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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2156 by chrisfen, Fri Apr 8 22:13:41 2005 UTC vs.
Revision 2843 by chrisfen, Fri Jun 9 18:26:18 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
47		use vector_class
48		use simulation
49		use status
50	+	use interpolation
51		#ifdef IS_MPI
52		use mpiSimulation
53		#endif
#	Line 54 | Line 55 | module electrostatic_module
55
56		PRIVATE
57
58	+
59	+	#define __FORTRAN90
60	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
61	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
62	+	#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h"
63	+
64	+
65		!! these prefactors convert the multipole interactions into kcal / mol
66		!! all were computed assuming distances are measured in angstroms
67		!! Charge-Charge, assuming charges are measured in electrons
#	Line 68 | Line 76 | module electrostatic_module
76		!! This unit is also known affectionately as an esu centi-barn.
77		real(kind=dp), parameter :: pre14 = 69.13373_dp
78
79	+	real(kind=dp), parameter :: zero = 0.0_dp
80	+
81	+	!! number of points for electrostatic splines
82	+	integer, parameter :: np = 100
83	+
84	+	!! variables to handle different summation methods for long-range
85	+	!! electrostatics:
86	+	integer, save :: summationMethod = NONE
87	+	integer, save :: screeningMethod = UNDAMPED
88	+	logical, save :: summationMethodChecked = .false.
89	+	real(kind=DP), save :: defaultCutoff = 0.0_DP
90	+	real(kind=DP), save :: defaultCutoff2 = 0.0_DP
91	+	logical, save :: haveDefaultCutoff = .false.
92	+	real(kind=DP), save :: dampingAlpha = 0.0_DP
93	+	real(kind=DP), save :: alpha2 = 0.0_DP
94	+	real(kind=DP), save :: alpha4 = 0.0_DP
95	+	real(kind=DP), save :: alpha6 = 0.0_DP
96	+	real(kind=DP), save :: alpha8 = 0.0_DP
97	+	logical, save :: haveDampingAlpha = .false.
98	+	real(kind=DP), save :: dielectric = 1.0_DP
99	+	logical, save :: haveDielectric = .false.
100	+	real(kind=DP), save :: constEXP = 0.0_DP
101	+	real(kind=dp), save :: rcuti = 0.0_DP
102	+	real(kind=dp), save :: rcuti2 = 0.0_DP
103	+	real(kind=dp), save :: rcuti3 = 0.0_DP
104	+	real(kind=dp), save :: rcuti4 = 0.0_DP
105	+	real(kind=dp), save :: alphaPi = 0.0_DP
106	+	real(kind=dp), save :: invRootPi = 0.0_DP
107	+	real(kind=dp), save :: rrf = 1.0_DP
108	+	real(kind=dp), save :: rt = 1.0_DP
109	+	real(kind=dp), save :: rrfsq = 1.0_DP
110	+	real(kind=dp), save :: preRF = 0.0_DP
111	+	real(kind=dp), save :: preRF2 = 0.0_DP
112	+	real(kind=dp), save :: erfcVal = 1.0_DP
113	+	real(kind=dp), save :: derfcVal = 0.0_DP
114	+	type(cubicSpline), save :: erfcSpline
115	+	logical, save :: haveElectroSpline = .false.
116	+	real(kind=dp), save :: c1 = 1.0_DP
117	+	real(kind=dp), save :: c2 = 1.0_DP
118	+	real(kind=dp), save :: c3 = 0.0_DP
119	+	real(kind=dp), save :: c4 = 0.0_DP
120	+	real(kind=dp), save :: c5 = 0.0_DP
121	+	real(kind=dp), save :: c6 = 0.0_DP
122	+	real(kind=dp), save :: c1c = 1.0_DP
123	+	real(kind=dp), save :: c2c = 1.0_DP
124	+	real(kind=dp), save :: c3c = 0.0_DP
125	+	real(kind=dp), save :: c4c = 0.0_DP
126	+	real(kind=dp), save :: c5c = 0.0_DP
127	+	real(kind=dp), save :: c6c = 0.0_DP
128	+	real(kind=dp), save :: one_third = 1.0_DP / 3.0_DP
129	+
130	+	#if defined(__IFC) || defined(__PGI)
131	+	! error function for ifc version > 7.
132	+	real(kind=dp), external :: erfc
133	+	#endif
134	+
135	+	public :: setElectrostaticSummationMethod
136	+	public :: setScreeningMethod
137	+	public :: setElectrostaticCutoffRadius
138	+	public :: setDampingAlpha
139	+	public :: setReactionFieldDielectric
140	+	public :: buildElectroSpline
141		public :: newElectrostaticType
142		public :: setCharge
143		public :: setDipoleMoment
#	Line 76 | Line 146 | module electrostatic_module
146		public :: doElectrostaticPair
147		public :: getCharge
148		public :: getDipoleMoment
149	<	public :: pre22
149	>	public :: destroyElectrostaticTypes
150	>	public :: self_self
151	>	public :: rf_self_excludes
152
153	+
154		type :: Electrostatic
155		integer :: c_ident
156		logical :: is_Charge = .false.
157		logical :: is_Dipole = .false.
158		logical :: is_SplitDipole = .false.
159		logical :: is_Quadrupole = .false.
160	+	logical :: is_Tap = .false.
161		real(kind=DP) :: charge = 0.0_DP
162		real(kind=DP) :: dipole_moment = 0.0_DP
163		real(kind=DP) :: split_dipole_distance = 0.0_DP
#	Line 92 | Line 166 | contains
166
167		type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap
168
169	+	logical, save :: hasElectrostaticMap
170	+
171		contains
172
173	<	subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
174	<	is_SplitDipole, is_Quadrupole, status)
173	>	subroutine setElectrostaticSummationMethod(the_ESM)
174	>	integer, intent(in) :: the_ESM
175	>
176	>	if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then
177	>	call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method")
178	>	endif
179	>
180	>	summationMethod = the_ESM
181	>
182	>	end subroutine setElectrostaticSummationMethod
183	>
184	>	subroutine setScreeningMethod(the_SM)
185	>	integer, intent(in) :: the_SM
186	>	screeningMethod = the_SM
187	>	end subroutine setScreeningMethod
188	>
189	>	subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw)
190	>	real(kind=dp), intent(in) :: thisRcut
191	>	real(kind=dp), intent(in) :: thisRsw
192	>	defaultCutoff = thisRcut
193	>	defaultCutoff2 = defaultCutoff*defaultCutoff
194	>	rrf = defaultCutoff
195	>	rt = thisRsw
196	>	haveDefaultCutoff = .true.
197	>	end subroutine setElectrostaticCutoffRadius
198	>
199	>	subroutine setDampingAlpha(thisAlpha)
200	>	real(kind=dp), intent(in) :: thisAlpha
201	>	dampingAlpha = thisAlpha
202	>	alpha2 = dampingAlpha*dampingAlpha
203	>	alpha4 = alpha2*alpha2
204	>	alpha6 = alpha4*alpha2
205	>	alpha8 = alpha4*alpha4
206	>	haveDampingAlpha = .true.
207	>	end subroutine setDampingAlpha
208	>
209	>	subroutine setReactionFieldDielectric(thisDielectric)
210	>	real(kind=dp), intent(in) :: thisDielectric
211	>	dielectric = thisDielectric
212	>	haveDielectric = .true.
213	>	end subroutine setReactionFieldDielectric
214	>
215	>	subroutine buildElectroSpline()
216	>	real( kind = dp ), dimension(np) :: xvals, yvals
217	>	real( kind = dp ) :: dx, rmin, rval
218	>	integer :: i
219	>
220	>	rmin = 0.0_dp
221	>
222	>	dx = (defaultCutoff-rmin) / dble(np-1)
223
224	+	do i = 1, np
225	+	rval = rmin + dble(i-1)*dx
226	+	xvals(i) = rval
227	+	yvals(i) = erfc(dampingAlpha*rval)
228	+	enddo
229	+
230	+	call newSpline(erfcSpline, xvals, yvals, .true.)
231	+
232	+	haveElectroSpline = .true.
233	+	end subroutine buildElectroSpline
234	+
235	+	subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
236	+	is_SplitDipole, is_Quadrupole, is_Tap, status)
237	+
238		integer, intent(in) :: c_ident
239		logical, intent(in) :: is_Charge
240		logical, intent(in) :: is_Dipole
241		logical, intent(in) :: is_SplitDipole
242		logical, intent(in) :: is_Quadrupole
243	+	logical, intent(in) :: is_Tap
244		integer, intent(out) :: status
245		integer :: nAtypes, myATID, i, j
246
247		status = 0
248		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
249	<
249	>
250		!! Be simple-minded and assume that we need an ElectrostaticMap that
251		!! is the same size as the total number of atom types
252
253		if (.not.allocated(ElectrostaticMap)) then
254	<
254	>
255		nAtypes = getSize(atypes)
256	<
256	>
257		if (nAtypes == 0) then
258		status = -1
259		return
260		end if
261	<
262	<	if (.not. allocated(ElectrostaticMap)) then
263	<	allocate(ElectrostaticMap(nAtypes))
125	<	endif
126	<
261	>
262	>	allocate(ElectrostaticMap(nAtypes))
263	>
264		end if
265
266		if (myATID .gt. size(ElectrostaticMap)) then
267		status = -1
268		return
269		endif
270	<
270	>
271		! set the values for ElectrostaticMap for this atom type:
272
273		ElectrostaticMap(myATID)%c_ident = c_ident
#	Line 138 | Line 275 | contains
275		ElectrostaticMap(myATID)%is_Dipole = is_Dipole
276		ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole
277		ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole
278	<
278	>	ElectrostaticMap(myATID)%is_Tap = is_Tap
279	>
280	>	hasElectrostaticMap = .true.
281	>
282		end subroutine newElectrostaticType
283
284		subroutine setCharge(c_ident, charge, status)
#	Line 150 | Line 290 | contains
290		status = 0
291		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
292
293	<	if (.not.allocated(ElectrostaticMap)) then
293	>	if (.not.hasElectrostaticMap) then
294		call handleError("electrostatic", "no ElectrostaticMap was present before first call of setCharge!")
295		status = -1
296		return
#	Line 166 | Line 306 | contains
306		call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!")
307		status = -1
308		return
309	<	endif
309	>	endif
310
311		ElectrostaticMap(myATID)%charge = charge
312		end subroutine setCharge
#	Line 180 | Line 320 | contains
320		status = 0
321		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
322
323	<	if (.not.allocated(ElectrostaticMap)) then
323	>	if (.not.hasElectrostaticMap) then
324		call handleError("electrostatic", "no ElectrostaticMap was present before first call of setDipoleMoment!")
325		status = -1
326		return
#	Line 210 | Line 350 | contains
350		status = 0
351		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
352
353	<	if (.not.allocated(ElectrostaticMap)) then
353	>	if (.not.hasElectrostaticMap) then
354		call handleError("electrostatic", "no ElectrostaticMap was present before first call of setSplitDipoleDistance!")
355		status = -1
356		return
#	Line 240 | Line 380 | contains
380		status = 0
381		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
382
383	<	if (.not.allocated(ElectrostaticMap)) then
383	>	if (.not.hasElectrostaticMap) then
384		call handleError("electrostatic", "no ElectrostaticMap was present before first call of setQuadrupoleMoments!")
385		status = -1
386		return
#	Line 257 | Line 397 | contains
397		status = -1
398		return
399		endif
400	<
400	>
401		do i = 1, 3
402	<	ElectrostaticMap(myATID)%quadrupole_moments(i) = &
403	<	quadrupole_moments(i)
404	<	enddo
402	>	ElectrostaticMap(myATID)%quadrupole_moments(i) = &
403	>	quadrupole_moments(i)
404	>	enddo
405
406		end subroutine setQuadrupoleMoments
407
408	<
408	>
409		function getCharge(atid) result (c)
410		integer, intent(in) :: atid
411		integer :: localError
412		real(kind=dp) :: c
413	<
414	<	if (.not.allocated(ElectrostaticMap)) then
413	>
414	>	if (.not.hasElectrostaticMap) then
415		call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!")
416		return
417		end if
418	<
418	>
419		if (.not.ElectrostaticMap(atid)%is_Charge) then
420		call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!")
421		return
422		endif
423	<
423	>
424		c = ElectrostaticMap(atid)%charge
425		end function getCharge
426
#	Line 288 | Line 428 | contains
428		integer, intent(in) :: atid
429		integer :: localError
430		real(kind=dp) :: dm
431	<
432	<	if (.not.allocated(ElectrostaticMap)) then
431	>
432	>	if (.not.hasElectrostaticMap) then
433		call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!")
434		return
435		end if
436	<
436	>
437		if (.not.ElectrostaticMap(atid)%is_Dipole) then
438		call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!")
439		return
440		endif
441	<
441	>
442		dm = ElectrostaticMap(atid)%dipole_moment
443		end function getDipoleMoment
444
445	<	subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
446	<	vpair, fpair, pot, eFrame, f, t, do_pot)
447	<
445	>	subroutine checkSummationMethod()
446	>
447	>	if (.not.haveDefaultCutoff) then
448	>	call handleError("checkSummationMethod", "no Default Cutoff set!")
449	>	endif
450	>
451	>	rcuti = 1.0_dp / defaultCutoff
452	>	rcuti2 = rcuti*rcuti
453	>	rcuti3 = rcuti2*rcuti
454	>	rcuti4 = rcuti2*rcuti2
455	>
456	>	if (screeningMethod .eq. DAMPED) then
457	>	if (.not.haveDampingAlpha) then
458	>	call handleError("checkSummationMethod", "no Damping Alpha set!")
459	>	endif
460	>
461	>	if (.not.haveDefaultCutoff) then
462	>	call handleError("checkSummationMethod", "no Default Cutoff set!")
463	>	endif
464	>
465	>	constEXP = exp(-alpha2*defaultCutoff2)
466	>	invRootPi = 0.56418958354775628695_dp
467	>	alphaPi = 2.0_dp*dampingAlpha*invRootPi
468	>
469	>	c1c = erfc(dampingAlpha*defaultCutoff) * rcuti
470	>	c2c = alphaPi*constEXP*rcuti + c1c*rcuti
471	>	c3c = 2.0_dp*alphaPi*alpha2 + 3.0_dp*c2c*rcuti
472	>	c4c = 4.0_dp*alphaPi*alpha4 + 5.0_dp*c3c*rcuti2
473	>	c5c = 8.0_dp*alphaPi*alpha6 + 7.0_dp*c4c*rcuti2
474	>	c6c = 16.0_dp*alphaPi*alpha8 + 9.0_dp*c5c*rcuti2
475	>	else
476	>	c1c = rcuti
477	>	c2c = c1c*rcuti
478	>	c3c = 3.0_dp*c2c*rcuti
479	>	c4c = 5.0_dp*c3c*rcuti2
480	>	c5c = 7.0_dp*c4c*rcuti2
481	>	c6c = 9.0_dp*c5c*rcuti2
482	>	endif
483	>
484	>	if (summationMethod .eq. REACTION_FIELD) then
485	>	if (haveDielectric) then
486	>	defaultCutoff2 = defaultCutoff*defaultCutoff
487	>	preRF = (dielectric-1.0_dp) / &
488	>	((2.0_dp*dielectric+1.0_dp)*defaultCutoff2*defaultCutoff)
489	>	preRF2 = 2.0_dp*preRF
490	>	else
491	>	call handleError("checkSummationMethod", "Dielectric not set")
492	>	endif
493	>
494	>	endif
495	>
496	>	if (.not.haveElectroSpline) then
497	>	call buildElectroSpline()
498	>	end if
499	>
500	>	summationMethodChecked = .true.
501	>	end subroutine checkSummationMethod
502	>
503	>
504	>	subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, &
505	>	vpair, fpair, pot, eFrame, f, t, do_pot)
506	>
507		logical, intent(in) :: do_pot
508	<
508	>
509		integer, intent(in) :: atom1, atom2
510		integer :: localError
511
512	<	real(kind=dp), intent(in) :: rij, r2, sw
512	>	real(kind=dp), intent(in) :: rij, r2, sw, rcut
513		real(kind=dp), intent(in), dimension(3) :: d
514		real(kind=dp), intent(inout) :: vpair
515	<	real(kind=dp), intent(inout), dimension(3) :: fpair
515	>	real(kind=dp), intent(inout), dimension(3) :: fpair
516
517		real( kind = dp ) :: pot
518		real( kind = dp ), dimension(9,nLocal) :: eFrame
519		real( kind = dp ), dimension(3,nLocal) :: f
520	+	real( kind = dp ), dimension(3,nLocal) :: felec
521		real( kind = dp ), dimension(3,nLocal) :: t
522	<
522	>
523		real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
524		real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j
525		real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i
#	Line 327 | Line 527 | contains
527
528		logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole
529		logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole
530	+	logical :: i_is_Tap, j_is_Tap
531		integer :: me1, me2, id1, id2
532		real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j
533		real (kind=dp) :: qxx_i, qyy_i, qzz_i
#	Line 334 | Line 535 | contains
535		real (kind=dp) :: cx_i, cy_i, cz_i
536		real (kind=dp) :: cx_j, cy_j, cz_j
537		real (kind=dp) :: cx2, cy2, cz2
538	<	real (kind=dp) :: ct_i, ct_j, ct_ij, a1
538	>	real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1
539		real (kind=dp) :: riji, ri, ri2, ri3, ri4
540	<	real (kind=dp) :: pref, vterm, epot, dudr
540	>	real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
541		real (kind=dp) :: xhat, yhat, zhat
542		real (kind=dp) :: dudx, dudy, dudz
342	–	real (kind=dp) :: drdxj, drdyj, drdzj
543		real (kind=dp) :: scale, sc2, bigR
544	+	real (kind=dp) :: varEXP
545	+	real (kind=dp) :: pot_term
546	+	real (kind=dp) :: preVal, rfVal
547	+	real (kind=dp) :: c2ri, c3ri, c4rij
548	+	real (kind=dp) :: cti3, ctj3, ctidotj
549	+	real (kind=dp) :: preSw, preSwSc
550	+	real (kind=dp) :: xhatdot2, yhatdot2, zhatdot2
551	+	real (kind=dp) :: xhatc4, yhatc4, zhatc4
552
553	<	if (.not.allocated(ElectrostaticMap)) then
554	<	call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
555	<	return
348	<	end if
553	>	if (.not.summationMethodChecked) then
554	>	call checkSummationMethod()
555	>	endif
556
557		#ifdef IS_MPI
558		me1 = atid_Row(atom1)
#	Line 357 | Line 564 | contains
564
565		!! some variables we'll need independent of electrostatic type:
566
567	<	riji = 1.0d0 / rij
568	<
567	>	riji = 1.0_dp / rij
568	>
569		xhat = d(1) * riji
570		yhat = d(2) * riji
571		zhat = d(3) * riji
572
366	–	drdxj = xhat
367	–	drdyj = yhat
368	–	drdzj = zhat
369	–
573		!! logicals
371	–
574		i_is_Charge = ElectrostaticMap(me1)%is_Charge
575		i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
576		i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole
577		i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole
578	+	i_is_Tap = ElectrostaticMap(me1)%is_Tap
579
580		j_is_Charge = ElectrostaticMap(me2)%is_Charge
581		j_is_Dipole = ElectrostaticMap(me2)%is_Dipole
582		j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole
583		j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole
584	+	j_is_Tap = ElectrostaticMap(me2)%is_Tap
585
586		if (i_is_Charge) then
587		q_i = ElectrostaticMap(me1)%charge
588		endif
589	<
589	>
590		if (i_is_Dipole) then
591		mu_i = ElectrostaticMap(me1)%dipole_moment
592		#ifdef IS_MPI
#	Line 399 | Line 603 | contains
603		if (i_is_SplitDipole) then
604		d_i = ElectrostaticMap(me1)%split_dipole_distance
605		endif
606	<
606	>	duduz_i = zero
607		endif
608
609		if (i_is_Quadrupole) then
#	Line 430 | Line 634 | contains
634		cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat
635		cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat
636		cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
637	+	dudux_i = zero
638	+	duduy_i = zero
639	+	duduz_i = zero
640		endif
641
435	–
642		if (j_is_Charge) then
643		q_j = ElectrostaticMap(me2)%charge
644		endif
645	<
645	>
646		if (j_is_Dipole) then
647		mu_j = ElectrostaticMap(me2)%dipole_moment
648		#ifdef IS_MPI
#	Line 448 | Line 654 | contains
654		uz_j(2) = eFrame(6,atom2)
655		uz_j(3) = eFrame(9,atom2)
656		#endif
657	<	ct_j = uz_j(1)*drdxj + uz_j(2)*drdyj + uz_j(3)*drdzj
657	>	ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
658
659		if (j_is_SplitDipole) then
660		d_j = ElectrostaticMap(me2)%split_dipole_distance
661		endif
662	+	duduz_j = zero
663		endif
664
665		if (j_is_Quadrupole) then
#	Line 483 | Line 690 | contains
690		cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat
691		cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
692		cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
693	+	dudux_j = zero
694	+	duduy_j = zero
695	+	duduz_j = zero
696		endif
697	+
698	+	epot = zero
699	+	dudx = zero
700	+	dudy = zero
701	+	dudz = zero
702
703	<	epot = 0.0_dp
489	<	dudx = 0.0_dp
490	<	dudy = 0.0_dp
491	<	dudz = 0.0_dp
703	>	if (i_is_Charge) then
704
705	<	dudux_i = 0.0_dp
706	<	duduy_i = 0.0_dp
707	<	duduz_i = 0.0_dp
705	>	if (j_is_Charge) then
706	>	if (screeningMethod .eq. DAMPED) then
707	>	! assemble the damping variables
708	>	call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal)
709	>	c1 = erfcVal*riji
710	>	c2 = (-derfcVal + c1)*riji
711	>	else
712	>	c1 = riji
713	>	c2 = c1*riji
714	>	endif
715
716	<	dudux_j = 0.0_dp
498	<	duduy_j = 0.0_dp
499	<	duduz_j = 0.0_dp
716	>	preVal = pre11 * q_i * q_j
717
718	<	if (i_is_Charge) then
718	>	if (summationMethod .eq. SHIFTED_POTENTIAL) then
719	>	vterm = preVal * (c1 - c1c)
720	>
721	>	dudr  = -sw * preVal * c2
722	>
723	>	elseif (summationMethod .eq. SHIFTED_FORCE) then
724	>	vterm = preVal * ( c1 - c1c + c2c*(rij - defaultCutoff) )
725	>
726	>	dudr  = sw * preVal * (c2c - c2)
727	>
728	>	elseif (summationMethod .eq. REACTION_FIELD) then
729	>	rfVal = preRF*rij*rij
730	>	vterm = preVal * ( riji + rfVal )
731	>
732	>	dudr  = sw * preVal * ( 2.0_dp*rfVal - riji )*riji
733	>
734	>	else
735	>	vterm = preVal * riji*erfcVal
736	>
737	>	dudr  = - sw * preVal * c2
738	>
739	>	endif
740
503	–	if (j_is_Charge) then
504	–
505	–	vterm = pre11 * q_i * q_j * riji
741		vpair = vpair + vterm
742		epot = epot + sw*vterm
743
744	<	dudr  = - sw * vterm * riji
744	>	dudx = dudx + dudr * xhat
745	>	dudy = dudy + dudr * yhat
746	>	dudz = dudz + dudr * zhat
747
511	–	dudx = dudx + dudr * drdxj
512	–	dudy = dudy + dudr * drdyj
513	–	dudz = dudz + dudr * drdzj
514	–
748		endif
749
750		if (j_is_Dipole) then
751	+	! pref is used by all the possible methods
752	+	pref = pre12 * q_i * mu_j
753	+	preSw = sw*pref
754
755	<	if (j_is_SplitDipole) then
756	<	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
757	<	ri = 1.0_dp / BigR
758	<	scale = rij * ri
759	<	else
760	<	ri = riji
761	<	scale = 1.0_dp
526	<	endif
527	<
528	<	ri2 = ri * ri
529	<	ri3 = ri2 * ri
530	<	sc2 = scale * scale
755	>	if (summationMethod .eq. REACTION_FIELD) then
756	>	ri2 = riji * riji
757	>	ri3 = ri2 * riji
758	>
759	>	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
760	>	vpair = vpair + vterm
761	>	epot = epot + sw*vterm
762
763	<	pref = pre12 * q_i * mu_j
764	<	vterm = - pref * ct_j * ri2 * scale
765	<	vpair = vpair + vterm
766	<	epot = epot + sw * vterm
763	>	dudx = dudx - preSw*( ri3*(uz_j(1) - 3.0_dp*ct_j*xhat) - &
764	>	preRF2*uz_j(1) )
765	>	dudy = dudy - preSw*( ri3*(uz_j(2) - 3.0_dp*ct_j*yhat) - &
766	>	preRF2*uz_j(2) )
767	>	dudz = dudz - preSw*( ri3*(uz_j(3) - 3.0_dp*ct_j*zhat) - &
768	>	preRF2*uz_j(3) )
769	>	duduz_j(1) = duduz_j(1) - preSw * xhat * ( ri2 - preRF2*rij )
770	>	duduz_j(2) = duduz_j(2) - preSw * yhat * ( ri2 - preRF2*rij )
771	>	duduz_j(3) = duduz_j(3) - preSw * zhat * ( ri2 - preRF2*rij )
772
773	<	!! this has a + sign in the () because the rij vector is
774	<	!! r_j - r_i and the charge-dipole potential takes the origin
775	<	!! as the point dipole, which is atom j in this case.
776	<
777	<	dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
778	<	dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
779	<	dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
773	>	else
774	>	! determine the inverse r used if we have split dipoles
775	>	if (j_is_SplitDipole) then
776	>	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
777	>	ri = 1.0_dp / BigR
778	>	scale = rij * ri
779	>	else
780	>	ri = riji
781	>	scale = 1.0_dp
782	>	endif
783
784	<	duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale
785	<	duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale
786	<	duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale
787	<
784	>	sc2 = scale * scale
785	>
786	>	if (screeningMethod .eq. DAMPED) then
787	>	! assemble the damping variables
788	>	call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal)
789	>	c1 = erfcVal*ri
790	>	c2 = (-derfcVal + c1)*ri
791	>	c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*ri
792	>	else
793	>	c1 = ri
794	>	c2 = c1*ri
795	>	c3 = 3.0_dp*c2*ri
796	>	endif
797	>
798	>	c2ri = c2*ri
799	>
800	>	! calculate the potential
801	>	pot_term =  scale * c2
802	>	vterm = -pref * ct_j * pot_term
803	>	vpair = vpair + vterm
804	>	epot = epot + sw*vterm
805	>
806	>	! calculate derivatives for forces and torques
807	>	dudx = dudx - preSw*( uz_j(1)*c2ri - ct_j*xhat*sc2*c3 )
808	>	dudy = dudy - preSw*( uz_j(2)*c2ri - ct_j*yhat*sc2*c3 )
809	>	dudz = dudz - preSw*( uz_j(3)*c2ri - ct_j*zhat*sc2*c3 )
810	>
811	>	duduz_j(1) = duduz_j(1) - preSw * pot_term * xhat
812	>	duduz_j(2) = duduz_j(2) - preSw * pot_term * yhat
813	>	duduz_j(3) = duduz_j(3) - preSw * pot_term * zhat
814	>
815	>	endif
816		endif
817
818		if (j_is_Quadrupole) then
819	<	ri2 = riji * riji
553	<	ri3 = ri2 * riji
554	<	ri4 = ri2 * ri2
819	>	! first precalculate some necessary variables
820		cx2 = cx_j * cx_j
821		cy2 = cy_j * cy_j
822		cz2 = cz_j * cz_j
823	+	pref =  pre14 * q_i * one_third
824	+
825	+	if (screeningMethod .eq. DAMPED) then
826	+	! assemble the damping variables
827	+	call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal)
828	+	c1 = erfcVal*riji
829	+	c2 = (-derfcVal + c1)*riji
830	+	c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*riji
831	+	c4 = -4.0_dp*derfcVal*alpha4 + 5.0_dp*c3*riji*riji
832	+	else
833	+	c1 = riji
834	+	c2 = c1*riji
835	+	c3 = 3.0_dp*c2*riji
836	+	c4 = 5.0_dp*c3*riji*riji
837	+	endif
838
839	+	! precompute variables for convenience
840	+	preSw = sw*pref
841	+	c2ri = c2*riji
842	+	c3ri = c3*riji
843	+	c4rij = c4*rij
844	+	xhatdot2 = 2.0_dp*xhat*c3
845	+	yhatdot2 = 2.0_dp*yhat*c3
846	+	zhatdot2 = 2.0_dp*zhat*c3
847	+	xhatc4 = xhat*c4rij
848	+	yhatc4 = yhat*c4rij
849	+	zhatc4 = zhat*c4rij
850
851	<	pref =  pre14 * q_i / 1.0_dp
852	<	vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
853	<	qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
854	<	qzz_j * (3.0_dp*cz2 - 1.0_dp))
851	>	! calculate the potential
852	>	pot_term = ( qxx_j*(cx2*c3 - c2ri) + qyy_j*(cy2*c3 - c2ri) + &
853	>	qzz_j*(cz2*c3 - c2ri) )
854	>	vterm = pref * pot_term
855		vpair = vpair + vterm
856	<	epot = epot + sw * vterm
856	>	epot = epot + sw*vterm
857
858	<	dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
859	<	qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
860	<	qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
861	<	qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
862	<	dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( &
863	<	qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
864	<	qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
865	<	qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
866	<	dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( &
867	<	qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
868	<	qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
869	<	qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
858	>	! calculate derivatives for the forces and torques
859	>	dudx = dudx - preSw * ( &
860	>	qxx_j*(cx2*xhatc4 - (2.0_dp*cx_j*ux_j(1) + xhat)*c3ri) + &
861	>	qyy_j*(cy2*xhatc4 - (2.0_dp*cy_j*uy_j(1) + xhat)*c3ri) + &
862	>	qzz_j*(cz2*xhatc4 - (2.0_dp*cz_j*uz_j(1) + xhat)*c3ri) )
863	>	dudy = dudy - preSw * ( &
864	>	qxx_j*(cx2*yhatc4 - (2.0_dp*cx_j*ux_j(2) + yhat)*c3ri) + &
865	>	qyy_j*(cy2*yhatc4 - (2.0_dp*cy_j*uy_j(2) + yhat)*c3ri) + &
866	>	qzz_j*(cz2*yhatc4 - (2.0_dp*cz_j*uz_j(2) + yhat)*c3ri) )
867	>	dudz = dudz - preSw * ( &
868	>	qxx_j*(cx2*zhatc4 - (2.0_dp*cx_j*ux_j(3) + zhat)*c3ri) + &
869	>	qyy_j*(cy2*zhatc4 - (2.0_dp*cy_j*uy_j(3) + zhat)*c3ri) + &
870	>	qzz_j*(cz2*zhatc4 - (2.0_dp*cz_j*uz_j(3) + zhat)*c3ri) )
871
872	<	dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat)
873	<	dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat)
874	<	dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat)
872	>	dudux_j(1) = dudux_j(1) + preSw*(qxx_j*cx_j*xhatdot2)
873	>	dudux_j(2) = dudux_j(2) + preSw*(qxx_j*cx_j*yhatdot2)
874	>	dudux_j(3) = dudux_j(3) + preSw*(qxx_j*cx_j*zhatdot2)
875	>
876	>	duduy_j(1) = duduy_j(1) + preSw*(qyy_j*cy_j*xhatdot2)
877	>	duduy_j(2) = duduy_j(2) + preSw*(qyy_j*cy_j*yhatdot2)
878	>	duduy_j(3) = duduy_j(3) + preSw*(qyy_j*cy_j*zhatdot2)
879	>
880	>	duduz_j(1) = duduz_j(1) + preSw*(qzz_j*cz_j*xhatdot2)
881	>	duduz_j(2) = duduz_j(2) + preSw*(qzz_j*cz_j*yhatdot2)
882	>	duduz_j(3) = duduz_j(3) + preSw*(qzz_j*cz_j*zhatdot2)
883
884	<	duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat)
585	<	duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat)
586	<	duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat)
587	<
588	<	duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat)
589	<	duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat)
590	<	duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat)
884	>
885		endif
592	–
886		endif
887	<
887	>
888		if (i_is_Dipole) then
889	<
889	>
890		if (j_is_Charge) then
891	+	! variables used by all the methods
892	+	pref = pre12 * q_j * mu_i
893	+	preSw = sw*pref
894
895	<	if (i_is_SplitDipole) then
600	<	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
601	<	ri = 1.0_dp / BigR
602	<	scale = rij * ri
603	<	else
604	<	ri = riji
605	<	scale = 1.0_dp
606	<	endif
895	>	if (summationMethod .eq. REACTION_FIELD) then
896
897	<	ri2 = ri * ri
898	<	ri3 = ri2 * ri
899	<	sc2 = scale * scale
897	>	ri2 = riji * riji
898	>	ri3 = ri2 * riji
899	>
900	>	vterm = pref * ct_i * ( ri2 - preRF2*rij )
901	>	vpair = vpair + vterm
902	>	epot = epot + sw*vterm
903
904	<	pref = pre12 * q_j * mu_i
905	<	vterm = pref * ct_i * ri2 * scale
906	<	vpair = vpair + vterm
907	<	epot = epot + sw * vterm
904	>	dudx = dudx + preSw * ( ri3*(uz_i(1) - 3.0_dp*ct_i*xhat) - &
905	>	preRF2*uz_i(1) )
906	>	dudy = dudy + preSw * ( ri3*(uz_i(2) - 3.0_dp*ct_i*yhat) - &
907	>	preRF2*uz_i(2) )
908	>	dudz = dudz + preSw * ( ri3*(uz_i(3) - 3.0_dp*ct_i*zhat) - &
909	>	preRF2*uz_i(3) )
910	>
911	>	duduz_i(1) = duduz_i(1) + preSw * xhat * ( ri2 - preRF2*rij )
912	>	duduz_i(2) = duduz_i(2) + preSw * yhat * ( ri2 - preRF2*rij )
913	>	duduz_i(3) = duduz_i(3) + preSw * zhat * ( ri2 - preRF2*rij )
914
915	<	dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
916	<	dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
917	<	dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
915	>	else
916	>	! determine inverse r if we are using split dipoles
917	>	if (i_is_SplitDipole) then
918	>	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
919	>	ri = 1.0_dp / BigR
920	>	scale = rij * ri
921	>	else
922	>	ri = riji
923	>	scale = 1.0_dp
924	>	endif
925	>
926	>	sc2 = scale * scale
927	>
928	>	if (screeningMethod .eq. DAMPED) then
929	>	! assemble the damping variables
930	>	call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal)
931	>	c1 = erfcVal*ri
932	>	c2 = (-derfcVal + c1)*ri
933	>	c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*ri
934	>	else
935	>	c1 = ri
936	>	c2 = c1*ri
937	>	c3 = 3.0_dp*c2*ri
938	>	endif
939	>
940	>	c2ri = c2*ri
941
942	<	duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale
943	<	duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale
944	<	duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale
945	<	endif
942	>	! calculate the potential
943	>	pot_term = c2 * scale
944	>	vterm = pref * ct_i * pot_term
945	>	vpair = vpair + vterm
946	>	epot = epot + sw*vterm
947
948	+	! calculate derivatives for the forces and torques
949	+	dudx = dudx + preSw * ( uz_i(1)*c2ri - ct_i*xhat*sc2*c3 )
950	+	dudy = dudy + preSw * ( uz_i(2)*c2ri - ct_i*yhat*sc2*c3 )
951	+	dudz = dudz + preSw * ( uz_i(3)*c2ri - ct_i*zhat*sc2*c3 )
952	+
953	+	duduz_i(1) = duduz_i(1) + preSw * pot_term * xhat
954	+	duduz_i(2) = duduz_i(2) + preSw * pot_term * yhat
955	+	duduz_i(3) = duduz_i(3) + preSw * pot_term * zhat
956	+
957	+	endif
958	+	endif
959	+
960		if (j_is_Dipole) then
961	+	! variables used by all methods
962	+	ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
963	+	pref = pre22 * mu_i * mu_j
964	+	preSw = sw*pref
965
966	<	if (i_is_SplitDipole) then
967	<	if (j_is_SplitDipole) then
968	<	BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
969	<	else
970	<	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
971	<	endif
972	<	ri = 1.0_dp / BigR
973	<	scale = rij * ri
966	>	if (summationMethod .eq. REACTION_FIELD) then
967	>	ri2 = riji * riji
968	>	ri3 = ri2 * riji
969	>	ri4 = ri2 * ri2
970	>
971	>	vterm = pref*( ri3*(ct_ij - 3.0_dp * ct_i * ct_j) - &
972	>	preRF2*ct_ij )
973	>	vpair = vpair + vterm
974	>	epot = epot + sw*vterm
975	>
976	>	a1 = 5.0_dp * ct_i * ct_j - ct_ij
977	>
978	>	dudx = dudx + preSw*3.0_dp*ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
979	>	dudy = dudy + preSw*3.0_dp*ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
980	>	dudz = dudz + preSw*3.0_dp*ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
981	>
982	>	duduz_i(1) = duduz_i(1) + preSw*(ri3*(uz_j(1)-3.0_dp*ct_j*xhat) &
983	>	- preRF2*uz_j(1))
984	>	duduz_i(2) = duduz_i(2) + preSw*(ri3*(uz_j(2)-3.0_dp*ct_j*yhat) &
985	>	- preRF2*uz_j(2))
986	>	duduz_i(3) = duduz_i(3) + preSw*(ri3*(uz_j(3)-3.0_dp*ct_j*zhat) &
987	>	- preRF2*uz_j(3))
988	>	duduz_j(1) = duduz_j(1) + preSw*(ri3*(uz_i(1)-3.0_dp*ct_i*xhat) &
989	>	- preRF2*uz_i(1))
990	>	duduz_j(2) = duduz_j(2) + preSw*(ri3*(uz_i(2)-3.0_dp*ct_i*yhat) &
991	>	- preRF2*uz_i(2))
992	>	duduz_j(3) = duduz_j(3) + preSw*(ri3*(uz_i(3)-3.0_dp*ct_i*zhat) &
993	>	- preRF2*uz_i(3))
994	>
995		else
996	<	if (j_is_SplitDipole) then
997	<	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
996	>	if (i_is_SplitDipole) then
997	>	if (j_is_SplitDipole) then
998	>	BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
999	>	else
1000	>	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
1001	>	endif
1002		ri = 1.0_dp / BigR
1003	<	scale = rij * ri
1004	<	else
1005	<	ri = riji
1006	<	scale = 1.0_dp
1003	>	scale = rij * ri
1004	>	else
1005	>	if (j_is_SplitDipole) then
1006	>	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
1007	>	ri = 1.0_dp / BigR
1008	>	scale = rij * ri
1009	>	else
1010	>	ri = riji
1011	>	scale = 1.0_dp
1012	>	endif
1013		endif
645	–	endif
1014
1015	<	ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
1015	>	if (screeningMethod .eq. DAMPED) then
1016	>	! assemble the damping variables
1017	>	call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal)
1018	>	c1 = erfcVal*ri
1019	>	c2 = (-derfcVal + c1)*ri
1020	>	c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*ri
1021	>	c4 = -4.0_dp*derfcVal*alpha4 + 5.0_dp*c3*ri*ri
1022	>	else
1023	>	c1 = ri
1024	>	c2 = c1*ri
1025	>	c3 = 3.0_dp*c2*ri
1026	>	c4 = 5.0_dp*c3*ri*ri
1027	>	endif
1028
1029	<	ri2 = ri * ri
1030	<	ri3 = ri2 * ri
1031	<	ri4 = ri2 * ri2
1032	<	sc2 = scale * scale
1029	>	! precompute variables for convenience
1030	>	sc2 = scale * scale
1031	>	cti3 = ct_i*sc2*c3
1032	>	ctj3 = ct_j*sc2*c3
1033	>	ctidotj = ct_i * ct_j * sc2
1034	>	preSwSc = preSw*scale
1035	>	c2ri = c2*ri
1036	>	c3ri = c3*ri
1037	>	c4rij = c4*rij
1038
654	–	pref = pre22 * mu_i * mu_j
655	–	vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
656	–	vpair = vpair + vterm
657	–	epot = epot + sw * vterm
658	–
659	–	a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
1039
1040	<	dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1041	<	dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1042	<	dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1040	>	! calculate the potential
1041	>	pot_term = (ct_ij*c2ri - ctidotj*c3)
1042	>	vterm = pref * pot_term
1043	>	vpair = vpair + vterm
1044	>	epot = epot + sw*vterm
1045
1046	<	duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
1047	<	duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
1048	<	duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
1046	>	! calculate derivatives for the forces and torques
1047	>	dudx = dudx + preSwSc * ( ctidotj*xhat*c4rij - &
1048	>	(ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*c3ri )
1049	>	dudy = dudy + preSwSc * ( ctidotj*yhat*c4rij - &
1050	>	(ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*c3ri )
1051	>	dudz = dudz + preSwSc * ( ctidotj*zhat*c4rij - &
1052	>	(ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*c3ri )
1053
1054	<	duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1055	<	duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
1056	<	duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
1057	<	endif
1054	>	duduz_i(1) = duduz_i(1) + preSw * ( uz_j(1)*c2ri - ctj3*xhat )
1055	>	duduz_i(2) = duduz_i(2) + preSw * ( uz_j(2)*c2ri - ctj3*yhat )
1056	>	duduz_i(3) = duduz_i(3) + preSw * ( uz_j(3)*c2ri - ctj3*zhat )
1057	>
1058	>	duduz_j(1) = duduz_j(1) + preSw * ( uz_i(1)*c2ri - cti3*xhat )
1059	>	duduz_j(2) = duduz_j(2) + preSw * ( uz_i(2)*c2ri - cti3*yhat )
1060	>	duduz_j(3) = duduz_j(3) + preSw * ( uz_i(3)*c2ri - cti3*zhat )
1061
1062	+	endif
1063	+	endif
1064		endif
1065
1066		if (i_is_Quadrupole) then
1067		if (j_is_Charge) then
1068	+	if (screeningMethod .eq. DAMPED) then
1069	+	! assemble the damping variables
1070	+	call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal)
1071	+	c1 = erfcVal*riji
1072	+	c2 = (-derfcVal + c1)*riji
1073	+	c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*riji
1074	+	c4 = -4.0_dp*derfcVal*alpha4 + 5.0_dp*c3*riji*riji
1075	+	else
1076	+	c1 = riji
1077	+	c2 = c1*riji
1078	+	c3 = 3.0_dp*c2*riji
1079	+	c4 = 5.0_dp*c3*riji*riji
1080	+	endif
1081
1082	<	ri2 = riji * riji
680	<	ri3 = ri2 * riji
681	<	ri4 = ri2 * ri2
1082	>	! precompute some variables
1083		cx2 = cx_i * cx_i
1084		cy2 = cy_i * cy_i
1085		cz2 = cz_i * cz_i
1086	<
1087	<	pref = pre14 * q_j / 1.0_dp
1088	<	vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1089	<	qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1090	<	qzz_i * (3.0_dp*cz2 - 1.0_dp))
1086	>	pref = pre14 * q_j * one_third
1087	>
1088	>	! calculate the potential
1089	>	pot_term = ( qxx_i * (cx2*c3 - c2ri) + qyy_i * (cy2*c3 - c2ri) + &
1090	>	qzz_i * (cz2*c3 - c2ri) )
1091	>
1092	>	vterm = pref * pot_term
1093		vpair = vpair + vterm
1094	<	epot = epot + sw * vterm
1095	<
1096	<	dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
1097	<	qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1098	<	qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1099	<	qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1100	<	dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( &
1101	<	qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1102	<	qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1103	<	qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1104	<	dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( &
1105	<	qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1106	<	qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1107	<	qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1108	<
1109	<	dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat)
1110	<	dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat)
1111	<	dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat)
1112	<
1113	<	duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat)
1114	<	duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat)
1115	<	duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat)
1094	>	epot = epot + sw*vterm
1095	>
1096	>	! precompute variables for convenience
1097	>	preSw = sw*pref
1098	>	c2ri = c2*riji
1099	>	c3ri = c3*riji
1100	>	c4rij = c4*rij
1101	>	xhatdot2 = 2.0_dp*xhat*c3
1102	>	yhatdot2 = 2.0_dp*yhat*c3
1103	>	zhatdot2 = 2.0_dp*zhat*c3
1104	>	xhatc4 = xhat*c4rij
1105	>	yhatc4 = yhat*c4rij
1106	>	zhatc4 = zhat*c4rij
1107	>
1108	>	! calculate the derivatives for the forces and torques
1109	>	dudx = dudx - preSw * ( &
1110	>	qxx_i*(cx2*xhatc4 - (2.0_dp*cx_i*ux_i(1) + xhat)*c3ri) + &
1111	>	qyy_i*(cy2*xhatc4 - (2.0_dp*cy_i*uy_i(1) + xhat)*c3ri) + &
1112	>	qzz_i*(cz2*xhatc4 - (2.0_dp*cz_i*uz_i(1) + xhat)*c3ri) )
1113	>	dudy = dudy - preSw * ( &
1114	>	qxx_i*(cx2*yhatc4 - (2.0_dp*cx_i*ux_i(2) + yhat)*c3ri) + &
1115	>	qyy_i*(cy2*yhatc4 - (2.0_dp*cy_i*uy_i(2) + yhat)*c3ri) + &
1116	>	qzz_i*(cz2*yhatc4 - (2.0_dp*cz_i*uz_i(2) + yhat)*c3ri) )
1117	>	dudz = dudz - preSw * ( &
1118	>	qxx_i*(cx2*zhatc4 - (2.0_dp*cx_i*ux_i(3) + zhat)*c3ri) + &
1119	>	qyy_i*(cy2*zhatc4 - (2.0_dp*cy_i*uy_i(3) + zhat)*c3ri) + &
1120	>	qzz_i*(cz2*zhatc4 - (2.0_dp*cz_i*uz_i(3) + zhat)*c3ri) )
1121
1122	<	duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat)
1123	<	duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat)
1124	<	duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat)
1122	>	dudux_i(1) = dudux_i(1) + preSw*(qxx_i*cx_i*xhatdot2)
1123	>	dudux_i(2) = dudux_i(2) + preSw*(qxx_i*cx_i*yhatdot2)
1124	>	dudux_i(3) = dudux_i(3) + preSw*(qxx_i*cx_i*zhatdot2)
1125	>
1126	>	duduy_i(1) = duduy_i(1) + preSw*(qyy_i*cy_i*xhatdot2)
1127	>	duduy_i(2) = duduy_i(2) + preSw*(qyy_i*cy_i*yhatdot2)
1128	>	duduy_i(3) = duduy_i(3) + preSw*(qyy_i*cy_i*zhatdot2)
1129	>
1130	>	duduz_i(1) = duduz_i(1) + preSw*(qzz_i*cz_i*xhatdot2)
1131	>	duduz_i(2) = duduz_i(2) + preSw*(qzz_i*cz_i*yhatdot2)
1132	>	duduz_i(3) = duduz_i(3) + preSw*(qzz_i*cz_i*zhatdot2)
1133		endif
1134		endif
1135	<
1136	<
1135	>
1136	>
1137		if (do_pot) then
1138		#ifdef IS_MPI
1139	<	pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
1140	<	pot_col(atom2) = pot_col(atom2) + 0.5d0*epot
1139	>	pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5_dp*epot
1140	>	pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5_dp*epot
1141		#else
1142		pot = pot + epot
1143		#endif
1144		endif
1145	<
1145	>
1146		#ifdef IS_MPI
1147		f_Row(1,atom1) = f_Row(1,atom1) + dudx
1148		f_Row(2,atom1) = f_Row(2,atom1) + dudy
1149		f_Row(3,atom1) = f_Row(3,atom1) + dudz
1150	<
1150	>
1151		f_Col(1,atom2) = f_Col(1,atom2) - dudx
1152		f_Col(2,atom2) = f_Col(2,atom2) - dudy
1153		f_Col(3,atom2) = f_Col(3,atom2) - dudz
1154	<
1154	>
1155		if (i_is_Dipole .or. i_is_Quadrupole) then
1156		t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1157		t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
#	Line 770 | Line 1186 | contains
1186		f(1,atom1) = f(1,atom1) + dudx
1187		f(2,atom1) = f(2,atom1) + dudy
1188		f(3,atom1) = f(3,atom1) + dudz
1189	<
1189	>
1190		f(1,atom2) = f(1,atom2) - dudx
1191		f(2,atom2) = f(2,atom2) - dudy
1192		f(3,atom2) = f(3,atom2) - dudz
1193	<
1193	>
1194		if (i_is_Dipole .or. i_is_Quadrupole) then
1195		t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1196		t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
#	Line 806 | Line 1222 | contains
1222		endif
1223
1224		#endif
1225	<
1225	>
1226		#ifdef IS_MPI
1227		id1 = AtomRowToGlobal(atom1)
1228		id2 = AtomColToGlobal(atom2)
#	Line 816 | Line 1232 | contains
1232		#endif
1233
1234		if (molMembershipList(id1) .ne. molMembershipList(id2)) then
1235	<
1235	>
1236		fpair(1) = fpair(1) + dudx
1237		fpair(2) = fpair(2) + dudy
1238		fpair(3) = fpair(3) + dudz
#	Line 825 | Line 1241 | contains
1241
1242		return
1243		end subroutine doElectrostaticPair
1244	<
1244	>
1245	>	subroutine destroyElectrostaticTypes()
1246	>
1247	>	if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1248	>
1249	>	end subroutine destroyElectrostaticTypes
1250	>
1251	>	subroutine self_self(atom1, eFrame, mypot, t, do_pot)
1252	>	logical, intent(in) :: do_pot
1253	>	integer, intent(in) :: atom1
1254	>	integer :: atid1
1255	>	real(kind=dp), dimension(9,nLocal) :: eFrame
1256	>	real(kind=dp), dimension(3,nLocal) :: t
1257	>	real(kind=dp) :: mu1, chg1
1258	>	real(kind=dp) :: preVal, epot, mypot
1259	>	real(kind=dp) :: eix, eiy, eiz
1260	>
1261	>	! this is a local only array, so we use the local atom type id's:
1262	>	atid1 = atid(atom1)
1263	>
1264	>	if (.not.summationMethodChecked) then
1265	>	call checkSummationMethod()
1266	>	endif
1267	>
1268	>	if (summationMethod .eq. REACTION_FIELD) then
1269	>	if (ElectrostaticMap(atid1)%is_Dipole) then
1270	>	mu1 = getDipoleMoment(atid1)
1271	>
1272	>	preVal = pre22 * preRF2 * mu1*mu1
1273	>	mypot = mypot - 0.5_dp*preVal
1274	>
1275	>	! The self-correction term adds into the reaction field vector
1276	>
1277	>	eix = preVal * eFrame(3,atom1)
1278	>	eiy = preVal * eFrame(6,atom1)
1279	>	eiz = preVal * eFrame(9,atom1)
1280	>
1281	>	! once again, this is self-self, so only the local arrays are needed
1282	>	! even for MPI jobs:
1283	>
1284	>	t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1285	>	eFrame(9,atom1)*eiy
1286	>	t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1287	>	eFrame(3,atom1)*eiz
1288	>	t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1289	>	eFrame(6,atom1)*eix
1290	>
1291	>	endif
1292	>
1293	>	elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. &
1294	>	(summationMethod .eq. SHIFTED_POTENTIAL) ) then
1295	>	if (ElectrostaticMap(atid1)%is_Charge) then
1296	>	chg1 = getCharge(atid1)
1297	>
1298	>	if (screeningMethod .eq. DAMPED) then
1299	>	mypot = mypot - (c1c * 0.5_dp + &
1300	>	dampingAlpha*invRootPi) * chg1 * chg1
1301	>
1302	>	else
1303	>	mypot = mypot - (rcuti * 0.5_dp * chg1 * chg1)
1304	>
1305	>	endif
1306	>	endif
1307	>	endif
1308	>
1309	>	return
1310	>	end subroutine self_self
1311	>
1312	>	subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, &
1313	>	f, t, do_pot)
1314	>	logical, intent(in) :: do_pot
1315	>	integer, intent(in) :: atom1
1316	>	integer, intent(in) :: atom2
1317	>	logical :: i_is_Charge, j_is_Charge
1318	>	logical :: i_is_Dipole, j_is_Dipole
1319	>	integer :: atid1
1320	>	integer :: atid2
1321	>	real(kind=dp), intent(in) :: rij
1322	>	real(kind=dp), intent(in) :: sw
1323	>	real(kind=dp), intent(in), dimension(3) :: d
1324	>	real(kind=dp), intent(inout) :: vpair
1325	>	real(kind=dp), dimension(9,nLocal) :: eFrame
1326	>	real(kind=dp), dimension(3,nLocal) :: f
1327	>	real(kind=dp), dimension(3,nLocal) :: t
1328	>	real (kind = dp), dimension(3) :: duduz_i
1329	>	real (kind = dp), dimension(3) :: duduz_j
1330	>	real (kind = dp), dimension(3) :: uz_i
1331	>	real (kind = dp), dimension(3) :: uz_j
1332	>	real(kind=dp) :: q_i, q_j, mu_i, mu_j
1333	>	real(kind=dp) :: xhat, yhat, zhat
1334	>	real(kind=dp) :: ct_i, ct_j
1335	>	real(kind=dp) :: ri2, ri3, riji, vterm
1336	>	real(kind=dp) :: pref, preVal, rfVal, myPot
1337	>	real(kind=dp) :: dudx, dudy, dudz, dudr
1338	>
1339	>	if (.not.summationMethodChecked) then
1340	>	call checkSummationMethod()
1341	>	endif
1342	>
1343	>	dudx = zero
1344	>	dudy = zero
1345	>	dudz = zero
1346	>
1347	>	riji = 1.0_dp/rij
1348	>
1349	>	xhat = d(1) * riji
1350	>	yhat = d(2) * riji
1351	>	zhat = d(3) * riji
1352	>
1353	>	! this is a local only array, so we use the local atom type id's:
1354	>	atid1 = atid(atom1)
1355	>	atid2 = atid(atom2)
1356	>	i_is_Charge = ElectrostaticMap(atid1)%is_Charge
1357	>	j_is_Charge = ElectrostaticMap(atid2)%is_Charge
1358	>	i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
1359	>	j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole
1360	>
1361	>	if (i_is_Charge.and.j_is_Charge) then
1362	>	q_i = ElectrostaticMap(atid1)%charge
1363	>	q_j = ElectrostaticMap(atid2)%charge
1364	>
1365	>	preVal = pre11 * q_i * q_j
1366	>	rfVal = preRF*rij*rij
1367	>	vterm = preVal * rfVal
1368	>
1369	>	myPot = myPot + sw*vterm
1370	>
1371	>	dudr  = sw*preVal * 2.0_dp*rfVal*riji
1372	>
1373	>	dudx = dudx + dudr * xhat
1374	>	dudy = dudy + dudr * yhat
1375	>	dudz = dudz + dudr * zhat
1376	>
1377	>	elseif (i_is_Charge.and.j_is_Dipole) then
1378	>	q_i = ElectrostaticMap(atid1)%charge
1379	>	mu_j = ElectrostaticMap(atid2)%dipole_moment
1380	>	uz_j(1) = eFrame(3,atom2)
1381	>	uz_j(2) = eFrame(6,atom2)
1382	>	uz_j(3) = eFrame(9,atom2)
1383	>	ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
1384	>
1385	>	ri2 = riji * riji
1386	>	ri3 = ri2 * riji
1387	>
1388	>	pref = pre12 * q_i * mu_j
1389	>	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
1390	>	myPot = myPot + sw*vterm
1391	>
1392	>	dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0_dp*ct_j*xhat) &
1393	>	- preRF2*uz_j(1) )
1394	>	dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0_dp*ct_j*yhat) &
1395	>	- preRF2*uz_j(2) )
1396	>	dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0_dp*ct_j*zhat) &
1397	>	- preRF2*uz_j(3) )
1398	>
1399	>	duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
1400	>	duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij )
1401	>	duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij )
1402	>
1403	>	elseif (i_is_Dipole.and.j_is_Charge) then
1404	>	mu_i = ElectrostaticMap(atid1)%dipole_moment
1405	>	q_j = ElectrostaticMap(atid2)%charge
1406	>	uz_i(1) = eFrame(3,atom1)
1407	>	uz_i(2) = eFrame(6,atom1)
1408	>	uz_i(3) = eFrame(9,atom1)
1409	>	ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
1410	>
1411	>	ri2 = riji * riji
1412	>	ri3 = ri2 * riji
1413	>
1414	>	pref = pre12 * q_j * mu_i
1415	>	vterm = pref * ct_i * ( ri2 - preRF2*rij )
1416	>	myPot = myPot + sw*vterm
1417	>
1418	>	dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0_dp*ct_i*xhat) &
1419	>	- preRF2*uz_i(1) )
1420	>	dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0_dp*ct_i*yhat) &
1421	>	- preRF2*uz_i(2) )
1422	>	dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0_dp*ct_i*zhat) &
1423	>	- preRF2*uz_i(3) )
1424	>
1425	>	duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )
1426	>	duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij )
1427	>	duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij )
1428	>
1429	>	endif
1430	>
1431	>
1432	>	! accumulate the forces and torques resulting from the self term
1433	>	f(1,atom1) = f(1,atom1) + dudx
1434	>	f(2,atom1) = f(2,atom1) + dudy
1435	>	f(3,atom1) = f(3,atom1) + dudz
1436	>
1437	>	f(1,atom2) = f(1,atom2) - dudx
1438	>	f(2,atom2) = f(2,atom2) - dudy
1439	>	f(3,atom2) = f(3,atom2) - dudz
1440	>
1441	>	if (i_is_Dipole) then
1442	>	t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1443	>	t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1444	>	t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1445	>	elseif (j_is_Dipole) then
1446	>	t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1447	>	t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1448	>	t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1449	>	endif
1450	>
1451	>	return
1452	>	end subroutine rf_self_excludes
1453	>
1454		end module electrostatic_module

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