz_i
1067	>
1068	>	pref = pre14 * q_j / 3.0_dp
1069	>	pot_term = ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1070	>	qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1071	>	qzz_i * (3.0_dp*cz2 - 1.0_dp))
1072	>	vterm = pref * (pot_term*f1 + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f2)
1073	>	vpair = vpair + vterm
1074	>	epot = epot + sw*vterm
1075	>
1076	>	dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + &
1077	>	sw*pref*ri4 * ( &
1078	>	qxx_i*(2.0_dp*cx_i*ux_i(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + &
1079	>	qyy_i*(2.0_dp*cy_i*uy_i(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + &
1080	>	qzz_i*(2.0_dp*cz_i*uz_i(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) ) &
1081	>	+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1082	>	dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + &
1083	>	sw*pref*ri4 * ( &
1084	>	qxx_i*(2.0_dp*cx_i*ux_i(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + &
1085	>	qyy_i*(2.0_dp*cy_i*uy_i(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + &
1086	>	qzz_i*(2.0_dp*cz_i*uz_i(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) ) &
1087	>	+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1088	>	dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + &
1089	>	sw*pref*ri4 * ( &
1090	>	qxx_i*(2.0_dp*cx_i*ux_i(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + &
1091	>	qyy_i*(2.0_dp*cy_i*uy_i(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + &
1092	>	qzz_i*(2.0_dp*cz_i*uz_i(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) ) &
1093	>	+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1094	>
1095	>	dudux_i(1) = dudux_i(1) + sw*pref*( ri3*(qxx_i*2.0_dp*cx_i*xhat) &
1096	>	* (3.0d0*f1 + f3) )
1097	>	dudux_i(2) = dudux_i(2) + sw*pref*( ri3*(qxx_i*2.0_dp*cx_i*yhat) &
1098	>	* (3.0d0*f1 + f3) )
1099	>	dudux_i(3) = dudux_i(3) + sw*pref*( ri3*(qxx_i*2.0_dp*cx_i*zhat) &
1100	>	* (3.0d0*f1 + f3) )
1101	>
1102	>	duduy_i(1) = duduy_i(1) + sw*pref*( ri3*(qyy_i*2.0_dp*cy_i*xhat) &
1103	>	* (3.0d0*f1 + f3) )
1104	>	duduy_i(2) = duduy_i(2) + sw*pref*( ri3*(qyy_i*2.0_dp*cy_i*yhat) &
1105	>	* (3.0d0*f1 + f3) )
1106	>	duduy_i(3) = duduy_i(3) + sw*pref*( ri3*(qyy_i*2.0_dp*cy_i*zhat) &
1107	>	* (3.0d0*f1 + f3) )
1108	>
1109	>	duduz_i(1) = duduz_i(1) + sw*pref*( ri3*(qzz_i*2.0_dp*cz_i*xhat) &
1110	>	* (3.0d0*f1 + f3) )
1111	>	duduz_i(2) = duduz_i(2) + sw*pref*( ri3*(qzz_i*2.0_dp*cz_i*yhat) &
1112	>	* (3.0d0*f1 + f3) )
1113	>	duduz_i(3) = duduz_i(3) + sw*pref*( ri3*(qzz_i*2.0_dp*cz_i*zhat) &
1114	>	* (3.0d0*f1 + f3) )
1115	>
1116	>	endif
1117	>	endif
1118	>
1119	>
1120		if (do_pot) then
1121		#ifdef IS_MPI
1122	<	pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
1123	<	pot_col(atom2) = pot_col(atom2) + 0.5d0*epot
1122	>	pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot
1123	>	pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot
1124		#else
1125		pot = pot + epot
1126		#endif
1127		endif
1128	<
1128	>
1129		#ifdef IS_MPI
1130		f_Row(1,atom1) = f_Row(1,atom1) + dudx
1131		f_Row(2,atom1) = f_Row(2,atom1) + dudy
1132		f_Row(3,atom1) = f_Row(3,atom1) + dudz
1133	<
1133	>
1134		f_Col(1,atom2) = f_Col(1,atom2) - dudx
1135		f_Col(2,atom2) = f_Col(2,atom2) - dudy
1136		f_Col(3,atom2) = f_Col(3,atom2) - dudz
1137	<
1137	>
1138		if (i_is_Dipole .or. i_is_Quadrupole) then
1139	<	t_Row(1,atom1) = t_Row(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1140	<	t_Row(2,atom1) = t_Row(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1141	<	t_Row(3,atom1) = t_Row(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1139	>	t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1140	>	t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1141	>	t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1142		endif
1143	+	if (i_is_Quadrupole) then
1144	+	t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1145	+	t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1146	+	t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1147
1148	+	t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1149	+	t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1150	+	t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1151	+	endif
1152	+
1153		if (j_is_Dipole .or. j_is_Quadrupole) then
1154	<	t_Col(1,atom2) = t_Col(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1155	<	t_Col(2,atom2) = t_Col(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1156	<	t_Col(3,atom2) = t_Col(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1154	>	t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1155	>	t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1156	>	t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1157		endif
1158	+	if (j_is_Quadrupole) then
1159	+	t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1160	+	t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1161	+	t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1162
1163	+	t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1164	+	t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1165	+	t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1166	+	endif
1167	+
1168		#else
1169		f(1,atom1) = f(1,atom1) + dudx
1170		f(2,atom1) = f(2,atom1) + dudy
1171		f(3,atom1) = f(3,atom1) + dudz
1172	<
1172	>
1173		f(1,atom2) = f(1,atom2) - dudx
1174		f(2,atom2) = f(2,atom2) - dudy
1175		f(3,atom2) = f(3,atom2) - dudz
1176	<
1176	>
1177		if (i_is_Dipole .or. i_is_Quadrupole) then
1178	<	t(1,atom1) = t(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1179	<	t(2,atom1) = t(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1180	<	t(3,atom1) = t(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1178	>	t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1179	>	t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1180	>	t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1181		endif
1182	<
1182	>	if (i_is_Quadrupole) then
1183	>	t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1184	>	t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1185	>	t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1186	>
1187	>	t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1188	>	t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1189	>	t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1190	>	endif
1191	>
1192		if (j_is_Dipole .or. j_is_Quadrupole) then
1193	<	t(1,atom2) = t(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1194	<	t(2,atom2) = t(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1195	<	t(3,atom2) = t(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1193	>	t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1194	>	t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1195	>	t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1196		endif
1197	+	if (j_is_Quadrupole) then
1198	+	t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1199	+	t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1200	+	t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1201	+
1202	+	t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1203	+	t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1204	+	t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1205	+	endif
1206	+
1207		#endif
1208	<
1208	>
1209		#ifdef IS_MPI
1210		id1 = AtomRowToGlobal(atom1)
1211		id2 = AtomColToGlobal(atom2)
#	Line 624 | Line 1215 | contains
1215		#endif
1216
1217		if (molMembershipList(id1) .ne. molMembershipList(id2)) then
1218	<
1218	>
1219		fpair(1) = fpair(1) + dudx
1220		fpair(2) = fpair(2) + dudy
1221		fpair(3) = fpair(3) + dudz
#	Line 633 | Line 1224 | contains
1224
1225		return
1226		end subroutine doElectrostaticPair
1227	<
1227	>
1228	>	subroutine destroyElectrostaticTypes()
1229	>
1230	>	if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1231	>
1232	>	end subroutine destroyElectrostaticTypes
1233	>
1234	>	subroutine self_self(atom1, eFrame, mypot, t, do_pot)
1235	>	logical, intent(in) :: do_pot
1236	>	integer, intent(in) :: atom1
1237	>	integer :: atid1
1238	>	real(kind=dp), dimension(9,nLocal) :: eFrame
1239	>	real(kind=dp), dimension(3,nLocal) :: t
1240	>	real(kind=dp) :: mu1, c1
1241	>	real(kind=dp) :: preVal, epot, mypot
1242	>	real(kind=dp) :: eix, eiy, eiz
1243	>
1244	>	! this is a local only array, so we use the local atom type id's:
1245	>	atid1 = atid(atom1)
1246	>
1247	>	if (.not.summationMethodChecked) then
1248	>	call checkSummationMethod()
1249	>	endif
1250	>
1251	>	if (summationMethod .eq. REACTION_FIELD) then
1252	>	if (ElectrostaticMap(atid1)%is_Dipole) then
1253	>	mu1 = getDipoleMoment(atid1)
1254	>
1255	>	preVal = pre22 * preRF2 * mu1*mu1
1256	>	mypot = mypot - 0.5d0*preVal
1257	>
1258	>	! The self-correction term adds into the reaction field vector
1259	>
1260	>	eix = preVal * eFrame(3,atom1)
1261	>	eiy = preVal * eFrame(6,atom1)
1262	>	eiz = preVal * eFrame(9,atom1)
1263	>
1264	>	! once again, this is self-self, so only the local arrays are needed
1265	>	! even for MPI jobs:
1266	>
1267	>	t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1268	>	eFrame(9,atom1)*eiy
1269	>	t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1270	>	eFrame(3,atom1)*eiz
1271	>	t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1272	>	eFrame(6,atom1)*eix
1273	>
1274	>	endif
1275	>
1276	>	elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. &
1277	>	(summationMethod .eq. SHIFTED_POTENTIAL) ) then
1278	>	if (ElectrostaticMap(atid1)%is_Charge) then
1279	>	c1 = getCharge(atid1)
1280	>
1281	>	if (screeningMethod .eq. DAMPED) then
1282	>	mypot = mypot - (f0c * rcuti * 0.5_dp + &
1283	>	dampingAlpha*invRootPi) * c1 * c1
1284	>
1285	>	else
1286	>	mypot = mypot - (rcuti * 0.5_dp * c1 * c1)
1287	>
1288	>	endif
1289	>	endif
1290	>	endif
1291	>
1292	>	return
1293	>	end subroutine self_self
1294	>
1295	>	subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, &
1296	>	f, t, do_pot)
1297	>	logical, intent(in) :: do_pot
1298	>	integer, intent(in) :: atom1
1299	>	integer, intent(in) :: atom2
1300	>	logical :: i_is_Charge, j_is_Charge
1301	>	logical :: i_is_Dipole, j_is_Dipole
1302	>	integer :: atid1
1303	>	integer :: atid2
1304	>	real(kind=dp), intent(in) :: rij
1305	>	real(kind=dp), intent(in) :: sw
1306	>	real(kind=dp), intent(in), dimension(3) :: d
1307	>	real(kind=dp), intent(inout) :: vpair
1308	>	real(kind=dp), dimension(9,nLocal) :: eFrame
1309	>	real(kind=dp), dimension(3,nLocal) :: f
1310	>	real(kind=dp), dimension(3,nLocal) :: t
1311	>	real (kind = dp), dimension(3) :: duduz_i
1312	>	real (kind = dp), dimension(3) :: duduz_j
1313	>	real (kind = dp), dimension(3) :: uz_i
1314	>	real (kind = dp), dimension(3) :: uz_j
1315	>	real(kind=dp) :: q_i, q_j, mu_i, mu_j
1316	>	real(kind=dp) :: xhat, yhat, zhat
1317	>	real(kind=dp) :: ct_i, ct_j
1318	>	real(kind=dp) :: ri2, ri3, riji, vterm
1319	>	real(kind=dp) :: pref, preVal, rfVal, myPot
1320	>	real(kind=dp) :: dudx, dudy, dudz, dudr
1321	>
1322	>	if (.not.summationMethodChecked) then
1323	>	call checkSummationMethod()
1324	>	endif
1325	>
1326	>	dudx = 0.0d0
1327	>	dudy = 0.0d0
1328	>	dudz = 0.0d0
1329	>
1330	>	riji = 1.0d0/rij
1331	>
1332	>	xhat = d(1) * riji
1333	>	yhat = d(2) * riji
1334	>	zhat = d(3) * riji
1335	>
1336	>	! this is a local only array, so we use the local atom type id's:
1337	>	atid1 = atid(atom1)
1338	>	atid2 = atid(atom2)
1339	>	i_is_Charge = ElectrostaticMap(atid1)%is_Charge
1340	>	j_is_Charge = ElectrostaticMap(atid2)%is_Charge
1341	>	i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
1342	>	j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole
1343	>
1344	>	if (i_is_Charge.and.j_is_Charge) then
1345	>	q_i = ElectrostaticMap(atid1)%charge
1346	>	q_j = ElectrostaticMap(atid2)%charge
1347	>
1348	>	preVal = pre11 * q_i * q_j
1349	>	rfVal = preRF*rij*rij
1350	>	vterm = preVal * rfVal
1351	>
1352	>	myPot = myPot + sw*vterm
1353	>
1354	>	dudr  = sw*preVal * 2.0d0*rfVal*riji
1355	>
1356	>	dudx = dudx + dudr * xhat
1357	>	dudy = dudy + dudr * yhat
1358	>	dudz = dudz + dudr * zhat
1359	>
1360	>	elseif (i_is_Charge.and.j_is_Dipole) then
1361	>	q_i = ElectrostaticMap(atid1)%charge
1362	>	mu_j = ElectrostaticMap(atid2)%dipole_moment
1363	>	uz_j(1) = eFrame(3,atom2)
1364	>	uz_j(2) = eFrame(6,atom2)
1365	>	uz_j(3) = eFrame(9,atom2)
1366	>	ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
1367	>
1368	>	ri2 = riji * riji
1369	>	ri3 = ri2 * riji
1370	>
1371	>	pref = pre12 * q_i * mu_j
1372	>	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
1373	>	myPot = myPot + sw*vterm
1374	>
1375	>	dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1376	>	- preRF2*uz_j(1) )
1377	>	dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1378	>	- preRF2*uz_j(2) )
1379	>	dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1380	>	- preRF2*uz_j(3) )
1381	>
1382	>	duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
1383	>	duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij )
1384	>	duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij )
1385	>
1386	>	elseif (i_is_Dipole.and.j_is_Charge) then
1387	>	mu_i = ElectrostaticMap(atid1)%dipole_moment
1388	>	q_j = ElectrostaticMap(atid2)%charge
1389	>	uz_i(1) = eFrame(3,atom1)
1390	>	uz_i(2) = eFrame(6,atom1)
1391	>	uz_i(3) = eFrame(9,atom1)
1392	>	ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
1393	>
1394	>	ri2 = riji * riji
1395	>	ri3 = ri2 * riji
1396	>
1397	>	pref = pre12 * q_j * mu_i
1398	>	vterm = pref * ct_i * ( ri2 - preRF2*rij )
1399	>	myPot = myPot + sw*vterm
1400	>
1401	>	dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1402	>	- preRF2*uz_i(1) )
1403	>	dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1404	>	- preRF2*uz_i(2) )
1405	>	dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1406	>	- preRF2*uz_i(3) )
1407	>
1408	>	duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )
1409	>	duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij )
1410	>	duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij )
1411	>
1412	>	endif
1413	>
1414	>
1415	>	! accumulate the forces and torques resulting from the self term
1416	>	f(1,atom1) = f(1,atom1) + dudx
1417	>	f(2,atom1) = f(2,atom1) + dudy
1418	>	f(3,atom1) = f(3,atom1) + dudz
1419	>
1420	>	f(1,atom2) = f(1,atom2) - dudx
1421	>	f(2,atom2) = f(2,atom2) - dudy
1422	>	f(3,atom2) = f(3,atom2) - dudz
1423	>
1424	>	if (i_is_Dipole) then
1425	>	t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1426	>	t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1427	>	t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1428	>	elseif (j_is_Dipole) then
1429	>	t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1430	>	t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1431	>	t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1432	>	endif
1433	>
1434	>	return
1435	>	end subroutine rf_self_excludes
1436	>
1437		end module electrostatic_module

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