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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 2095 by gezelter, Wed Mar 9 15:44:59 2005 UTC vs.
Revision 2418 by chrisfen, Tue Nov 8 13:31:36 2005 UTC

#	Line 40 | Line 40 | module electrostatic_module
40		!!
41
42		module electrostatic_module
43	<
43	>
44		use force_globals
45		use definitions
46		use atype_module
#	Line 54 | Line 54 | module electrostatic_module
54
55		PRIVATE
56
57	+
58	+	#define __FORTRAN90
59	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
60	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
61	+	#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h"
62	+
63	+
64	+	!! these prefactors convert the multipole interactions into kcal / mol
65	+	!! all were computed assuming distances are measured in angstroms
66	+	!! Charge-Charge, assuming charges are measured in electrons
67		real(kind=dp), parameter :: pre11 = 332.0637778_dp
68	<	real(kind=dp), parameter :: pre12 = 69.13291783_dp
69	<	real(kind=dp), parameter :: pre22 = 14.39289874_dp
68	>	!! Charge-Dipole, assuming charges are measured in electrons, and
69	>	!! dipoles are measured in debyes
70	>	real(kind=dp), parameter :: pre12 = 69.13373_dp
71	>	!! Dipole-Dipole, assuming dipoles are measured in debyes
72	>	real(kind=dp), parameter :: pre22 = 14.39325_dp
73	>	!! Charge-Quadrupole, assuming charges are measured in electrons, and
74	>	!! quadrupoles are measured in 10^-26 esu cm^2
75	>	!! This unit is also known affectionately as an esu centi-barn.
76	>	real(kind=dp), parameter :: pre14 = 69.13373_dp
77
78	+	!! variables to handle different summation methods for long-range
79	+	!! electrostatics:
80	+	integer, save :: summationMethod = NONE
81	+	integer, save :: screeningMethod = UNDAMPED
82	+	logical, save :: summationMethodChecked = .false.
83	+	real(kind=DP), save :: defaultCutoff = 0.0_DP
84	+	real(kind=DP), save :: defaultCutoff2 = 0.0_DP
85	+	logical, save :: haveDefaultCutoff = .false.
86	+	real(kind=DP), save :: dampingAlpha = 0.0_DP
87	+	real(kind=DP), save :: alpha2 = 0.0_DP
88	+	logical, save :: haveDampingAlpha = .false.
89	+	real(kind=DP), save :: dielectric = 1.0_DP
90	+	logical, save :: haveDielectric = .false.
91	+	real(kind=DP), save :: constEXP = 0.0_DP
92	+	real(kind=dp), save :: rcuti = 0.0_DP
93	+	real(kind=dp), save :: rcuti2 = 0.0_DP
94	+	real(kind=dp), save :: rcuti3 = 0.0_DP
95	+	real(kind=dp), save :: rcuti4 = 0.0_DP
96	+	real(kind=dp), save :: alphaPi = 0.0_DP
97	+	real(kind=dp), save :: invRootPi = 0.0_DP
98	+	real(kind=dp), save :: rrf = 1.0_DP
99	+	real(kind=dp), save :: rt = 1.0_DP
100	+	real(kind=dp), save :: rrfsq = 1.0_DP
101	+	real(kind=dp), save :: preRF = 0.0_DP
102	+	real(kind=dp), save :: preRF2 = 0.0_DP
103	+	real(kind=dp), save :: f0 = 1.0_DP
104	+	real(kind=dp), save :: f1 = 1.0_DP
105	+	real(kind=dp), save :: f2 = 0.0_DP
106	+	real(kind=dp), save :: f0c = 1.0_DP
107	+	real(kind=dp), save :: f1c = 1.0_DP
108	+	real(kind=dp), save :: f2c = 0.0_DP
109	+
110	+	#ifdef __IFC
111	+	! error function for ifc version > 7.
112	+	double precision, external :: derfc
113	+	#endif
114	+
115	+	public :: setElectrostaticSummationMethod
116	+	public :: setScreeningMethod
117	+	public :: setElectrostaticCutoffRadius
118	+	public :: setDampingAlpha
119	+	public :: setReactionFieldDielectric
120		public :: newElectrostaticType
121		public :: setCharge
122		public :: setDipoleMoment
#	Line 66 | Line 125 | module electrostatic_module
125		public :: doElectrostaticPair
126		public :: getCharge
127		public :: getDipoleMoment
128	+	public :: destroyElectrostaticTypes
129	+	public :: self_self
130	+	public :: rf_self_excludes
131
132		type :: Electrostatic
133		integer :: c_ident
#	Line 73 | Line 135 | module electrostatic_module
135		logical :: is_Dipole = .false.
136		logical :: is_SplitDipole = .false.
137		logical :: is_Quadrupole = .false.
138	+	logical :: is_Tap = .false.
139		real(kind=DP) :: charge = 0.0_DP
140		real(kind=DP) :: dipole_moment = 0.0_DP
141		real(kind=DP) :: split_dipole_distance = 0.0_DP
#	Line 83 | Line 146 | contains
146
147		contains
148
149	+	subroutine setElectrostaticSummationMethod(the_ESM)
150	+	integer, intent(in) :: the_ESM
151	+
152	+	if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then
153	+	call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method")
154	+	endif
155	+
156	+	summationMethod = the_ESM
157	+
158	+	end subroutine setElectrostaticSummationMethod
159	+
160	+	subroutine setScreeningMethod(the_SM)
161	+	integer, intent(in) :: the_SM
162	+	screeningMethod = the_SM
163	+	end subroutine setScreeningMethod
164	+
165	+	subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw)
166	+	real(kind=dp), intent(in) :: thisRcut
167	+	real(kind=dp), intent(in) :: thisRsw
168	+	defaultCutoff = thisRcut
169	+	rrf = defaultCutoff
170	+	rt = thisRsw
171	+	haveDefaultCutoff = .true.
172	+	end subroutine setElectrostaticCutoffRadius
173	+
174	+	subroutine setDampingAlpha(thisAlpha)
175	+	real(kind=dp), intent(in) :: thisAlpha
176	+	dampingAlpha = thisAlpha
177	+	alpha2 = dampingAlpha*dampingAlpha
178	+	haveDampingAlpha = .true.
179	+	end subroutine setDampingAlpha
180	+
181	+	subroutine setReactionFieldDielectric(thisDielectric)
182	+	real(kind=dp), intent(in) :: thisDielectric
183	+	dielectric = thisDielectric
184	+	haveDielectric = .true.
185	+	end subroutine setReactionFieldDielectric
186	+
187		subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
188	<	is_SplitDipole, is_Quadrupole, status)
189	<
188	>	is_SplitDipole, is_Quadrupole, is_Tap, status)
189	>
190		integer, intent(in) :: c_ident
191		logical, intent(in) :: is_Charge
192		logical, intent(in) :: is_Dipole
193		logical, intent(in) :: is_SplitDipole
194		logical, intent(in) :: is_Quadrupole
195	+	logical, intent(in) :: is_Tap
196		integer, intent(out) :: status
197		integer :: nAtypes, myATID, i, j
198
199		status = 0
200		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
201	<
201	>
202		!! Be simple-minded and assume that we need an ElectrostaticMap that
203		!! is the same size as the total number of atom types
204
205		if (.not.allocated(ElectrostaticMap)) then
206	<
206	>
207		nAtypes = getSize(atypes)
208	<
208	>
209		if (nAtypes == 0) then
210		status = -1
211		return
212		end if
213	<
213	>
214		if (.not. allocated(ElectrostaticMap)) then
215		allocate(ElectrostaticMap(nAtypes))
216		endif
217	<
217	>
218		end if
219
220		if (myATID .gt. size(ElectrostaticMap)) then
221		status = -1
222		return
223		endif
224	<
224	>
225		! set the values for ElectrostaticMap for this atom type:
226
227		ElectrostaticMap(myATID)%c_ident = c_ident
#	Line 127 | Line 229 | contains
229		ElectrostaticMap(myATID)%is_Dipole = is_Dipole
230		ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole
231		ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole
232	<
232	>	ElectrostaticMap(myATID)%is_Tap = is_Tap
233	>
234		end subroutine newElectrostaticType
235
236		subroutine setCharge(c_ident, charge, status)
#	Line 155 | Line 258 | contains
258		call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!")
259		status = -1
260		return
261	<	endif
261	>	endif
262
263		ElectrostaticMap(myATID)%charge = charge
264		end subroutine setCharge
#	Line 246 | Line 349 | contains
349		status = -1
350		return
351		endif
352	<
352	>
353		do i = 1, 3
354	<	ElectrostaticMap(myATID)%quadrupole_moments(i) = &
355	<	quadrupole_moments(i)
356	<	enddo
354	>	ElectrostaticMap(myATID)%quadrupole_moments(i) = &
355	>	quadrupole_moments(i)
356	>	enddo
357
358		end subroutine setQuadrupoleMoments
359
360	<
360	>
361		function getCharge(atid) result (c)
362		integer, intent(in) :: atid
363		integer :: localError
364		real(kind=dp) :: c
365	<
365	>
366		if (.not.allocated(ElectrostaticMap)) then
367		call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!")
368		return
369		end if
370	<
370	>
371		if (.not.ElectrostaticMap(atid)%is_Charge) then
372		call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!")
373		return
374		endif
375	<
375	>
376		c = ElectrostaticMap(atid)%charge
377		end function getCharge
378
#	Line 277 | Line 380 | contains
380		integer, intent(in) :: atid
381		integer :: localError
382		real(kind=dp) :: dm
383	<
383	>
384		if (.not.allocated(ElectrostaticMap)) then
385		call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!")
386		return
387		end if
388	<
388	>
389		if (.not.ElectrostaticMap(atid)%is_Dipole) then
390		call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!")
391		return
392		endif
393	<
393	>
394		dm = ElectrostaticMap(atid)%dipole_moment
395		end function getDipoleMoment
396
397	+	subroutine checkSummationMethod()
398	+
399	+	if (.not.haveDefaultCutoff) then
400	+	call handleError("checkSummationMethod", "no Default Cutoff set!")
401	+	endif
402	+
403	+	rcuti = 1.0d0 / defaultCutoff
404	+	rcuti2 = rcuti*rcuti
405	+	rcuti3 = rcuti2*rcuti
406	+	rcuti4 = rcuti2*rcuti2
407	+
408	+	if (screeningMethod .eq. DAMPED) then
409	+	if (.not.haveDampingAlpha) then
410	+	call handleError("checkSummationMethod", "no Damping Alpha set!")
411	+	endif
412	+
413	+	if (.not.haveDefaultCutoff) then
414	+	call handleError("checkSummationMethod", "no Default Cutoff set!")
415	+	endif
416	+
417	+	constEXP = exp(-alpha2*defaultCutoff*defaultCutoff)
418	+	invRootPi = 0.56418958354775628695d0
419	+	alphaPi = 2.0d0*dampingAlpha*invRootPi
420	+	f0c = derfc(dampingAlpha*defaultCutoff)
421	+	f1c = alphaPi*defaultCutoff*constEXP + f0c
422	+	f2c = alphaPi*2.0d0*alpha2*constEXP*rcuti2
423	+
424	+	endif
425	+
426	+	if (summationMethod .eq. REACTION_FIELD) then
427	+	if (haveDielectric) then
428	+	defaultCutoff2 = defaultCutoff*defaultCutoff
429	+	preRF = (dielectric-1.0d0) / &
430	+	((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff)
431	+	preRF2 = 2.0d0*preRF
432	+	else
433	+	call handleError("checkSummationMethod", "Dielectric not set")
434	+	endif
435	+
436	+	endif
437	+
438	+	summationMethodChecked = .true.
439	+	end subroutine checkSummationMethod
440	+
441	+
442		subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
443		vpair, fpair, pot, eFrame, f, t, do_pot)
444	<
444	>
445		logical, intent(in) :: do_pot
446	<
446	>
447		integer, intent(in) :: atom1, atom2
448		integer :: localError
449
450		real(kind=dp), intent(in) :: rij, r2, sw
451		real(kind=dp), intent(in), dimension(3) :: d
452		real(kind=dp), intent(inout) :: vpair
453	<	real(kind=dp), intent(inout), dimension(3) :: fpair
453	>	real(kind=dp), intent(inout), dimension(3) :: fpair
454
455		real( kind = dp ) :: pot
456		real( kind = dp ), dimension(9,nLocal) :: eFrame
457		real( kind = dp ), dimension(3,nLocal) :: f
458	+	real( kind = dp ), dimension(3,nLocal) :: felec
459		real( kind = dp ), dimension(3,nLocal) :: t
311	–
312	–	real (kind = dp), dimension(3) :: ul_i
313	–	real (kind = dp), dimension(3) :: ul_j
460
461	+	real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
462	+	real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j
463	+	real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i
464	+	real (kind = dp), dimension(3) :: dudux_j, duduy_j, duduz_j
465	+
466		logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole
467		logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole
468	+	logical :: i_is_Tap, j_is_Tap
469		integer :: me1, me2, id1, id2
470		real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j
471	<	real (kind=dp) :: ct_i, ct_j, ct_ij, a1
472	<	real (kind=dp) :: riji, ri2, ri3, ri4
473	<	real (kind=dp) :: pref, vterm, epot, dudr
471	>	real (kind=dp) :: qxx_i, qyy_i, qzz_i
472	>	real (kind=dp) :: qxx_j, qyy_j, qzz_j
473	>	real (kind=dp) :: cx_i, cy_i, cz_i
474	>	real (kind=dp) :: cx_j, cy_j, cz_j
475	>	real (kind=dp) :: cx2, cy2, cz2
476	>	real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1
477	>	real (kind=dp) :: riji, ri, ri2, ri3, ri4
478	>	real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
479	>	real (kind=dp) :: xhat, yhat, zhat
480		real (kind=dp) :: dudx, dudy, dudz
481	<	real (kind=dp) :: drdxj, drdyj, drdzj
482	<	real (kind=dp) :: duduix, duduiy, duduiz, dudujx, dudujy, dudujz
481	>	real (kind=dp) :: scale, sc2, bigR
482	>	real (kind=dp) :: varEXP
483	>	real (kind=dp) :: pot_term
484	>	real (kind=dp) :: preVal, rfVal
485
326	–
486		if (.not.allocated(ElectrostaticMap)) then
487		call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
488		return
489		end if
490
491	+	if (.not.summationMethodChecked) then
492	+	call checkSummationMethod()
493	+	endif
494	+
495		#ifdef IS_MPI
496		me1 = atid_Row(atom1)
497		me2 = atid_Col(atom2)
#	Line 337 | Line 500 | contains
500		me2 = atid(atom2)
501		#endif
502
503	+	!!$    if (rij .ge. defaultCutoff) then
504	+	!!$       write(*,*) 'warning: rij = ', rij, ' rcut = ', defaultCutoff, ' sw = ', sw
505	+	!!$    endif
506	+
507		!! some variables we'll need independent of electrostatic type:
508
509		riji = 1.0d0 / rij
510	+
511	+	xhat = d(1) * riji
512	+	yhat = d(2) * riji
513	+	zhat = d(3) * riji
514
344	–	!! these are also useful as the unit vector of \vec{r}
345	–	!! \hat{r} = \vec{r} / r =   {(x_j-x_i) / r, (y_j-y_i)/r, (z_j-z_i)/r}
346	–
347	–	drdxj = d(1) * riji
348	–	drdyj = d(2) * riji
349	–	drdzj = d(3) * riji
350	–
515		!! logicals
352	–
516		i_is_Charge = ElectrostaticMap(me1)%is_Charge
517		i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
518		i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole
519		i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole
520	+	i_is_Tap = ElectrostaticMap(me1)%is_Tap
521
522		j_is_Charge = ElectrostaticMap(me2)%is_Charge
523		j_is_Dipole = ElectrostaticMap(me2)%is_Dipole
524		j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole
525		j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole
526	+	j_is_Tap = ElectrostaticMap(me2)%is_Tap
527
528		if (i_is_Charge) then
529		q_i = ElectrostaticMap(me1)%charge
530		endif
531	<
531	>
532		if (i_is_Dipole) then
533		mu_i = ElectrostaticMap(me1)%dipole_moment
534		#ifdef IS_MPI
535	<	ul_i(1) = eFrame_Row(3,atom1)
536	<	ul_i(2) = eFrame_Row(6,atom1)
537	<	ul_i(3) = eFrame_Row(9,atom1)
535	>	uz_i(1) = eFrame_Row(3,atom1)
536	>	uz_i(2) = eFrame_Row(6,atom1)
537	>	uz_i(3) = eFrame_Row(9,atom1)
538		#else
539	<	ul_i(1) = eFrame(3,atom1)
540	<	ul_i(2) = eFrame(6,atom1)
541	<	ul_i(3) = eFrame(9,atom1)
539	>	uz_i(1) = eFrame(3,atom1)
540	>	uz_i(2) = eFrame(6,atom1)
541	>	uz_i(3) = eFrame(9,atom1)
542		#endif
543	<	ct_i = ul_i(1)*drdxj + ul_i(2)*drdyj + ul_i(3)*drdzj
543	>	ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
544
545		if (i_is_SplitDipole) then
546		d_i = ElectrostaticMap(me1)%split_dipole_distance
547		endif
548	<
548	>
549		endif
550
551	+	if (i_is_Quadrupole) then
552	+	qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1)
553	+	qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2)
554	+	qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3)
555	+	#ifdef IS_MPI
556	+	ux_i(1) = eFrame_Row(1,atom1)
557	+	ux_i(2) = eFrame_Row(4,atom1)
558	+	ux_i(3) = eFrame_Row(7,atom1)
559	+	uy_i(1) = eFrame_Row(2,atom1)
560	+	uy_i(2) = eFrame_Row(5,atom1)
561	+	uy_i(3) = eFrame_Row(8,atom1)
562	+	uz_i(1) = eFrame_Row(3,atom1)
563	+	uz_i(2) = eFrame_Row(6,atom1)
564	+	uz_i(3) = eFrame_Row(9,atom1)
565	+	#else
566	+	ux_i(1) = eFrame(1,atom1)
567	+	ux_i(2) = eFrame(4,atom1)
568	+	ux_i(3) = eFrame(7,atom1)
569	+	uy_i(1) = eFrame(2,atom1)
570	+	uy_i(2) = eFrame(5,atom1)
571	+	uy_i(3) = eFrame(8,atom1)
572	+	uz_i(1) = eFrame(3,atom1)
573	+	uz_i(2) = eFrame(6,atom1)
574	+	uz_i(3) = eFrame(9,atom1)
575	+	#endif
576	+	cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat
577	+	cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat
578	+	cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
579	+	endif
580	+
581		if (j_is_Charge) then
582		q_j = ElectrostaticMap(me2)%charge
583		endif
584	<
584	>
585		if (j_is_Dipole) then
586		mu_j = ElectrostaticMap(me2)%dipole_moment
587		#ifdef IS_MPI
588	<	ul_j(1) = eFrame_Col(3,atom2)
589	<	ul_j(2) = eFrame_Col(6,atom2)
590	<	ul_j(3) = eFrame_Col(9,atom2)
588	>	uz_j(1) = eFrame_Col(3,atom2)
589	>	uz_j(2) = eFrame_Col(6,atom2)
590	>	uz_j(3) = eFrame_Col(9,atom2)
591		#else
592	<	ul_j(1) = eFrame(3,atom2)
593	<	ul_j(2) = eFrame(6,atom2)
594	<	ul_j(3) = eFrame(9,atom2)
592	>	uz_j(1) = eFrame(3,atom2)
593	>	uz_j(2) = eFrame(6,atom2)
594	>	uz_j(3) = eFrame(9,atom2)
595		#endif
596	<	ct_j = ul_j(1)*drdxj + ul_j(2)*drdyj + ul_j(3)*drdzj
596	>	ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
597
598		if (j_is_SplitDipole) then
599		d_j = ElectrostaticMap(me2)%split_dipole_distance
600		endif
601		endif
602
603	+	if (j_is_Quadrupole) then
604	+	qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1)
605	+	qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2)
606	+	qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3)
607	+	#ifdef IS_MPI
608	+	ux_j(1) = eFrame_Col(1,atom2)
609	+	ux_j(2) = eFrame_Col(4,atom2)
610	+	ux_j(3) = eFrame_Col(7,atom2)
611	+	uy_j(1) = eFrame_Col(2,atom2)
612	+	uy_j(2) = eFrame_Col(5,atom2)
613	+	uy_j(3) = eFrame_Col(8,atom2)
614	+	uz_j(1) = eFrame_Col(3,atom2)
615	+	uz_j(2) = eFrame_Col(6,atom2)
616	+	uz_j(3) = eFrame_Col(9,atom2)
617	+	#else
618	+	ux_j(1) = eFrame(1,atom2)
619	+	ux_j(2) = eFrame(4,atom2)
620	+	ux_j(3) = eFrame(7,atom2)
621	+	uy_j(1) = eFrame(2,atom2)
622	+	uy_j(2) = eFrame(5,atom2)
623	+	uy_j(3) = eFrame(8,atom2)
624	+	uz_j(1) = eFrame(3,atom2)
625	+	uz_j(2) = eFrame(6,atom2)
626	+	uz_j(3) = eFrame(9,atom2)
627	+	#endif
628	+	cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat
629	+	cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
630	+	cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
631	+	endif
632	+
633		epot = 0.0_dp
634		dudx = 0.0_dp
635		dudy = 0.0_dp
636		dudz = 0.0_dp
637
638	<	duduix = 0.0_dp
639	<	duduiy = 0.0_dp
640	<	duduiz = 0.0_dp
638	>	dudux_i = 0.0_dp
639	>	duduy_i = 0.0_dp
640	>	duduz_i = 0.0_dp
641
642	<	dudujx = 0.0_dp
643	<	dudujy = 0.0_dp
644	<	dudujz = 0.0_dp
642	>	dudux_j = 0.0_dp
643	>	duduy_j = 0.0_dp
644	>	duduz_j = 0.0_dp
645
646		if (i_is_Charge) then
647
648		if (j_is_Charge) then
424	–
425	–	vterm = pre11 * q_i * q_j * riji
426	–	vpair = vpair + vterm
427	–	epot = epot + sw*vterm
649
650	<	dudr  = - sw * vterm * riji
650	>	if (summationMethod .eq. SHIFTED_POTENTIAL) then
651	>	if (screeningMethod .eq. DAMPED) then
652	>	f0 = derfc(dampingAlpha*rij)
653	>	varEXP = exp(-alpha2*rij*rij)
654	>	f1 = alphaPi*rij*varEXP + f0c
655	>	endif
656
657	<	dudx = dudx + dudr * drdxj
658	<	dudy = dudy + dudr * drdyj
659	<	dudz = dudz + dudr * drdzj
660	<
657	>	vterm = pre11 * q_i * q_j * (riji*f0 - rcuti*f0c)
658	>	vpair = vpair + vterm
659	>	epot = epot + sw*vterm
660	>
661	>	dudr  = -sw*pre11*q_i*q_j * riji * riji * f1
662	>
663	>	dudx = dudx + dudr * xhat
664	>	dudy = dudy + dudr * yhat
665	>	dudz = dudz + dudr * zhat
666	>
667	>	elseif (summationMethod .eq. SHIFTED_FORCE) then
668	>	if (screeningMethod .eq. DAMPED) then
669	>	f0 = derfc(dampingAlpha*rij)
670	>	varEXP = exp(-alpha2*rij*rij)
671	>	f1 = alphaPi*rij*varEXP + f0
672	>	endif
673	>
674	>	vterm = pre11 * q_i * q_j * ( riji*f0 - rcuti*f0c + &
675	>	f1c*rcuti2*(rij-defaultCutoff) )
676	>
677	>	vpair = vpair + vterm
678	>	epot = epot + sw*vterm
679	>
680	>	dudr  = -sw*pre11*q_i*q_j * (riji*riji*f1 - rcuti2*f1c)
681	>
682	>	dudx = dudx + dudr * xhat
683	>	dudy = dudy + dudr * yhat
684	>	dudz = dudz + dudr * zhat
685	>
686	>	elseif (summationMethod .eq. REACTION_FIELD) then
687	>	preVal = pre11 * q_i * q_j
688	>	rfVal = preRF*rij*rij
689	>	vterm = preVal * ( riji + rfVal )
690	>
691	>	vpair = vpair + vterm
692	>	epot = epot + sw*vterm
693	>
694	>	dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
695	>
696	>	dudx = dudx + dudr * xhat
697	>	dudy = dudy + dudr * yhat
698	>	dudz = dudz + dudr * zhat
699	>
700	>	else
701	>	vterm = pre11 * q_i * q_j * riji
702	>	vpair = vpair + vterm
703	>	epot = epot + sw*vterm
704	>
705	>	dudr  = - sw * vterm * riji
706	>
707	>	dudx = dudx + dudr * xhat
708	>	dudy = dudy + dudr * yhat
709	>	dudz = dudz + dudr * zhat
710	>
711	>	endif
712	>
713		endif
714
715		if (j_is_Dipole) then
716
439	–	ri2 = riji * riji
440	–	ri3 = ri2 * riji
441	–
717		pref = pre12 * q_i * mu_j
443	–	vterm = pref * ct_j * riji * riji
444	–	vpair = vpair + vterm
445	–	epot = epot + sw * vterm
718
719	<	dudx = dudx + pref * sw * ri3 * ( ul_j(1) + 3.0d0 * ct_j * drdxj)
720	<	dudy = dudy + pref * sw * ri3 * ( ul_j(2) + 3.0d0 * ct_j * drdyj)
721	<	dudz = dudz + pref * sw * ri3 * ( ul_j(3) + 3.0d0 * ct_j * drdzj)
719	>	!!$          if (summationMethod .eq. UNDAMPED_WOLF) then
720	>	!!$             ri2 = riji * riji
721	>	!!$             ri3 = ri2 * riji
722	>	!!$
723	>	!!$             pref = pre12 * q_i * mu_j
724	>	!!$             vterm = - pref * ct_j * (ri2 - rcuti2)
725	>	!!$             vpair = vpair + vterm
726	>	!!$             epot = epot + sw*vterm
727	>	!!$
728	>	!!$             !! this has a + sign in the () because the rij vector is
729	>	!!$             !! r_j - r_i and the charge-dipole potential takes the origin
730	>	!!$             !! as the point dipole, which is atom j in this case.
731	>	!!$
732	>	!!$             dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
733	>	!!$                  - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) )
734	>	!!$             dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
735	>	!!$                  - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) )
736	>	!!$             dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
737	>	!!$                  - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) )
738	>	!!$
739	>	!!$             duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
740	>	!!$             duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
741	>	!!$             duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
742	>	!!$
743	>	!!$          elseif (summationMethod .eq. REACTION_FIELD) then
744
745	<	dudujx = dudujx - pref * sw * ri2 * drdxj
746	<	dudujy = dudujy - pref * sw * ri2 * drdyj
747	<	dudujz = dudujz - pref * sw * ri2 * drdzj
748	<
745	>	if (summationMethod .eq. REACTION_FIELD) then
746	>	ri2 = riji * riji
747	>	ri3 = ri2 * riji
748	>
749	>	pref = pre12 * q_i * mu_j
750	>	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
751	>	vpair = vpair + vterm
752	>	epot = epot + sw*vterm
753	>
754	>	!! this has a + sign in the () because the rij vector is
755	>	!! r_j - r_i and the charge-dipole potential takes the origin
756	>	!! as the point dipole, which is atom j in this case.
757	>
758	>	dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - &
759	>	preRF2*uz_j(1) )
760	>	dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - &
761	>	preRF2*uz_j(2) )
762	>	dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - &
763	>	preRF2*uz_j(3) )
764	>	duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij )
765	>	duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij )
766	>	duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij )
767	>
768	>	else
769	>	if (j_is_SplitDipole) then
770	>	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
771	>	ri = 1.0_dp / BigR
772	>	scale = rij * ri
773	>	else
774	>	ri = riji
775	>	scale = 1.0_dp
776	>	endif
777	>
778	>	ri2 = ri * ri
779	>	ri3 = ri2 * ri
780	>	sc2 = scale * scale
781	>
782	>	pref = pre12 * q_i * mu_j
783	>	vterm = - pref * ct_j * ri2 * scale
784	>	vpair = vpair + vterm
785	>	epot = epot + sw*vterm
786	>
787	>	!! this has a + sign in the () because the rij vector is
788	>	!! r_j - r_i and the charge-dipole potential takes the origin
789	>	!! as the point dipole, which is atom j in this case.
790	>
791	>	dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
792	>	dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
793	>	dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
794	>
795	>	duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale
796	>	duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale
797	>	duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale
798	>
799	>	endif
800		endif
456	–	endif
457	–
458	–	if (i_is_Dipole) then
459	–
460	–	if (j_is_Charge) then
801
802	+	if (j_is_Quadrupole) then
803		ri2 = riji * riji
804		ri3 = ri2 * riji
805	+	ri4 = ri2 * ri2
806	+	cx2 = cx_j * cx_j
807	+	cy2 = cy_j * cy_j
808	+	cz2 = cz_j * cz_j
809
810	<	pref = pre12 * q_j * mu_i
811	<	vterm = pref * ct_i * riji * riji
812	<	vpair = vpair + vterm
813	<	epot = epot + sw * vterm
810	>	!!$          if (summationMethod .eq. UNDAMPED_WOLF) then
811	>	!!$             pref =  pre14 * q_i / 3.0_dp
812	>	!!$             vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
813	>	!!$                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
814	>	!!$                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
815	>	!!$             vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
816	>	!!$                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
817	>	!!$                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
818	>	!!$             vpair = vpair + ( vterm1 - vterm2 )
819	>	!!$             epot = epot + sw*( vterm1 - vterm2 )
820	>	!!$
821	>	!!$             dudx = dudx - (5.0_dp * &
822	>	!!$                  (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( &
823	>	!!$                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - &
824	>	!!$                  qxx_j*2.0_dp*(xhat - rcuti*d(1))) + &
825	>	!!$                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - &
826	>	!!$                  qyy_j*2.0_dp*(xhat - rcuti*d(1))) + &
827	>	!!$                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - &
828	>	!!$                  qzz_j*2.0_dp*(xhat - rcuti*d(1))) )
829	>	!!$             dudy = dudy - (5.0_dp * &
830	>	!!$                  (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( &
831	>	!!$                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - &
832	>	!!$                  qxx_j*2.0_dp*(yhat - rcuti*d(2))) + &
833	>	!!$                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - &
834	>	!!$                  qyy_j*2.0_dp*(yhat - rcuti*d(2))) + &
835	>	!!$                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - &
836	>	!!$                  qzz_j*2.0_dp*(yhat - rcuti*d(2))) )
837	>	!!$             dudz = dudz - (5.0_dp * &
838	>	!!$                  (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( &
839	>	!!$                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - &
840	>	!!$                  qxx_j*2.0_dp*(zhat - rcuti*d(3))) + &
841	>	!!$                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - &
842	>	!!$                  qyy_j*2.0_dp*(zhat - rcuti*d(3))) + &
843	>	!!$                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - &
844	>	!!$                  qzz_j*2.0_dp*(zhat - rcuti*d(3))) )
845	>	!!$
846	>	!!$             dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -&
847	>	!!$                  rcuti4*(qxx_j*6.0_dp*cx_j*d(1)))
848	>	!!$             dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -&
849	>	!!$                  rcuti4*(qxx_j*6.0_dp*cx_j*d(2)))
850	>	!!$             dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -&
851	>	!!$                  rcuti4*(qxx_j*6.0_dp*cx_j*d(3)))
852	>	!!$
853	>	!!$             duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -&
854	>	!!$                  rcuti4*(qyy_j*6.0_dp*cx_j*d(1)))
855	>	!!$             duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -&
856	>	!!$                  rcuti4*(qyy_j*6.0_dp*cx_j*d(2)))
857	>	!!$             duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -&
858	>	!!$                  rcuti4*(qyy_j*6.0_dp*cx_j*d(3)))
859	>	!!$
860	>	!!$             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -&
861	>	!!$                  rcuti4*(qzz_j*6.0_dp*cx_j*d(1)))
862	>	!!$             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -&
863	>	!!$                  rcuti4*(qzz_j*6.0_dp*cx_j*d(2)))
864	>	!!$             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -&
865	>	!!$                  rcuti4*(qzz_j*6.0_dp*cx_j*d(3)))
866	>	!!$
867	>	!!$          else
868	>	pref =  pre14 * q_i / 3.0_dp
869	>	vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
870	>	qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
871	>	qzz_j * (3.0_dp*cz2 - 1.0_dp))
872	>	vpair = vpair + vterm
873	>	epot = epot + sw*vterm
874	>
875	>	dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
876	>	qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
877	>	qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
878	>	qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
879	>	dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( &
880	>	qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
881	>	qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
882	>	qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
883	>	dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( &
884	>	qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
885	>	qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
886	>	qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
887	>
888	>	dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
889	>	dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
890	>	dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
891	>
892	>	duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
893	>	duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
894	>	duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
895	>
896	>	duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
897	>	duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
898	>	duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
899	>
900	>	!!$          endif
901	>	endif
902	>	endif
903
904	<	dudx = dudx + pref * sw * ri3 * ( ul_i(1) - 3.0d0 * ct_i * drdxj)
471	<	dudy = dudy + pref * sw * ri3 * ( ul_i(2) - 3.0d0 * ct_i * drdyj)
472	<	dudz = dudz + pref * sw * ri3 * ( ul_i(3) - 3.0d0 * ct_i * drdzj)
904	>	if (i_is_Dipole) then
905
906	<	duduix = duduix + pref * sw * ri2 * drdxj
907	<	duduiy = duduiy + pref * sw * ri2 * drdyj
908	<	duduiz = duduiz + pref * sw * ri2 * drdzj
909	<	endif
906	>	if (j_is_Charge) then
907	>
908	>	if (summationMethod .eq. SHIFTED_POTENTIAL) then
909	>	ri2 = riji * riji
910	>	ri3 = ri2 * riji
911	>
912	>	pref = pre12 * q_j * mu_i
913	>	pot_term = ri2 - rcuti2
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)-3.0d0*ct_i*xhat) )
919	>	dudy = dudy + sw*pref * ( ri3*(uz_i(2)-3.0d0*ct_i*yhat) )
920	>	dudz = dudz + sw*pref * ( ri3*(uz_i(3)-3.0d0*ct_i*zhat) )
921	>
922	>	duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
923	>	duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
924	>	duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
925
926	<	if (j_is_Dipole) then
926	>	elseif (summationMethod .eq. SHIFTED_FORCE) then
927	>	ri2 = riji * riji
928	>	ri3 = ri2 * riji
929
930	<	ct_ij = ul_i(1)*ul_j(1) + ul_i(2)*ul_j(2) + ul_i(3)*ul_j(3)
930	>	pref = pre12 * q_j * mu_i
931	>	pot_term = ri2 - rcuti2 + 2.0d0*rcuti3*( rij - defaultCutoff )
932	>	vterm = pref * ct_i * pot_term
933	>	vpair = vpair + vterm
934	>	epot = epot + sw*vterm
935	>
936	>	dudx = dudx + sw*pref * ( (ri3-rcuti3)*(uz_i(1)-3.0d0*ct_i*xhat) )
937	>	dudy = dudy + sw*pref * ( (ri3-rcuti3)*(uz_i(2)-3.0d0*ct_i*yhat) )
938	>	dudz = dudz + sw*pref * ( (ri3-rcuti3)*(uz_i(3)-3.0d0*ct_i*zhat) )
939	>
940	>	duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
941	>	duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
942	>	duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
943	>
944	>	elseif (summationMethod .eq. REACTION_FIELD) then
945	>	ri2 = riji * riji
946	>	ri3 = ri2 * riji
947	>
948	>	pref = pre12 * q_j * mu_i
949	>	vterm = pref * ct_i * ( ri2 - preRF2*rij )
950	>	vpair = vpair + vterm
951	>	epot = epot + sw*vterm
952	>
953	>	dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - &
954	>	preRF2*uz_i(1) )
955	>	dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - &
956	>	preRF2*uz_i(2) )
957	>	dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - &
958	>	preRF2*uz_i(3) )
959	>
960	>	duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij )
961	>	duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij )
962	>	duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij )
963	>
964	>	else
965	>	if (i_is_SplitDipole) then
966	>	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
967	>	ri = 1.0_dp / BigR
968	>	scale = rij * ri
969	>	else
970	>	ri = riji
971	>	scale = 1.0_dp
972	>	endif
973	>
974	>	ri2 = ri * ri
975	>	ri3 = ri2 * ri
976	>	sc2 = scale * scale
977	>
978	>	pref = pre12 * q_j * mu_i
979	>	vterm = pref * ct_i * ri2 * scale
980	>	vpair = vpair + vterm
981	>	epot = epot + sw*vterm
982	>
983	>	dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
984	>	dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
985	>	dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
986	>
987	>	duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale
988	>	duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale
989	>	duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale
990	>	endif
991	>	endif
992	>
993	>	if (j_is_Dipole) then
994	>	ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
995	>
996		ri2 = riji * riji
997		ri3 = ri2 * riji
998		ri4 = ri2 * ri2
485	–
486	–	pref = pre22 * mu_i * mu_j
487	–	vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j)
488	–	vpair = vpair + vterm
489	–	epot = epot + sw * vterm
999
1000	<	a1 = 5.0d0 * ct_i * ct_j - ct_ij
1000	>	pref = pre22 * mu_i * mu_j
1001
1002	<	dudx = dudx + pref*sw*3.0d0*ri4*(a1*drdxj-ct_i*ul_j(1)-ct_j*ul_i(1))
1003	<	dudy = dudy + pref*sw*3.0d0*ri4*(a1*drdyj-ct_i*ul_j(2)-ct_j*ul_i(2))
1004	<	dudz = dudz + pref*sw*3.0d0*ri4*(a1*drdzj-ct_i*ul_j(3)-ct_j*ul_i(3))
1002	>	!!$          if (summationMethod .eq. SHIFTED_POTENTIAL) then
1003	>	!!$             a0 = ct_ij - 3.0d0 * ct_i * ct_j
1004	>	!!$             pot_term = ri3 - rcuti3
1005	>	!!$
1006	>	!!$             vterm = pref*pot_term*a0
1007	>	!!$             vpair = vpair + vterm
1008	>	!!$             epot = epot + sw*vterm
1009	>	!!$
1010	>	!!$             a1 = 5.0d0 * ct_i * ct_j - ct_ij
1011	>	!!$
1012	>	!!$             dudx = dudx + sw*pref*3.0d0*ri4 &
1013	>	!!$                  * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1014	>	!!$             dudy = dudy + sw*pref*3.0d0*ri4 &
1015	>	!!$                  * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1016	>	!!$             dudz = dudz + sw*pref*3.0d0*ri4 &
1017	>	!!$                  * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1018	>	!!$
1019	>	!!$             duduz_i(1) = duduz_i(1) + sw*pref*( pot_term &
1020	>	!!$                  * (uz_j(1) - 3.0d0*ct_j*xhat) )
1021	>	!!$             duduz_i(2) = duduz_i(2) + sw*pref*( pot_term &
1022	>	!!$                  * (uz_j(2) - 3.0d0*ct_j*yhat) )
1023	>	!!$             duduz_i(3) = duduz_i(3) + sw*pref*( pot_term &
1024	>	!!$                  * (uz_j(3) - 3.0d0*ct_j*zhat) )
1025	>	!!$             duduz_j(1) = duduz_j(1) + sw*pref*( pot_term &
1026	>	!!$                  * (uz_i(1) - 3.0d0*ct_i*xhat) )
1027	>	!!$             duduz_j(2) = duduz_j(2) + sw*pref*( pot_term &
1028	>	!!$                  * (uz_i(2) - 3.0d0*ct_i*yhat) )
1029	>	!!$             duduz_j(3) = duduz_j(3) + sw*pref*( pot_term &
1030	>	!!$                  * (uz_i(3) - 3.0d0*ct_i*zhat) )
1031	>	!!$
1032	>	!!$          elseif (summationMethod .eq. SHIFTED_FORCE) then
1033	>	!!$             a0 = ct_ij - 3.0d0 * ct_i * ct_j
1034	>	!!$             pot_term = ri3 - rcuti3 + 3.0d0*rcuti4*( rij - defaultCutoff )
1035	>	!!$
1036	>	!!$             vterm = pref*pot_term*a0
1037	>	!!$             vpair = vpair + vterm
1038	>	!!$             epot = epot + sw*vterm
1039	>	!!$
1040	>	!!$             a1 = 5.0d0 * ct_i * ct_j - ct_ij
1041	>	!!$
1042	>	!!$             dudx = dudx + sw*pref*3.0d0*( ri4 - rcuti4 ) &
1043	>	!!$                             * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1044	>	!!$             dudy = dudy + sw*pref*3.0d0*( ri4 - rcuti4 ) &
1045	>	!!$                             * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1046	>	!!$             dudz = dudz + sw*pref*3.0d0*( ri4 - rcuti4 ) &
1047	>	!!$                             * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1048	>	!!$
1049	>	!!$             duduz_i(1) = duduz_i(1) + sw*pref*( pot_term &
1050	>	!!$                  * (uz_j(1) - 3.0d0*ct_j*xhat) )
1051	>	!!$             duduz_i(2) = duduz_i(2) + sw*pref*( pot_term &
1052	>	!!$                  * (uz_j(2) - 3.0d0*ct_j*yhat) )
1053	>	!!$             duduz_i(3) = duduz_i(3) + sw*pref*( pot_term &
1054	>	!!$                  * (uz_j(3) - 3.0d0*ct_j*zhat) )
1055	>	!!$             duduz_j(1) = duduz_j(1) + sw*pref*( pot_term &
1056	>	!!$                  * (uz_i(1) - 3.0d0*ct_i*xhat) )
1057	>	!!$             duduz_j(2) = duduz_j(2) + sw*pref*( pot_term &
1058	>	!!$                  * (uz_i(2) - 3.0d0*ct_i*yhat) )
1059	>	!!$             duduz_j(3) = duduz_j(3) + sw*pref*( pot_term &
1060	>	!!$                  * (uz_i(3) - 3.0d0*ct_i*zhat) )
1061	>	!!$
1062	>	!!$          elseif (summationMethod .eq. REACTION_FIELD) then
1063	>	if (summationMethod .eq. REACTION_FIELD) then
1064	>	vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - &
1065	>	preRF2*ct_ij )
1066	>	vpair = vpair + vterm
1067	>	epot = epot + sw*vterm
1068	>
1069	>	a1 = 5.0d0 * ct_i * ct_j - ct_ij
1070	>
1071	>	dudx = dudx + sw*pref*3.0d0*ri4 &
1072	>	* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1073	>	dudy = dudy + sw*pref*3.0d0*ri4 &
1074	>	* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1075	>	dudz = dudz + sw*pref*3.0d0*ri4 &
1076	>	* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1077	>
1078	>	duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1079	>	- preRF2*uz_j(1))
1080	>	duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1081	>	- preRF2*uz_j(2))
1082	>	duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1083	>	- preRF2*uz_j(3))
1084	>	duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1085	>	- preRF2*uz_i(1))
1086	>	duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1087	>	- preRF2*uz_i(2))
1088	>	duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1089	>	- preRF2*uz_i(3))
1090
1091	<	duduix = duduix + pref*sw*ri3*(ul_j(1) - 3.0d0*ct_j*drdxj)
1092	<	duduiy = duduiy + pref*sw*ri3*(ul_j(2) - 3.0d0*ct_j*drdyj)
1093	<	duduiz = duduiz + pref*sw*ri3*(ul_j(3) - 3.0d0*ct_j*drdzj)
1091	>	else
1092	>	if (i_is_SplitDipole) then
1093	>	if (j_is_SplitDipole) then
1094	>	BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
1095	>	else
1096	>	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
1097	>	endif
1098	>	ri = 1.0_dp / BigR
1099	>	scale = rij * ri
1100	>	else
1101	>	if (j_is_SplitDipole) then
1102	>	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
1103	>	ri = 1.0_dp / BigR
1104	>	scale = rij * ri
1105	>	else
1106	>	ri = riji
1107	>	scale = 1.0_dp
1108	>	endif
1109	>	endif
1110	>
1111	>	sc2 = scale * scale
1112
1113	<	dudujx = dudujx + pref*sw*ri3*(ul_i(1) - 3.0d0*ct_i*drdxj)
1114	<	dudujy = dudujy + pref*sw*ri3*(ul_i(2) - 3.0d0*ct_i*drdyj)
1115	<	dudujz = dudujz + pref*sw*ri3*(ul_i(3) - 3.0d0*ct_i*drdzj)
1113	>	vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
1114	>	vpair = vpair + vterm
1115	>	epot = epot + sw*vterm
1116	>
1117	>	a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
1118	>
1119	>	dudx = dudx + sw*pref*3.0d0*ri4*scale &
1120	>	*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1121	>	dudy = dudy + sw*pref*3.0d0*ri4*scale &
1122	>	*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1123	>	dudz = dudz + sw*pref*3.0d0*ri4*scale &
1124	>	*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1125	>
1126	>	duduz_i(1) = duduz_i(1) + sw*pref*ri3 &
1127	>	*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
1128	>	duduz_i(2) = duduz_i(2) + sw*pref*ri3 &
1129	>	*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
1130	>	duduz_i(3) = duduz_i(3) + sw*pref*ri3 &
1131	>	*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
1132	>
1133	>	duduz_j(1) = duduz_j(1) + sw*pref*ri3 &
1134	>	*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1135	>	duduz_j(2) = duduz_j(2) + sw*pref*ri3 &
1136	>	*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
1137	>	duduz_j(3) = duduz_j(3) + sw*pref*ri3 &
1138	>	*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
1139	>	endif
1140		endif
1141	+	endif
1142
1143	+	if (i_is_Quadrupole) then
1144	+	if (j_is_Charge) then
1145	+
1146	+	ri2 = riji * riji
1147	+	ri3 = ri2 * riji
1148	+	ri4 = ri2 * ri2
1149	+	cx2 = cx_i * cx_i
1150	+	cy2 = cy_i * cy_i
1151	+	cz2 = cz_i * cz_i
1152	+
1153	+	!!$          if (summationMethod .eq. UNDAMPED_WOLF) then
1154	+	!!$             pref = pre14 * q_j / 3.0_dp
1155	+	!!$             vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1156	+	!!$                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1157	+	!!$                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1158	+	!!$             vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1159	+	!!$                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1160	+	!!$                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1161	+	!!$             vpair = vpair + ( vterm1 - vterm2 )
1162	+	!!$             epot = epot + sw*( vterm1 - vterm2 )
1163	+	!!$
1164	+	!!$             dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +&
1165	+	!!$                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
1166	+	!!$                  qxx_i*2.0_dp*(xhat - rcuti*d(1))) + &
1167	+	!!$                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - &
1168	+	!!$                  qyy_i*2.0_dp*(xhat - rcuti*d(1))) + &
1169	+	!!$                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - &
1170	+	!!$                  qzz_i*2.0_dp*(xhat - rcuti*d(1))) )
1171	+	!!$             dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +&
1172	+	!!$                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
1173	+	!!$                  qxx_i*2.0_dp*(yhat - rcuti*d(2))) + &
1174	+	!!$                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - &
1175	+	!!$                  qyy_i*2.0_dp*(yhat - rcuti*d(2))) + &
1176	+	!!$                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - &
1177	+	!!$                  qzz_i*2.0_dp*(yhat - rcuti*d(2))) )
1178	+	!!$             dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +&
1179	+	!!$                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
1180	+	!!$                  qxx_i*2.0_dp*(zhat - rcuti*d(3))) + &
1181	+	!!$                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - &
1182	+	!!$                  qyy_i*2.0_dp*(zhat - rcuti*d(3))) + &
1183	+	!!$                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - &
1184	+	!!$                  qzz_i*2.0_dp*(zhat - rcuti*d(3))) )
1185	+	!!$
1186	+	!!$             dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -&
1187	+	!!$                  rcuti4*(qxx_i*6.0_dp*cx_i*d(1)))
1188	+	!!$             dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -&
1189	+	!!$                  rcuti4*(qxx_i*6.0_dp*cx_i*d(2)))
1190	+	!!$             dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -&
1191	+	!!$                  rcuti4*(qxx_i*6.0_dp*cx_i*d(3)))
1192	+	!!$
1193	+	!!$             duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -&
1194	+	!!$                  rcuti4*(qyy_i*6.0_dp*cx_i*d(1)))
1195	+	!!$             duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -&
1196	+	!!$                  rcuti4*(qyy_i*6.0_dp*cx_i*d(2)))
1197	+	!!$             duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -&
1198	+	!!$                  rcuti4*(qyy_i*6.0_dp*cx_i*d(3)))
1199	+	!!$
1200	+	!!$             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -&
1201	+	!!$                  rcuti4*(qzz_i*6.0_dp*cx_i*d(1)))
1202	+	!!$             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -&
1203	+	!!$                  rcuti4*(qzz_i*6.0_dp*cx_i*d(2)))
1204	+	!!$             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -&
1205	+	!!$                  rcuti4*(qzz_i*6.0_dp*cx_i*d(3)))
1206	+	!!$
1207	+	!!$          else
1208	+	pref = pre14 * q_j / 3.0_dp
1209	+	vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1210	+	qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1211	+	qzz_i * (3.0_dp*cz2 - 1.0_dp))
1212	+	vpair = vpair + vterm
1213	+	epot = epot + sw*vterm
1214	+
1215	+	dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
1216	+	qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1217	+	qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1218	+	qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1219	+	dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
1220	+	qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1221	+	qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1222	+	qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1223	+	dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
1224	+	qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1225	+	qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1226	+	qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1227	+
1228	+	dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
1229	+	dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
1230	+	dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1231	+
1232	+	duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1233	+	duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1234	+	duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1235	+
1236	+	duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1237	+	duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1238	+	duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1239	+	!!$          endif
1240	+	endif
1241		endif
1242	<
1242	>
1243	>
1244		if (do_pot) then
1245		#ifdef IS_MPI
1246	<	pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
1247	<	pot_col(atom2) = pot_col(atom2) + 0.5d0*epot
1246	>	pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot
1247	>	pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot
1248		#else
1249		pot = pot + epot
1250		#endif
1251		endif
1252	<
1252	>
1253		#ifdef IS_MPI
1254		f_Row(1,atom1) = f_Row(1,atom1) + dudx
1255		f_Row(2,atom1) = f_Row(2,atom1) + dudy
1256		f_Row(3,atom1) = f_Row(3,atom1) + dudz
1257	<
1257	>
1258		f_Col(1,atom2) = f_Col(1,atom2) - dudx
1259		f_Col(2,atom2) = f_Col(2,atom2) - dudy
1260		f_Col(3,atom2) = f_Col(3,atom2) - dudz
1261	<
1261	>
1262		if (i_is_Dipole .or. i_is_Quadrupole) then
1263	<	t_Row(1,atom1) = t_Row(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1264	<	t_Row(2,atom1) = t_Row(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1265	<	t_Row(3,atom1) = t_Row(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1263	>	t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1264	>	t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1265	>	t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1266		endif
1267	+	if (i_is_Quadrupole) then
1268	+	t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1269	+	t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1270	+	t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1271
1272	+	t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1273	+	t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1274	+	t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1275	+	endif
1276	+
1277		if (j_is_Dipole .or. j_is_Quadrupole) then
1278	<	t_Col(1,atom2) = t_Col(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1279	<	t_Col(2,atom2) = t_Col(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1280	<	t_Col(3,atom2) = t_Col(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1278	>	t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1279	>	t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1280	>	t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1281		endif
1282	+	if (j_is_Quadrupole) then
1283	+	t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1284	+	t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1285	+	t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1286
1287	+	t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1288	+	t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1289	+	t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1290	+	endif
1291	+
1292		#else
1293		f(1,atom1) = f(1,atom1) + dudx
1294		f(2,atom1) = f(2,atom1) + dudy
1295		f(3,atom1) = f(3,atom1) + dudz
1296	<
1296	>
1297		f(1,atom2) = f(1,atom2) - dudx
1298		f(2,atom2) = f(2,atom2) - dudy
1299		f(3,atom2) = f(3,atom2) - dudz
1300	<
1300	>
1301		if (i_is_Dipole .or. i_is_Quadrupole) then
1302	<	t(1,atom1) = t(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1303	<	t(2,atom1) = t(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1304	<	t(3,atom1) = t(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1302	>	t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1303	>	t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1304	>	t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1305		endif
1306	<
1306	>	if (i_is_Quadrupole) then
1307	>	t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1308	>	t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1309	>	t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1310	>
1311	>	t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1312	>	t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1313	>	t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1314	>	endif
1315	>
1316		if (j_is_Dipole .or. j_is_Quadrupole) then
1317	<	t(1,atom2) = t(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1318	<	t(2,atom2) = t(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1319	<	t(3,atom2) = t(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1317	>	t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1318	>	t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1319	>	t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1320		endif
1321	+	if (j_is_Quadrupole) then
1322	+	t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1323	+	t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1324	+	t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1325	+
1326	+	t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1327	+	t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1328	+	t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1329	+	endif
1330	+
1331		#endif
1332	<
1332	>
1333		#ifdef IS_MPI
1334		id1 = AtomRowToGlobal(atom1)
1335		id2 = AtomColToGlobal(atom2)
#	Line 566 | Line 1339 | contains
1339		#endif
1340
1341		if (molMembershipList(id1) .ne. molMembershipList(id2)) then
1342	<
1342	>
1343		fpair(1) = fpair(1) + dudx
1344		fpair(2) = fpair(2) + dudy
1345		fpair(3) = fpair(3) + dudz
#	Line 575 | Line 1348 | contains
1348
1349		return
1350		end subroutine doElectrostaticPair
578	–
579	–	end module electrostatic_module
1351
1352	+	subroutine destroyElectrostaticTypes()
1353	+
1354	+	if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1355	+
1356	+	end subroutine destroyElectrostaticTypes
1357	+
1358	+	subroutine self_self(atom1, eFrame, mypot, t, do_pot)
1359	+	logical, intent(in) :: do_pot
1360	+	integer, intent(in) :: atom1
1361	+	integer :: atid1
1362	+	real(kind=dp), dimension(9,nLocal) :: eFrame
1363	+	real(kind=dp), dimension(3,nLocal) :: t
1364	+	real(kind=dp) :: mu1, c1
1365	+	real(kind=dp) :: preVal, epot, mypot
1366	+	real(kind=dp) :: eix, eiy, eiz
1367	+
1368	+	! this is a local only array, so we use the local atom type id's:
1369	+	atid1 = atid(atom1)
1370	+
1371	+	if (.not.summationMethodChecked) then
1372	+	call checkSummationMethod()
1373	+	endif
1374	+
1375	+	if (summationMethod .eq. REACTION_FIELD) then
1376	+	if (ElectrostaticMap(atid1)%is_Dipole) then
1377	+	mu1 = getDipoleMoment(atid1)
1378	+
1379	+	preVal = pre22 * preRF2 * mu1*mu1
1380	+	mypot = mypot - 0.5d0*preVal
1381	+
1382	+	! The self-correction term adds into the reaction field vector
1383	+
1384	+	eix = preVal * eFrame(3,atom1)
1385	+	eiy = preVal * eFrame(6,atom1)
1386	+	eiz = preVal * eFrame(9,atom1)
1387	+
1388	+	! once again, this is self-self, so only the local arrays are needed
1389	+	! even for MPI jobs:
1390	+
1391	+	t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1392	+	eFrame(9,atom1)*eiy
1393	+	t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1394	+	eFrame(3,atom1)*eiz
1395	+	t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1396	+	eFrame(6,atom1)*eix
1397	+
1398	+	endif
1399	+
1400	+	elseif (summationMethod .eq. SHIFTED_FORCE) then
1401	+	if (ElectrostaticMap(atid1)%is_Charge) then
1402	+	c1 = getCharge(atid1)
1403	+
1404	+	if (screeningMethod .eq. DAMPED) then
1405	+	mypot = mypot - (f0c * rcuti * 0.5_dp + &
1406	+	dampingAlpha*invRootPi) * c1 * c1
1407	+
1408	+	else
1409	+	mypot = mypot - (rcuti * 0.5_dp * c1 * c1)
1410	+
1411	+	endif
1412	+	endif
1413	+	endif
1414	+
1415	+	return
1416	+	end subroutine self_self
1417	+
1418	+	subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, &
1419	+	f, t, do_pot)
1420	+	logical, intent(in) :: do_pot
1421	+	integer, intent(in) :: atom1
1422	+	integer, intent(in) :: atom2
1423	+	logical :: i_is_Charge, j_is_Charge
1424	+	logical :: i_is_Dipole, j_is_Dipole
1425	+	integer :: atid1
1426	+	integer :: atid2
1427	+	real(kind=dp), intent(in) :: rij
1428	+	real(kind=dp), intent(in) :: sw
1429	+	real(kind=dp), intent(in), dimension(3) :: d
1430	+	real(kind=dp), intent(inout) :: vpair
1431	+	real(kind=dp), dimension(9,nLocal) :: eFrame
1432	+	real(kind=dp), dimension(3,nLocal) :: f
1433	+	real(kind=dp), dimension(3,nLocal) :: t
1434	+	real (kind = dp), dimension(3) :: duduz_i
1435	+	real (kind = dp), dimension(3) :: duduz_j
1436	+	real (kind = dp), dimension(3) :: uz_i
1437	+	real (kind = dp), dimension(3) :: uz_j
1438	+	real(kind=dp) :: q_i, q_j, mu_i, mu_j
1439	+	real(kind=dp) :: xhat, yhat, zhat
1440	+	real(kind=dp) :: ct_i, ct_j
1441	+	real(kind=dp) :: ri2, ri3, riji, vterm
1442	+	real(kind=dp) :: pref, preVal, rfVal, myPot
1443	+	real(kind=dp) :: dudx, dudy, dudz, dudr
1444	+
1445	+	if (.not.summationMethodChecked) then
1446	+	call checkSummationMethod()
1447	+	endif
1448	+
1449	+	dudx = 0.0d0
1450	+	dudy = 0.0d0
1451	+	dudz = 0.0d0
1452	+
1453	+	riji = 1.0d0/rij
1454	+
1455	+	xhat = d(1) * riji
1456	+	yhat = d(2) * riji
1457	+	zhat = d(3) * riji
1458	+
1459	+	! this is a local only array, so we use the local atom type id's:
1460	+	atid1 = atid(atom1)
1461	+	atid2 = atid(atom2)
1462	+	i_is_Charge = ElectrostaticMap(atid1)%is_Charge
1463	+	j_is_Charge = ElectrostaticMap(atid2)%is_Charge
1464	+	i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
1465	+	j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole
1466	+
1467	+	if (i_is_Charge.and.j_is_Charge) then
1468	+	q_i = ElectrostaticMap(atid1)%charge
1469	+	q_j = ElectrostaticMap(atid2)%charge
1470	+
1471	+	preVal = pre11 * q_i * q_j
1472	+	rfVal = preRF*rij*rij
1473	+	vterm = preVal * rfVal
1474	+
1475	+	myPot = myPot + sw*vterm
1476	+
1477	+	dudr  = sw*preVal * 2.0d0*rfVal*riji
1478	+
1479	+	dudx = dudx + dudr * xhat
1480	+	dudy = dudy + dudr * yhat
1481	+	dudz = dudz + dudr * zhat
1482	+
1483	+	elseif (i_is_Charge.and.j_is_Dipole) then
1484	+	q_i = ElectrostaticMap(atid1)%charge
1485	+	mu_j = ElectrostaticMap(atid2)%dipole_moment
1486	+	uz_j(1) = eFrame(3,atom2)
1487	+	uz_j(2) = eFrame(6,atom2)
1488	+	uz_j(3) = eFrame(9,atom2)
1489	+	ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
1490	+
1491	+	ri2 = riji * riji
1492	+	ri3 = ri2 * riji
1493	+
1494	+	pref = pre12 * q_i * mu_j
1495	+	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
1496	+	myPot = myPot + sw*vterm
1497	+
1498	+	dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1499	+	- preRF2*uz_j(1) )
1500	+	dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1501	+	- preRF2*uz_j(2) )
1502	+	dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1503	+	- preRF2*uz_j(3) )
1504	+
1505	+	duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
1506	+	duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij )
1507	+	duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij )
1508	+
1509	+	elseif (i_is_Dipole.and.j_is_Charge) then
1510	+	mu_i = ElectrostaticMap(atid1)%dipole_moment
1511	+	q_j = ElectrostaticMap(atid2)%charge
1512	+	uz_i(1) = eFrame(3,atom1)
1513	+	uz_i(2) = eFrame(6,atom1)
1514	+	uz_i(3) = eFrame(9,atom1)
1515	+	ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
1516	+
1517	+	ri2 = riji * riji
1518	+	ri3 = ri2 * riji
1519	+
1520	+	pref = pre12 * q_j * mu_i
1521	+	vterm = pref * ct_i * ( ri2 - preRF2*rij )
1522	+	myPot = myPot + sw*vterm
1523	+
1524	+	dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1525	+	- preRF2*uz_i(1) )
1526	+	dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1527	+	- preRF2*uz_i(2) )
1528	+	dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1529	+	- preRF2*uz_i(3) )
1530	+
1531	+	duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )
1532	+	duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij )
1533	+	duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij )
1534	+
1535	+	endif
1536	+
1537	+
1538	+	! accumulate the forces and torques resulting from the self term
1539	+	f(1,atom1) = f(1,atom1) + dudx
1540	+	f(2,atom1) = f(2,atom1) + dudy
1541	+	f(3,atom1) = f(3,atom1) + dudz
1542	+
1543	+	f(1,atom2) = f(1,atom2) - dudx
1544	+	f(2,atom2) = f(2,atom2) - dudy
1545	+	f(3,atom2) = f(3,atom2) - dudz
1546	+
1547	+	if (i_is_Dipole) then
1548	+	t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1549	+	t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1550	+	t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1551	+	elseif (j_is_Dipole) then
1552	+	t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1553	+	t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1554	+	t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1555	+	endif
1556	+
1557	+	return
1558	+	end subroutine rf_self_excludes
1559	+
1560	+	end module electrostatic_module

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