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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 2409 by chrisfen, Wed Nov 2 20:36:25 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/fScreeningMethod.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 electrostatics:
79	+	integer, save :: summationMethod = NONE
80	+	integer, save :: screeningMethod = UNDAMPED
81	+	logical, save :: summationMethodChecked = .false.
82	+	real(kind=DP), save :: defaultCutoff = 0.0_DP
83	+	real(kind=DP), save :: defaultCutoff2 = 0.0_DP
84	+	logical, save :: haveDefaultCutoff = .false.
85	+	real(kind=DP), save :: dampingAlpha = 0.0_DP
86	+	logical, save :: haveDampingAlpha = .false.
87	+	real(kind=DP), save :: dielectric = 1.0_DP
88	+	logical, save :: haveDielectric = .false.
89	+	real(kind=DP), save :: constERFC = 0.0_DP
90	+	real(kind=DP), save :: constEXP = 0.0_DP
91	+	real(kind=dp), save :: rcuti = 0.0_DP
92	+	real(kind=dp), save :: rcuti2 = 0.0_DP
93	+	real(kind=dp), save :: rcuti3 = 0.0_DP
94	+	real(kind=dp), save :: rcuti4 = 0.0_DP
95	+	real(kind=dp), save :: alphaPi = 0.0_DP
96	+	real(kind=dp), save :: invRootPi = 0.0_DP
97	+	real(kind=dp), save :: rrf = 1.0_DP
98	+	real(kind=dp), save :: rt = 1.0_DP
99	+	real(kind=dp), save :: rrfsq = 1.0_DP
100	+	real(kind=dp), save :: preRF = 0.0_DP
101	+	real(kind=dp), save :: preRF2 = 0.0_DP
102	+
103	+	#ifdef __IFC
104	+	! error function for ifc version > 7.
105	+	double precision, external :: derfc
106	+	#endif
107	+
108	+	public :: setElectrostaticSummationMethod
109	+	public :: setScreeningMethod
110	+	public :: setElectrostaticCutoffRadius
111	+	public :: setDampingAlpha
112	+	public :: setReactionFieldDielectric
113		public :: newElectrostaticType
114		public :: setCharge
115		public :: setDipoleMoment
#	Line 66 | Line 118 | module electrostatic_module
118		public :: doElectrostaticPair
119		public :: getCharge
120		public :: getDipoleMoment
121	+	public :: destroyElectrostaticTypes
122	+	public :: self_self
123	+	public :: rf_self_excludes
124
125		type :: Electrostatic
126		integer :: c_ident
#	Line 73 | Line 128 | module electrostatic_module
128		logical :: is_Dipole = .false.
129		logical :: is_SplitDipole = .false.
130		logical :: is_Quadrupole = .false.
131	+	logical :: is_Tap = .false.
132		real(kind=DP) :: charge = 0.0_DP
133		real(kind=DP) :: dipole_moment = 0.0_DP
134		real(kind=DP) :: split_dipole_distance = 0.0_DP
#	Line 83 | Line 139 | contains
139
140		contains
141
142	+	subroutine setElectrostaticSummationMethod(the_ESM)
143	+	integer, intent(in) :: the_ESM
144	+
145	+	if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then
146	+	call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method")
147	+	endif
148	+
149	+	summationMethod = the_ESM
150	+
151	+	end subroutine setElectrostaticSummationMethod
152	+
153	+	subroutine setScreeningMethod(the_SM)
154	+	integer, intent(in) :: the_SM
155	+	screeningMethod = the_SM
156	+	end subroutine setScreeningMethod
157	+
158	+	subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw)
159	+	real(kind=dp), intent(in) :: thisRcut
160	+	real(kind=dp), intent(in) :: thisRsw
161	+	defaultCutoff = thisRcut
162	+	rrf = defaultCutoff
163	+	rt = thisRsw
164	+	haveDefaultCutoff = .true.
165	+	end subroutine setElectrostaticCutoffRadius
166	+
167	+	subroutine setDampingAlpha(thisAlpha)
168	+	real(kind=dp), intent(in) :: thisAlpha
169	+	dampingAlpha = thisAlpha
170	+	haveDampingAlpha = .true.
171	+	end subroutine setDampingAlpha
172	+
173	+	subroutine setReactionFieldDielectric(thisDielectric)
174	+	real(kind=dp), intent(in) :: thisDielectric
175	+	dielectric = thisDielectric
176	+	haveDielectric = .true.
177	+	end subroutine setReactionFieldDielectric
178	+
179		subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
180	<	is_SplitDipole, is_Quadrupole, status)
181	<
180	>	is_SplitDipole, is_Quadrupole, is_Tap, status)
181	>
182		integer, intent(in) :: c_ident
183		logical, intent(in) :: is_Charge
184		logical, intent(in) :: is_Dipole
185		logical, intent(in) :: is_SplitDipole
186		logical, intent(in) :: is_Quadrupole
187	+	logical, intent(in) :: is_Tap
188		integer, intent(out) :: status
189		integer :: nAtypes, myATID, i, j
190
191		status = 0
192		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
193	<
193	>
194		!! Be simple-minded and assume that we need an ElectrostaticMap that
195		!! is the same size as the total number of atom types
196
197		if (.not.allocated(ElectrostaticMap)) then
198	<
198	>
199		nAtypes = getSize(atypes)
200	<
200	>
201		if (nAtypes == 0) then
202		status = -1
203		return
204		end if
205	<
205	>
206		if (.not. allocated(ElectrostaticMap)) then
207		allocate(ElectrostaticMap(nAtypes))
208		endif
209	<
209	>
210		end if
211
212		if (myATID .gt. size(ElectrostaticMap)) then
213		status = -1
214		return
215		endif
216	<
216	>
217		! set the values for ElectrostaticMap for this atom type:
218
219		ElectrostaticMap(myATID)%c_ident = c_ident
#	Line 127 | Line 221 | contains
221		ElectrostaticMap(myATID)%is_Dipole = is_Dipole
222		ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole
223		ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole
224	<
224	>	ElectrostaticMap(myATID)%is_Tap = is_Tap
225	>
226		end subroutine newElectrostaticType
227
228		subroutine setCharge(c_ident, charge, status)
#	Line 155 | Line 250 | contains
250		call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!")
251		status = -1
252		return
253	<	endif
253	>	endif
254
255		ElectrostaticMap(myATID)%charge = charge
256		end subroutine setCharge
#	Line 246 | Line 341 | contains
341		status = -1
342		return
343		endif
344	<
344	>
345		do i = 1, 3
346	<	ElectrostaticMap(myATID)%quadrupole_moments(i) = &
347	<	quadrupole_moments(i)
348	<	enddo
346	>	ElectrostaticMap(myATID)%quadrupole_moments(i) = &
347	>	quadrupole_moments(i)
348	>	enddo
349
350		end subroutine setQuadrupoleMoments
351
352	<
352	>
353		function getCharge(atid) result (c)
354		integer, intent(in) :: atid
355		integer :: localError
356		real(kind=dp) :: c
357	<
357	>
358		if (.not.allocated(ElectrostaticMap)) then
359		call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!")
360		return
361		end if
362	<
362	>
363		if (.not.ElectrostaticMap(atid)%is_Charge) then
364		call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!")
365		return
366		endif
367	<
367	>
368		c = ElectrostaticMap(atid)%charge
369		end function getCharge
370
#	Line 277 | Line 372 | contains
372		integer, intent(in) :: atid
373		integer :: localError
374		real(kind=dp) :: dm
375	<
375	>
376		if (.not.allocated(ElectrostaticMap)) then
377		call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!")
378		return
379		end if
380	<
380	>
381		if (.not.ElectrostaticMap(atid)%is_Dipole) then
382		call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!")
383		return
384		endif
385	<
385	>
386		dm = ElectrostaticMap(atid)%dipole_moment
387		end function getDipoleMoment
388
389	<	subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
390	<	vpair, fpair, pot, eFrame, f, t, do_pot)
391	<
389	>	subroutine checkSummationMethod()
390	>
391	>	if (.not.haveDefaultCutoff) then
392	>	call handleError("checkSummationMethod", "no Default Cutoff set!")
393	>	endif
394	>
395	>	rcuti = 1.0d0 / defaultCutoff
396	>	rcuti2 = rcuti*rcuti
397	>	rcuti3 = rcuti2*rcuti
398	>	rcuti4 = rcuti2*rcuti2
399	>
400	>	if (screeningMethod .eq. DAMPED) then
401	>	if (.not.haveDampingAlpha) then
402	>	call handleError("checkSummationMethod", "no Damping Alpha set!")
403	>	endif
404	>
405	>	if (.not.haveDefaultCutoff) then
406	>	call handleError("checkSummationMethod", "no Default Cutoff set!")
407	>	endif
408	>
409	>	constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff)
410	>	constERFC = derfc(dampingAlpha*defaultCutoff)
411	>	invRootPi = 0.56418958354775628695d0
412	>	alphaPi = 2*dampingAlpha*invRootPi
413	>
414	>	endif
415	>
416	>	if (summationMethod .eq. REACTION_FIELD) then
417	>	if (haveDielectric) then
418	>	defaultCutoff2 = defaultCutoff*defaultCutoff
419	>	preRF = (dielectric-1.0d0) / &
420	>	((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff)
421	>	preRF2 = 2.0d0*preRF
422	>	else
423	>	call handleError("checkSummationMethod", "Dielectric not set")
424	>	endif
425	>
426	>	endif
427	>
428	>	summationMethodChecked = .true.
429	>	end subroutine checkSummationMethod
430	>
431	>	!!$
432	>	!!$  subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
433	>	!!$       vpair, fpair, pot, eFrame, f, t, do_pot)
434	>	subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
435	>	vpair, fpair, pot, eFrame, f, t, do_pot, fstrs)
436	>
437		logical, intent(in) :: do_pot
438	<
438	>
439		integer, intent(in) :: atom1, atom2
440		integer :: localError
441
442		real(kind=dp), intent(in) :: rij, r2, sw
443		real(kind=dp), intent(in), dimension(3) :: d
444		real(kind=dp), intent(inout) :: vpair
445	<	real(kind=dp), intent(inout), dimension(3) :: fpair
445	>	real(kind=dp), intent(inout), dimension(3) :: fpair
446	>	real(kind=dp), intent(inout), dimension(3) :: fstrs
447
448		real( kind = dp ) :: pot
449		real( kind = dp ), dimension(9,nLocal) :: eFrame
450		real( kind = dp ), dimension(3,nLocal) :: f
451	+	real( kind = dp ), dimension(3,nLocal) :: felec
452		real( kind = dp ), dimension(3,nLocal) :: t
311	–
312	–	real (kind = dp), dimension(3) :: ul_i
313	–	real (kind = dp), dimension(3) :: ul_j
453
454	+	real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
455	+	real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j
456	+	real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i
457	+	real (kind = dp), dimension(3) :: dudux_j, duduy_j, duduz_j
458	+
459		logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole
460		logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole
461	+	logical :: i_is_Tap, j_is_Tap
462		integer :: me1, me2, id1, id2
463		real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j
464	+	real (kind=dp) :: qxx_i, qyy_i, qzz_i
465	+	real (kind=dp) :: qxx_j, qyy_j, qzz_j
466	+	real (kind=dp) :: cx_i, cy_i, cz_i
467	+	real (kind=dp) :: cx_j, cy_j, cz_j
468	+	real (kind=dp) :: cx2, cy2, cz2
469		real (kind=dp) :: ct_i, ct_j, ct_ij, a1
470	<	real (kind=dp) :: riji, ri2, ri3, ri4
471	<	real (kind=dp) :: pref, vterm, epot, dudr
470	>	real (kind=dp) :: riji, ri, ri2, ri3, ri4
471	>	real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
472	>	real (kind=dp) :: xhat, yhat, zhat
473		real (kind=dp) :: dudx, dudy, dudz
474	<	real (kind=dp) :: drdxj, drdyj, drdzj
475	<	real (kind=dp) :: duduix, duduiy, duduiz, dudujx, dudujy, dudujz
474	>	real (kind=dp) :: scale, sc2, bigR
475	>	real (kind=dp) :: varERFC, varEXP
476	>	real (kind=dp) :: limScale
477	>	real (kind=dp) :: preVal, rfVal
478
326	–
479		if (.not.allocated(ElectrostaticMap)) then
480		call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
481		return
482		end if
483
484	+	if (.not.summationMethodChecked) then
485	+	call checkSummationMethod()
486	+	endif
487	+
488		#ifdef IS_MPI
489		me1 = atid_Row(atom1)
490		me2 = atid_Col(atom2)
#	Line 337 | Line 493 | contains
493		me2 = atid(atom2)
494		#endif
495
496	+	!!$    if (rij .ge. defaultCutoff) then
497	+	!!$       write(*,*) 'warning: rij = ', rij, ' rcut = ', defaultCutoff, ' sw = ', sw
498	+	!!$    endif
499	+
500		!! some variables we'll need independent of electrostatic type:
501
502		riji = 1.0d0 / rij
503	+
504	+	xhat = d(1) * riji
505	+	yhat = d(2) * riji
506	+	zhat = d(3) * riji
507
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	–
508		!! logicals
352	–
509		i_is_Charge = ElectrostaticMap(me1)%is_Charge
510		i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
511		i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole
512		i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole
513	+	i_is_Tap = ElectrostaticMap(me1)%is_Tap
514
515		j_is_Charge = ElectrostaticMap(me2)%is_Charge
516		j_is_Dipole = ElectrostaticMap(me2)%is_Dipole
517		j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole
518		j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole
519	+	j_is_Tap = ElectrostaticMap(me2)%is_Tap
520
521		if (i_is_Charge) then
522		q_i = ElectrostaticMap(me1)%charge
523		endif
524	<
524	>
525		if (i_is_Dipole) then
526		mu_i = ElectrostaticMap(me1)%dipole_moment
527		#ifdef IS_MPI
528	<	ul_i(1) = eFrame_Row(3,atom1)
529	<	ul_i(2) = eFrame_Row(6,atom1)
530	<	ul_i(3) = eFrame_Row(9,atom1)
528	>	uz_i(1) = eFrame_Row(3,atom1)
529	>	uz_i(2) = eFrame_Row(6,atom1)
530	>	uz_i(3) = eFrame_Row(9,atom1)
531		#else
532	<	ul_i(1) = eFrame(3,atom1)
533	<	ul_i(2) = eFrame(6,atom1)
534	<	ul_i(3) = eFrame(9,atom1)
532	>	uz_i(1) = eFrame(3,atom1)
533	>	uz_i(2) = eFrame(6,atom1)
534	>	uz_i(3) = eFrame(9,atom1)
535		#endif
536	<	ct_i = ul_i(1)*drdxj + ul_i(2)*drdyj + ul_i(3)*drdzj
536	>	ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
537
538		if (i_is_SplitDipole) then
539		d_i = ElectrostaticMap(me1)%split_dipole_distance
540		endif
541	<
541	>
542		endif
543
544	+	if (i_is_Quadrupole) then
545	+	qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1)
546	+	qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2)
547	+	qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3)
548	+	#ifdef IS_MPI
549	+	ux_i(1) = eFrame_Row(1,atom1)
550	+	ux_i(2) = eFrame_Row(4,atom1)
551	+	ux_i(3) = eFrame_Row(7,atom1)
552	+	uy_i(1) = eFrame_Row(2,atom1)
553	+	uy_i(2) = eFrame_Row(5,atom1)
554	+	uy_i(3) = eFrame_Row(8,atom1)
555	+	uz_i(1) = eFrame_Row(3,atom1)
556	+	uz_i(2) = eFrame_Row(6,atom1)
557	+	uz_i(3) = eFrame_Row(9,atom1)
558	+	#else
559	+	ux_i(1) = eFrame(1,atom1)
560	+	ux_i(2) = eFrame(4,atom1)
561	+	ux_i(3) = eFrame(7,atom1)
562	+	uy_i(1) = eFrame(2,atom1)
563	+	uy_i(2) = eFrame(5,atom1)
564	+	uy_i(3) = eFrame(8,atom1)
565	+	uz_i(1) = eFrame(3,atom1)
566	+	uz_i(2) = eFrame(6,atom1)
567	+	uz_i(3) = eFrame(9,atom1)
568	+	#endif
569	+	cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat
570	+	cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat
571	+	cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
572	+	endif
573	+
574		if (j_is_Charge) then
575		q_j = ElectrostaticMap(me2)%charge
576		endif
577	<
577	>
578		if (j_is_Dipole) then
579		mu_j = ElectrostaticMap(me2)%dipole_moment
580		#ifdef IS_MPI
581	<	ul_j(1) = eFrame_Col(3,atom2)
582	<	ul_j(2) = eFrame_Col(6,atom2)
583	<	ul_j(3) = eFrame_Col(9,atom2)
581	>	uz_j(1) = eFrame_Col(3,atom2)
582	>	uz_j(2) = eFrame_Col(6,atom2)
583	>	uz_j(3) = eFrame_Col(9,atom2)
584		#else
585	<	ul_j(1) = eFrame(3,atom2)
586	<	ul_j(2) = eFrame(6,atom2)
587	<	ul_j(3) = eFrame(9,atom2)
585	>	uz_j(1) = eFrame(3,atom2)
586	>	uz_j(2) = eFrame(6,atom2)
587	>	uz_j(3) = eFrame(9,atom2)
588		#endif
589	<	ct_j = ul_j(1)*drdxj + ul_j(2)*drdyj + ul_j(3)*drdzj
589	>	ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
590
591		if (j_is_SplitDipole) then
592		d_j = ElectrostaticMap(me2)%split_dipole_distance
593		endif
594		endif
595
596	+	if (j_is_Quadrupole) then
597	+	qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1)
598	+	qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2)
599	+	qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3)
600	+	#ifdef IS_MPI
601	+	ux_j(1) = eFrame_Col(1,atom2)
602	+	ux_j(2) = eFrame_Col(4,atom2)
603	+	ux_j(3) = eFrame_Col(7,atom2)
604	+	uy_j(1) = eFrame_Col(2,atom2)
605	+	uy_j(2) = eFrame_Col(5,atom2)
606	+	uy_j(3) = eFrame_Col(8,atom2)
607	+	uz_j(1) = eFrame_Col(3,atom2)
608	+	uz_j(2) = eFrame_Col(6,atom2)
609	+	uz_j(3) = eFrame_Col(9,atom2)
610	+	#else
611	+	ux_j(1) = eFrame(1,atom2)
612	+	ux_j(2) = eFrame(4,atom2)
613	+	ux_j(3) = eFrame(7,atom2)
614	+	uy_j(1) = eFrame(2,atom2)
615	+	uy_j(2) = eFrame(5,atom2)
616	+	uy_j(3) = eFrame(8,atom2)
617	+	uz_j(1) = eFrame(3,atom2)
618	+	uz_j(2) = eFrame(6,atom2)
619	+	uz_j(3) = eFrame(9,atom2)
620	+	#endif
621	+	cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat
622	+	cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
623	+	cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
624	+	endif
625	+
626		epot = 0.0_dp
627		dudx = 0.0_dp
628		dudy = 0.0_dp
629		dudz = 0.0_dp
630
631	<	duduix = 0.0_dp
632	<	duduiy = 0.0_dp
633	<	duduiz = 0.0_dp
631	>	dudux_i = 0.0_dp
632	>	duduy_i = 0.0_dp
633	>	duduz_i = 0.0_dp
634
635	<	dudujx = 0.0_dp
636	<	dudujy = 0.0_dp
637	<	dudujz = 0.0_dp
635	>	dudux_j = 0.0_dp
636	>	duduy_j = 0.0_dp
637	>	duduz_j = 0.0_dp
638
639		if (i_is_Charge) then
640
641		if (j_is_Charge) then
424	–
425	–	vterm = pre11 * q_i * q_j * riji
426	–	vpair = vpair + vterm
427	–	epot = epot + sw*vterm
642
643	<	dudr  = - sw * vterm * riji
643	>	if (summationMethod .eq. SHIFTED_POTENTIAL) then
644
645	<	dudx = dudx + dudr * drdxj
646	<	dudy = dudy + dudr * drdyj
647	<	dudz = dudz + dudr * drdzj
648	<
645	>	vterm = pre11 * q_i * q_j * (riji - rcuti)
646	>	vpair = vpair + vterm
647	>	epot = epot + sw*vterm
648	>
649	>	dudr  = -sw*pre11*q_i*q_j * (riji*riji)
650	>
651	>	dudx = dudx + dudr * xhat
652	>	dudy = dudy + dudr * yhat
653	>	dudz = dudz + dudr * zhat
654	>
655	>	!!$          elseif (summationMethod .eq. DAMPED_WOLF) then
656	>	!!$             varERFC = derfc(dampingAlpha*rij)
657	>	!!$             varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij)
658	>	!!$             vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti)
659	>	!!$             vpair = vpair + vterm
660	>	!!$             epot = epot + sw*vterm
661	>	!!$
662	>	!!$!             dudr  = -sw*pre11*q_i*q_j * (((varERFC*riji*riji &
663	>	!!$!                  + alphaPi*varEXP*riji) - (constERFC*rcuti2 &
664	>	!!$!                  + alphaPi*constEXP*rcuti)) )
665	>	!!$             dudr  = -sw*pre11*q_i*q_j * (varERFC*riji*riji &
666	>	!!$                  + alphaPi*varEXP*riji)
667	>	!!$
668	>	!!$             dudx = dudx + dudr * xhat
669	>	!!$             dudy = dudy + dudr * yhat
670	>	!!$             dudz = dudz + dudr * zhat
671	>
672	>	elseif (summationMethod .eq. SHIFTED_FORCE) then
673	>	vterm = pre11 * q_i * q_j * (riji + rij*rcuti2 - 2.0d0*rcuti)
674	>	vpair = vpair + vterm
675	>	epot = epot + sw*vterm
676	>
677	>	dudr  = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)
678	>
679	>	dudx = dudx + dudr * xhat
680	>	dudy = dudy + dudr * yhat
681	>	dudz = dudz + dudr * zhat
682	>
683	>	!!$          elseif (summationMethod .eq. DAMPED_SHIFTED_FORCE) then
684	>	!!$             varERFC = derfc(dampingAlpha*rij)
685	>	!!$             varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij)
686	>	!!$             vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti)
687	>	!!$             vpair = vpair + vterm
688	>	!!$             epot = epot + sw*vterm
689	>	!!$
690	>	!!$!             dudr  = -sw*pre11*q_i*q_j * (((varERFC*riji*riji &
691	>	!!$!                  + alphaPi*varEXP*riji) - (constERFC*rcuti2 &
692	>	!!$!                  + alphaPi*constEXP*rcuti)) )
693	>	!!$             dudr  = -sw*pre11*q_i*q_j * (varERFC*riji*riji &
694	>	!!$                  + alphaPi*varEXP*riji)
695	>	!!$
696	>	!!$             dudx = dudx + dudr * xhat
697	>	!!$             dudy = dudy + dudr * yhat
698	>	!!$             dudz = dudz + dudr * zhat
699	>
700	>	elseif (summationMethod .eq. REACTION_FIELD) then
701	>	preVal = pre11 * q_i * q_j
702	>	rfVal = preRF*rij*rij
703	>	vterm = preVal * ( riji + rfVal )
704	>
705	>	vpair = vpair + vterm
706	>	epot = epot + sw*vterm
707	>
708	>	dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
709	>
710	>	dudx = dudx + dudr * xhat
711	>	dudy = dudy + dudr * yhat
712	>	dudz = dudz + dudr * zhat
713	>
714	>	else
715	>	vterm = pre11 * q_i * q_j * riji
716	>	vpair = vpair + vterm
717	>	epot = epot + sw*vterm
718	>
719	>	dudr  = - sw * vterm * riji
720	>
721	>	dudx = dudx + dudr * xhat
722	>	dudy = dudy + dudr * yhat
723	>	dudz = dudz + dudr * zhat
724	>
725	>	endif
726	>
727		endif
728
729		if (j_is_Dipole) then
730
439	–	ri2 = riji * riji
440	–	ri3 = ri2 * riji
441	–
731		pref = pre12 * q_i * mu_j
443	–	vterm = pref * ct_j * riji * riji
444	–	vpair = vpair + vterm
445	–	epot = epot + sw * vterm
732
733	<	dudx = dudx + pref * sw * ri3 * ( ul_j(1) + 3.0d0 * ct_j * drdxj)
734	<	dudy = dudy + pref * sw * ri3 * ( ul_j(2) + 3.0d0 * ct_j * drdyj)
735	<	dudz = dudz + pref * sw * ri3 * ( ul_j(3) + 3.0d0 * ct_j * drdzj)
733	>	!!$          if (summationMethod .eq. UNDAMPED_WOLF) then
734	>	!!$             ri2 = riji * riji
735	>	!!$             ri3 = ri2 * riji
736	>	!!$
737	>	!!$             pref = pre12 * q_i * mu_j
738	>	!!$             vterm = - pref * ct_j * (ri2 - rcuti2)
739	>	!!$             vpair = vpair + vterm
740	>	!!$             epot = epot + sw*vterm
741	>	!!$
742	>	!!$             !! this has a + sign in the () because the rij vector is
743	>	!!$             !! r_j - r_i and the charge-dipole potential takes the origin
744	>	!!$             !! as the point dipole, which is atom j in this case.
745	>	!!$
746	>	!!$             dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
747	>	!!$                  - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) )
748	>	!!$             dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
749	>	!!$                  - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) )
750	>	!!$             dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
751	>	!!$                  - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) )
752	>	!!$
753	>	!!$             duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
754	>	!!$             duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
755	>	!!$             duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
756	>	!!$
757	>	!!$          elseif (summationMethod .eq. REACTION_FIELD) then
758
759	<	dudujx = dudujx - pref * sw * ri2 * drdxj
760	<	dudujy = dudujy - pref * sw * ri2 * drdyj
761	<	dudujz = dudujz - pref * sw * ri2 * drdzj
762	<
759	>	if (summationMethod .eq. REACTION_FIELD) then
760	>	ri2 = riji * riji
761	>	ri3 = ri2 * riji
762	>
763	>	pref = pre12 * q_i * mu_j
764	>	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
765	>	vpair = vpair + vterm
766	>	epot = epot + sw*vterm
767	>
768	>	!! this has a + sign in the () because the rij vector is
769	>	!! r_j - r_i and the charge-dipole potential takes the origin
770	>	!! as the point dipole, which is atom j in this case.
771	>
772	>	dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - &
773	>	preRF2*uz_j(1) )
774	>	dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - &
775	>	preRF2*uz_j(2) )
776	>	dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - &
777	>	preRF2*uz_j(3) )
778	>	duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij )
779	>	duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij )
780	>	duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij )
781	>
782	>	else
783	>	if (j_is_SplitDipole) then
784	>	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
785	>	ri = 1.0_dp / BigR
786	>	scale = rij * ri
787	>	else
788	>	ri = riji
789	>	scale = 1.0_dp
790	>	endif
791	>
792	>	ri2 = ri * ri
793	>	ri3 = ri2 * ri
794	>	sc2 = scale * scale
795	>
796	>	pref = pre12 * q_i * mu_j
797	>	vterm = - pref * ct_j * ri2 * scale
798	>	vpair = vpair + vterm
799	>	epot = epot + sw*vterm
800	>
801	>	!! this has a + sign in the () because the rij vector is
802	>	!! r_j - r_i and the charge-dipole potential takes the origin
803	>	!! as the point dipole, which is atom j in this case.
804	>
805	>	dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
806	>	dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
807	>	dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
808	>
809	>	duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale
810	>	duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale
811	>	duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale
812	>
813	>	endif
814		endif
456	–	endif
457	–
458	–	if (i_is_Dipole) then
459	–
460	–	if (j_is_Charge) then
815
816	+	if (j_is_Quadrupole) then
817		ri2 = riji * riji
818		ri3 = ri2 * riji
819	+	ri4 = ri2 * ri2
820	+	cx2 = cx_j * cx_j
821	+	cy2 = cy_j * cy_j
822	+	cz2 = cz_j * cz_j
823
824	<	pref = pre12 * q_j * mu_i
825	<	vterm = pref * ct_i * riji * riji
826	<	vpair = vpair + vterm
827	<	epot = epot + sw * vterm
824	>	!!$          if (summationMethod .eq. UNDAMPED_WOLF) then
825	>	!!$             pref =  pre14 * q_i / 3.0_dp
826	>	!!$             vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
827	>	!!$                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
828	>	!!$                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
829	>	!!$             vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
830	>	!!$                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
831	>	!!$                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
832	>	!!$             vpair = vpair + ( vterm1 - vterm2 )
833	>	!!$             epot = epot + sw*( vterm1 - vterm2 )
834	>	!!$
835	>	!!$             dudx = dudx - (5.0_dp * &
836	>	!!$                  (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( &
837	>	!!$                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - &
838	>	!!$                  qxx_j*2.0_dp*(xhat - rcuti*d(1))) + &
839	>	!!$                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - &
840	>	!!$                  qyy_j*2.0_dp*(xhat - rcuti*d(1))) + &
841	>	!!$                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - &
842	>	!!$                  qzz_j*2.0_dp*(xhat - rcuti*d(1))) )
843	>	!!$             dudy = dudy - (5.0_dp * &
844	>	!!$                  (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( &
845	>	!!$                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - &
846	>	!!$                  qxx_j*2.0_dp*(yhat - rcuti*d(2))) + &
847	>	!!$                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - &
848	>	!!$                  qyy_j*2.0_dp*(yhat - rcuti*d(2))) + &
849	>	!!$                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - &
850	>	!!$                  qzz_j*2.0_dp*(yhat - rcuti*d(2))) )
851	>	!!$             dudz = dudz - (5.0_dp * &
852	>	!!$                  (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( &
853	>	!!$                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - &
854	>	!!$                  qxx_j*2.0_dp*(zhat - rcuti*d(3))) + &
855	>	!!$                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - &
856	>	!!$                  qyy_j*2.0_dp*(zhat - rcuti*d(3))) + &
857	>	!!$                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - &
858	>	!!$                  qzz_j*2.0_dp*(zhat - rcuti*d(3))) )
859	>	!!$
860	>	!!$             dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -&
861	>	!!$                  rcuti4*(qxx_j*6.0_dp*cx_j*d(1)))
862	>	!!$             dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -&
863	>	!!$                  rcuti4*(qxx_j*6.0_dp*cx_j*d(2)))
864	>	!!$             dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -&
865	>	!!$                  rcuti4*(qxx_j*6.0_dp*cx_j*d(3)))
866	>	!!$
867	>	!!$             duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -&
868	>	!!$                  rcuti4*(qyy_j*6.0_dp*cx_j*d(1)))
869	>	!!$             duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -&
870	>	!!$                  rcuti4*(qyy_j*6.0_dp*cx_j*d(2)))
871	>	!!$             duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -&
872	>	!!$                  rcuti4*(qyy_j*6.0_dp*cx_j*d(3)))
873	>	!!$
874	>	!!$             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -&
875	>	!!$                  rcuti4*(qzz_j*6.0_dp*cx_j*d(1)))
876	>	!!$             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -&
877	>	!!$                  rcuti4*(qzz_j*6.0_dp*cx_j*d(2)))
878	>	!!$             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -&
879	>	!!$                  rcuti4*(qzz_j*6.0_dp*cx_j*d(3)))
880	>	!!$
881	>	!!$          else
882	>	pref =  pre14 * q_i / 3.0_dp
883	>	vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
884	>	qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
885	>	qzz_j * (3.0_dp*cz2 - 1.0_dp))
886	>	vpair = vpair + vterm
887	>	epot = epot + sw*vterm
888	>
889	>	dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
890	>	qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
891	>	qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
892	>	qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
893	>	dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( &
894	>	qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
895	>	qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
896	>	qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
897	>	dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( &
898	>	qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
899	>	qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
900	>	qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
901	>
902	>	dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
903	>	dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
904	>	dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
905	>
906	>	duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
907	>	duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
908	>	duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
909	>
910	>	duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
911	>	duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
912	>	duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
913	>
914	>	!!$          endif
915	>	endif
916	>	endif
917
918	<	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)
918	>	if (i_is_Dipole) then
919
920	<	duduix = duduix + pref * sw * ri2 * drdxj
921	<	duduiy = duduiy + pref * sw * ri2 * drdyj
922	<	duduiz = duduiz + pref * sw * ri2 * drdzj
923	<	endif
920	>	if (j_is_Charge) then
921	>
922	>	pref = pre12 * q_j * mu_i
923	>
924	>	!!$          if (summationMethod .eq. UNDAMPED_WOLF) then
925	>	!!$             ri2 = riji * riji
926	>	!!$             ri3 = ri2 * riji
927	>	!!$
928	>	!!$             pref = pre12 * q_j * mu_i
929	>	!!$             vterm = pref * ct_i * (ri2 - rcuti2)
930	>	!!$             vpair = vpair + vterm
931	>	!!$             epot = epot + sw*vterm
932	>	!!$
933	>	!!$             dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) &
934	>	!!$                  - rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) )
935	>	!!$             dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) &
936	>	!!$                  - rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) )
937	>	!!$             dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) &
938	>	!!$                  - rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) )
939	>	!!$
940	>	!!$             duduz_i(1) = duduz_i(1) + sw*pref*( ri2*xhat - d(1)*rcuti3 )
941	>	!!$             duduz_i(2) = duduz_i(2) + sw*pref*( ri2*yhat - d(2)*rcuti3 )
942	>	!!$             duduz_i(3) = duduz_i(3) + sw*pref*( ri2*zhat - d(3)*rcuti3 )
943	>	!!$
944	>	!!$          elseif (summationMethod .eq. REACTION_FIELD) then
945	>	if (summationMethod .eq. REACTION_FIELD) then
946	>	ri2 = riji * riji
947	>	ri3 = ri2 * riji
948
949	<	if (j_is_Dipole) then
949	>	pref = pre12 * q_j * mu_i
950	>	vterm = pref * ct_i * ( ri2 - preRF2*rij )
951	>	vpair = vpair + vterm
952	>	epot = epot + sw*vterm
953	>
954	>	dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - &
955	>	preRF2*uz_i(1) )
956	>	dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - &
957	>	preRF2*uz_i(2) )
958	>	dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - &
959	>	preRF2*uz_i(3) )
960	>
961	>	duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij )
962	>	duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij )
963	>	duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij )
964
965	<	ct_ij = ul_i(1)*ul_j(1) + ul_i(2)*ul_j(2) + ul_i(3)*ul_j(3)
966	<	ri2 = riji * riji
967	<	ri3 = ri2 * riji
968	<	ri4 = ri2 * ri2
965	>	else
966	>	if (i_is_SplitDipole) then
967	>	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
968	>	ri = 1.0_dp / BigR
969	>	scale = rij * ri
970	>	else
971	>	ri = riji
972	>	scale = 1.0_dp
973	>	endif
974	>
975	>	ri2 = ri * ri
976	>	ri3 = ri2 * ri
977	>	sc2 = scale * scale
978
979	<	pref = pre22 * mu_i * mu_j
980	<	vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j)
981	<	vpair = vpair + vterm
982	<	epot = epot + sw * vterm
983	<
984	<	a1 = 5.0d0 * ct_i * ct_j - ct_ij
979	>	pref = pre12 * q_j * mu_i
980	>	vterm = pref * ct_i * ri2 * scale
981	>	vpair = vpair + vterm
982	>	epot = epot + sw*vterm
983	>
984	>	dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
985	>	dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
986	>	dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
987	>
988	>	duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale
989	>	duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale
990	>	duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale
991	>	endif
992	>	endif
993	>
994	>	if (j_is_Dipole) then
995
996	<	dudx = dudx + pref*sw*3.0d0*ri4*(a1*drdxj-ct_i*ul_j(1)-ct_j*ul_i(1))
997	<	dudy = dudy + pref*sw*3.0d0*ri4*(a1*drdyj-ct_i*ul_j(2)-ct_j*ul_i(2))
998	<	dudz = dudz + pref*sw*3.0d0*ri4*(a1*drdzj-ct_i*ul_j(3)-ct_j*ul_i(3))
996	>	!!$          if (summationMethod .eq. UNDAMPED_WOLF) then
997	>	!!$             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
998	>	!!$
999	>	!!$             ri2 = riji * riji
1000	>	!!$             ri3 = ri2 * riji
1001	>	!!$             ri4 = ri2 * ri2
1002	>	!!$
1003	>	!!$             pref = pre22 * mu_i * mu_j
1004	>	!!$             vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j)
1005	>	!!$             vpair = vpair + vterm
1006	>	!!$             epot = epot + sw*vterm
1007	>	!!$
1008	>	!!$             a1 = 5.0d0 * ct_i * ct_j - ct_ij
1009	>	!!$
1010	>	!!$             dudx = dudx + sw*pref*3.0d0*( &
1011	>	!!$                  ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) &
1012	>	!!$                  - rcuti4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) )
1013	>	!!$             dudy = dudy + sw*pref*3.0d0*( &
1014	>	!!$                  ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) &
1015	>	!!$                  - rcuti4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) )
1016	>	!!$             dudz = dudz + sw*pref*3.0d0*( &
1017	>	!!$                  ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) &
1018	>	!!$                  - rcuti4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) )
1019	>	!!$
1020	>	!!$             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1021	>	!!$                  - rcuti3*(uz_j(1) - 3.0d0*ct_j*xhat))
1022	>	!!$             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1023	>	!!$                  - rcuti3*(uz_j(2) - 3.0d0*ct_j*yhat))
1024	>	!!$             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1025	>	!!$                  - rcuti3*(uz_j(3) - 3.0d0*ct_j*zhat))
1026	>	!!$             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1027	>	!!$                  - rcuti3*(uz_i(1) - 3.0d0*ct_i*xhat))
1028	>	!!$             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1029	>	!!$                  - rcuti3*(uz_i(2) - 3.0d0*ct_i*yhat))
1030	>	!!$             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1031	>	!!$                  - rcuti3*(uz_i(3) - 3.0d0*ct_i*zhat))
1032	>	!!$
1033	>	!!$          elseif (summationMethod .eq. DAMPED_WOLF) then
1034	>	!!$             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
1035	>	!!$
1036	>	!!$             ri2 = riji * riji
1037	>	!!$             ri3 = ri2 * riji
1038	>	!!$             ri4 = ri2 * ri2
1039	>	!!$             sc2 = scale * scale
1040	>	!!$
1041	>	!!$             pref = pre22 * mu_i * mu_j
1042	>	!!$             vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j)
1043	>	!!$             vpair = vpair + vterm
1044	>	!!$             epot = epot + sw*vterm
1045	>	!!$
1046	>	!!$             a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
1047	>	!!$
1048	>	!!$             dudx = dudx + sw*pref*3.0d0*ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1049	>	!!$             dudy = dudy + sw*pref*3.0d0*ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1050	>	!!$             dudz = dudz + sw*pref*3.0d0*ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1051	>	!!$
1052	>	!!$             duduz_i(1) = duduz_i(1) + sw*pref*ri3 *(uz_j(1) - 3.0d0*ct_j*xhat)
1053	>	!!$             duduz_i(2) = duduz_i(2) + sw*pref*ri3 *(uz_j(2) - 3.0d0*ct_j*yhat)
1054	>	!!$             duduz_i(3) = duduz_i(3) + sw*pref*ri3 *(uz_j(3) - 3.0d0*ct_j*zhat)
1055	>	!!$
1056	>	!!$             duduz_j(1) = duduz_j(1) + sw*pref*ri3 *(uz_i(1) - 3.0d0*ct_i*xhat)
1057	>	!!$             duduz_j(2) = duduz_j(2) + sw*pref*ri3 *(uz_i(2) - 3.0d0*ct_i*yhat)
1058	>	!!$             duduz_j(3) = duduz_j(3) + sw*pref*ri3 *(uz_i(3) - 3.0d0*ct_i*zhat)
1059	>	!!$
1060	>	!!$          elseif (summationMethod .eq. REACTION_FIELD) then
1061	>	if (summationMethod .eq. REACTION_FIELD) then
1062	>	ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
1063
1064	<	duduix = duduix + pref*sw*ri3*(ul_j(1) - 3.0d0*ct_j*drdxj)
1065	<	duduiy = duduiy + pref*sw*ri3*(ul_j(2) - 3.0d0*ct_j*drdyj)
1066	<	duduiz = duduiz + pref*sw*ri3*(ul_j(3) - 3.0d0*ct_j*drdzj)
1064	>	ri2 = riji * riji
1065	>	ri3 = ri2 * riji
1066	>	ri4 = ri2 * ri2
1067
1068	<	dudujx = dudujx + pref*sw*ri3*(ul_i(1) - 3.0d0*ct_i*drdxj)
1069	<	dudujy = dudujy + pref*sw*ri3*(ul_i(2) - 3.0d0*ct_i*drdyj)
1070	<	dudujz = dudujz + pref*sw*ri3*(ul_i(3) - 3.0d0*ct_i*drdzj)
1068	>	pref = pre22 * mu_i * mu_j
1069	>
1070	>	vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - &
1071	>	preRF2*ct_ij )
1072	>	vpair = vpair + vterm
1073	>	epot = epot + sw*vterm
1074	>
1075	>	a1 = 5.0d0 * ct_i * ct_j - ct_ij
1076	>
1077	>	dudx = dudx + sw*pref*3.0d0*ri4 &
1078	>	* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1079	>	dudy = dudy + sw*pref*3.0d0*ri4 &
1080	>	* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1081	>	dudz = dudz + sw*pref*3.0d0*ri4 &
1082	>	* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1083	>
1084	>	duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1085	>	- preRF2*uz_j(1))
1086	>	duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1087	>	- preRF2*uz_j(2))
1088	>	duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1089	>	- preRF2*uz_j(3))
1090	>	duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1091	>	- preRF2*uz_i(1))
1092	>	duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1093	>	- preRF2*uz_i(2))
1094	>	duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1095	>	- preRF2*uz_i(3))
1096	>
1097	>	else
1098	>	if (i_is_SplitDipole) then
1099	>	if (j_is_SplitDipole) then
1100	>	BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
1101	>	else
1102	>	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
1103	>	endif
1104	>	ri = 1.0_dp / BigR
1105	>	scale = rij * ri
1106	>	else
1107	>	if (j_is_SplitDipole) then
1108	>	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
1109	>	ri = 1.0_dp / BigR
1110	>	scale = rij * ri
1111	>	else
1112	>	ri = riji
1113	>	scale = 1.0_dp
1114	>	endif
1115	>	endif
1116	>
1117	>	ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
1118	>
1119	>	ri2 = ri * ri
1120	>	ri3 = ri2 * ri
1121	>	ri4 = ri2 * ri2
1122	>	sc2 = scale * scale
1123	>
1124	>	pref = pre22 * mu_i * mu_j
1125	>	vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
1126	>	vpair = vpair + vterm
1127	>	epot = epot + sw*vterm
1128	>
1129	>	a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
1130	>
1131	>	dudx = dudx + sw*pref*3.0d0*ri4*scale &
1132	>	*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1133	>	dudy = dudy + sw*pref*3.0d0*ri4*scale &
1134	>	*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1135	>	dudz = dudz + sw*pref*3.0d0*ri4*scale &
1136	>	*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1137	>
1138	>	duduz_i(1) = duduz_i(1) + sw*pref*ri3 &
1139	>	*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
1140	>	duduz_i(2) = duduz_i(2) + sw*pref*ri3 &
1141	>	*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
1142	>	duduz_i(3) = duduz_i(3) + sw*pref*ri3 &
1143	>	*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
1144	>
1145	>	duduz_j(1) = duduz_j(1) + sw*pref*ri3 &
1146	>	*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1147	>	duduz_j(2) = duduz_j(2) + sw*pref*ri3 &
1148	>	*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
1149	>	duduz_j(3) = duduz_j(3) + sw*pref*ri3 &
1150	>	*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
1151	>	endif
1152		endif
1153	+	endif
1154
1155	+	if (i_is_Quadrupole) then
1156	+	if (j_is_Charge) then
1157	+
1158	+	ri2 = riji * riji
1159	+	ri3 = ri2 * riji
1160	+	ri4 = ri2 * ri2
1161	+	cx2 = cx_i * cx_i
1162	+	cy2 = cy_i * cy_i
1163	+	cz2 = cz_i * cz_i
1164	+
1165	+	!!$          if (summationMethod .eq. UNDAMPED_WOLF) then
1166	+	!!$             pref = pre14 * q_j / 3.0_dp
1167	+	!!$             vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1168	+	!!$                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1169	+	!!$                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1170	+	!!$             vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1171	+	!!$                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1172	+	!!$                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1173	+	!!$             vpair = vpair + ( vterm1 - vterm2 )
1174	+	!!$             epot = epot + sw*( vterm1 - vterm2 )
1175	+	!!$
1176	+	!!$             dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +&
1177	+	!!$                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
1178	+	!!$                  qxx_i*2.0_dp*(xhat - rcuti*d(1))) + &
1179	+	!!$                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - &
1180	+	!!$                  qyy_i*2.0_dp*(xhat - rcuti*d(1))) + &
1181	+	!!$                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - &
1182	+	!!$                  qzz_i*2.0_dp*(xhat - rcuti*d(1))) )
1183	+	!!$             dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +&
1184	+	!!$                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
1185	+	!!$                  qxx_i*2.0_dp*(yhat - rcuti*d(2))) + &
1186	+	!!$                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - &
1187	+	!!$                  qyy_i*2.0_dp*(yhat - rcuti*d(2))) + &
1188	+	!!$                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - &
1189	+	!!$                  qzz_i*2.0_dp*(yhat - rcuti*d(2))) )
1190	+	!!$             dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +&
1191	+	!!$                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
1192	+	!!$                  qxx_i*2.0_dp*(zhat - rcuti*d(3))) + &
1193	+	!!$                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - &
1194	+	!!$                  qyy_i*2.0_dp*(zhat - rcuti*d(3))) + &
1195	+	!!$                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - &
1196	+	!!$                  qzz_i*2.0_dp*(zhat - rcuti*d(3))) )
1197	+	!!$
1198	+	!!$             dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -&
1199	+	!!$                  rcuti4*(qxx_i*6.0_dp*cx_i*d(1)))
1200	+	!!$             dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -&
1201	+	!!$                  rcuti4*(qxx_i*6.0_dp*cx_i*d(2)))
1202	+	!!$             dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -&
1203	+	!!$                  rcuti4*(qxx_i*6.0_dp*cx_i*d(3)))
1204	+	!!$
1205	+	!!$             duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -&
1206	+	!!$                  rcuti4*(qyy_i*6.0_dp*cx_i*d(1)))
1207	+	!!$             duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -&
1208	+	!!$                  rcuti4*(qyy_i*6.0_dp*cx_i*d(2)))
1209	+	!!$             duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -&
1210	+	!!$                  rcuti4*(qyy_i*6.0_dp*cx_i*d(3)))
1211	+	!!$
1212	+	!!$             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -&
1213	+	!!$                  rcuti4*(qzz_i*6.0_dp*cx_i*d(1)))
1214	+	!!$             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -&
1215	+	!!$                  rcuti4*(qzz_i*6.0_dp*cx_i*d(2)))
1216	+	!!$             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -&
1217	+	!!$                  rcuti4*(qzz_i*6.0_dp*cx_i*d(3)))
1218	+	!!$
1219	+	!!$          else
1220	+	pref = pre14 * q_j / 3.0_dp
1221	+	vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1222	+	qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1223	+	qzz_i * (3.0_dp*cz2 - 1.0_dp))
1224	+	vpair = vpair + vterm
1225	+	epot = epot + sw*vterm
1226	+
1227	+	dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
1228	+	qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1229	+	qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1230	+	qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1231	+	dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
1232	+	qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1233	+	qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1234	+	qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1235	+	dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
1236	+	qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1237	+	qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1238	+	qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1239	+
1240	+	dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
1241	+	dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
1242	+	dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1243	+
1244	+	duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1245	+	duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1246	+	duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1247	+
1248	+	duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1249	+	duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1250	+	duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1251	+	!!$          endif
1252	+	endif
1253		endif
1254	<
1254	>
1255	>
1256		if (do_pot) then
1257		#ifdef IS_MPI
1258	<	pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
1259	<	pot_col(atom2) = pot_col(atom2) + 0.5d0*epot
1258	>	pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot
1259	>	pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot
1260		#else
1261		pot = pot + epot
1262		#endif
1263		endif
1264	<
1264	>
1265		#ifdef IS_MPI
1266		f_Row(1,atom1) = f_Row(1,atom1) + dudx
1267		f_Row(2,atom1) = f_Row(2,atom1) + dudy
1268		f_Row(3,atom1) = f_Row(3,atom1) + dudz
1269	<
1269	>
1270		f_Col(1,atom2) = f_Col(1,atom2) - dudx
1271		f_Col(2,atom2) = f_Col(2,atom2) - dudy
1272		f_Col(3,atom2) = f_Col(3,atom2) - dudz
1273	<
1273	>
1274		if (i_is_Dipole .or. i_is_Quadrupole) then
1275	<	t_Row(1,atom1) = t_Row(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1276	<	t_Row(2,atom1) = t_Row(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1277	<	t_Row(3,atom1) = t_Row(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1275	>	t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1276	>	t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1277	>	t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1278		endif
1279	+	if (i_is_Quadrupole) then
1280	+	t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1281	+	t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1282	+	t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1283
1284	+	t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1285	+	t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1286	+	t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1287	+	endif
1288	+
1289		if (j_is_Dipole .or. j_is_Quadrupole) then
1290	<	t_Col(1,atom2) = t_Col(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1291	<	t_Col(2,atom2) = t_Col(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1292	<	t_Col(3,atom2) = t_Col(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1290	>	t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1291	>	t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1292	>	t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1293		endif
1294	+	if (j_is_Quadrupole) then
1295	+	t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1296	+	t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1297	+	t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1298
1299	+	t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1300	+	t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1301	+	t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1302	+	endif
1303	+
1304		#else
1305		f(1,atom1) = f(1,atom1) + dudx
1306		f(2,atom1) = f(2,atom1) + dudy
1307		f(3,atom1) = f(3,atom1) + dudz
1308	<
1308	>
1309		f(1,atom2) = f(1,atom2) - dudx
1310		f(2,atom2) = f(2,atom2) - dudy
1311		f(3,atom2) = f(3,atom2) - dudz
1312	<
1312	>
1313		if (i_is_Dipole .or. i_is_Quadrupole) then
1314	<	t(1,atom1) = t(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1315	<	t(2,atom1) = t(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1316	<	t(3,atom1) = t(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1314	>	t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1315	>	t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1316	>	t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1317		endif
1318	<
1318	>	if (i_is_Quadrupole) then
1319	>	t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1320	>	t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1321	>	t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1322	>
1323	>	t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1324	>	t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1325	>	t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1326	>	endif
1327	>
1328		if (j_is_Dipole .or. j_is_Quadrupole) then
1329	<	t(1,atom2) = t(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1330	<	t(2,atom2) = t(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1331	<	t(3,atom2) = t(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1329	>	t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1330	>	t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1331	>	t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1332		endif
1333	+	if (j_is_Quadrupole) then
1334	+	t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1335	+	t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1336	+	t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1337	+
1338	+	t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1339	+	t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1340	+	t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1341	+	endif
1342	+
1343		#endif
1344	<
1344	>
1345		#ifdef IS_MPI
1346		id1 = AtomRowToGlobal(atom1)
1347		id2 = AtomColToGlobal(atom2)
#	Line 566 | Line 1351 | contains
1351		#endif
1352
1353		if (molMembershipList(id1) .ne. molMembershipList(id2)) then
1354	<
1354	>
1355		fpair(1) = fpair(1) + dudx
1356		fpair(2) = fpair(2) + dudy
1357		fpair(3) = fpair(3) + dudz
#	Line 575 | Line 1360 | contains
1360
1361		return
1362		end subroutine doElectrostaticPair
578	–
579	–	end module electrostatic_module
1363
1364	+	subroutine destroyElectrostaticTypes()
1365	+
1366	+	if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1367	+
1368	+	end subroutine destroyElectrostaticTypes
1369	+
1370	+	subroutine self_self(atom1, eFrame, mypot, t, do_pot)
1371	+	logical, intent(in) :: do_pot
1372	+	integer, intent(in) :: atom1
1373	+	integer :: atid1
1374	+	real(kind=dp), dimension(9,nLocal) :: eFrame
1375	+	real(kind=dp), dimension(3,nLocal) :: t
1376	+	real(kind=dp) :: mu1, c1
1377	+	real(kind=dp) :: preVal, epot, mypot
1378	+	real(kind=dp) :: eix, eiy, eiz
1379	+
1380	+	! this is a local only array, so we use the local atom type id's:
1381	+	atid1 = atid(atom1)
1382	+
1383	+	if (.not.summationMethodChecked) then
1384	+	call checkSummationMethod()
1385	+	endif
1386	+
1387	+	if (summationMethod .eq. REACTION_FIELD) then
1388	+	if (ElectrostaticMap(atid1)%is_Dipole) then
1389	+	mu1 = getDipoleMoment(atid1)
1390	+
1391	+	preVal = pre22 * preRF2 * mu1*mu1
1392	+	mypot = mypot - 0.5d0*preVal
1393	+
1394	+	! The self-correction term adds into the reaction field vector
1395	+
1396	+	eix = preVal * eFrame(3,atom1)
1397	+	eiy = preVal * eFrame(6,atom1)
1398	+	eiz = preVal * eFrame(9,atom1)
1399	+
1400	+	! once again, this is self-self, so only the local arrays are needed
1401	+	! even for MPI jobs:
1402	+
1403	+	t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1404	+	eFrame(9,atom1)*eiy
1405	+	t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1406	+	eFrame(3,atom1)*eiz
1407	+	t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1408	+	eFrame(6,atom1)*eix
1409	+
1410	+	endif
1411	+
1412	+	!!$    elseif (summationMethod .eq. UNDAMPED_WOLF) then
1413	+	!!$       if (ElectrostaticMap(atid1)%is_Charge) then
1414	+	!!$          c1 = getCharge(atid1)
1415	+	!!$
1416	+	!!$          mypot = mypot - (rcuti * 0.5_dp * c1 * c1)
1417	+	!!$       endif
1418	+	!!$
1419	+	!!$    elseif (summationMethod .eq. DAMPED_WOLF) then
1420	+	!!$       if (ElectrostaticMap(atid1)%is_Charge) then
1421	+	!!$          c1 = getCharge(atid1)
1422	+	!!$
1423	+	!!$          mypot = mypot - (constERFC * rcuti * 0.5_dp + &
1424	+	!!$               dampingAlpha*invRootPi) * c1 * c1
1425	+	!!$       endif
1426	+	endif
1427	+
1428	+	return
1429	+	end subroutine self_self
1430	+
1431	+	subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, &
1432	+	f, t, do_pot)
1433	+	logical, intent(in) :: do_pot
1434	+	integer, intent(in) :: atom1
1435	+	integer, intent(in) :: atom2
1436	+	logical :: i_is_Charge, j_is_Charge
1437	+	logical :: i_is_Dipole, j_is_Dipole
1438	+	integer :: atid1
1439	+	integer :: atid2
1440	+	real(kind=dp), intent(in) :: rij
1441	+	real(kind=dp), intent(in) :: sw
1442	+	real(kind=dp), intent(in), dimension(3) :: d
1443	+	real(kind=dp), intent(inout) :: vpair
1444	+	real(kind=dp), dimension(9,nLocal) :: eFrame
1445	+	real(kind=dp), dimension(3,nLocal) :: f
1446	+	real(kind=dp), dimension(3,nLocal) :: t
1447	+	real (kind = dp), dimension(3) :: duduz_i
1448	+	real (kind = dp), dimension(3) :: duduz_j
1449	+	real (kind = dp), dimension(3) :: uz_i
1450	+	real (kind = dp), dimension(3) :: uz_j
1451	+	real(kind=dp) :: q_i, q_j, mu_i, mu_j
1452	+	real(kind=dp) :: xhat, yhat, zhat
1453	+	real(kind=dp) :: ct_i, ct_j
1454	+	real(kind=dp) :: ri2, ri3, riji, vterm
1455	+	real(kind=dp) :: pref, preVal, rfVal, myPot
1456	+	real(kind=dp) :: dudx, dudy, dudz, dudr
1457	+
1458	+	if (.not.summationMethodChecked) then
1459	+	call checkSummationMethod()
1460	+	endif
1461	+
1462	+	dudx = 0.0d0
1463	+	dudy = 0.0d0
1464	+	dudz = 0.0d0
1465	+
1466	+	riji = 1.0d0/rij
1467	+
1468	+	xhat = d(1) * riji
1469	+	yhat = d(2) * riji
1470	+	zhat = d(3) * riji
1471	+
1472	+	! this is a local only array, so we use the local atom type id's:
1473	+	atid1 = atid(atom1)
1474	+	atid2 = atid(atom2)
1475	+	i_is_Charge = ElectrostaticMap(atid1)%is_Charge
1476	+	j_is_Charge = ElectrostaticMap(atid2)%is_Charge
1477	+	i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
1478	+	j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole
1479	+
1480	+	if (i_is_Charge.and.j_is_Charge) then
1481	+	q_i = ElectrostaticMap(atid1)%charge
1482	+	q_j = ElectrostaticMap(atid2)%charge
1483	+
1484	+	preVal = pre11 * q_i * q_j
1485	+	rfVal = preRF*rij*rij
1486	+	vterm = preVal * rfVal
1487	+
1488	+	myPot = myPot + sw*vterm
1489	+
1490	+	dudr  = sw*preVal * 2.0d0*rfVal*riji
1491	+
1492	+	dudx = dudx + dudr * xhat
1493	+	dudy = dudy + dudr * yhat
1494	+	dudz = dudz + dudr * zhat
1495	+
1496	+	elseif (i_is_Charge.and.j_is_Dipole) then
1497	+	q_i = ElectrostaticMap(atid1)%charge
1498	+	mu_j = ElectrostaticMap(atid2)%dipole_moment
1499	+	uz_j(1) = eFrame(3,atom2)
1500	+	uz_j(2) = eFrame(6,atom2)
1501	+	uz_j(3) = eFrame(9,atom2)
1502	+	ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
1503	+
1504	+	ri2 = riji * riji
1505	+	ri3 = ri2 * riji
1506	+
1507	+	pref = pre12 * q_i * mu_j
1508	+	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
1509	+	myPot = myPot + sw*vterm
1510	+
1511	+	dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1512	+	- preRF2*uz_j(1) )
1513	+	dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1514	+	- preRF2*uz_j(2) )
1515	+	dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1516	+	- preRF2*uz_j(3) )
1517	+
1518	+	duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
1519	+	duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij )
1520	+	duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij )
1521	+
1522	+	elseif (i_is_Dipole.and.j_is_Charge) then
1523	+	mu_i = ElectrostaticMap(atid1)%dipole_moment
1524	+	q_j = ElectrostaticMap(atid2)%charge
1525	+	uz_i(1) = eFrame(3,atom1)
1526	+	uz_i(2) = eFrame(6,atom1)
1527	+	uz_i(3) = eFrame(9,atom1)
1528	+	ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
1529	+
1530	+	ri2 = riji * riji
1531	+	ri3 = ri2 * riji
1532	+
1533	+	pref = pre12 * q_j * mu_i
1534	+	vterm = pref * ct_i * ( ri2 - preRF2*rij )
1535	+	myPot = myPot + sw*vterm
1536	+
1537	+	dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1538	+	- preRF2*uz_i(1) )
1539	+	dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1540	+	- preRF2*uz_i(2) )
1541	+	dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1542	+	- preRF2*uz_i(3) )
1543	+
1544	+	duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )
1545	+	duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij )
1546	+	duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij )
1547	+
1548	+	endif
1549	+
1550	+
1551	+	! accumulate the forces and torques resulting from the self term
1552	+	f(1,atom1) = f(1,atom1) + dudx
1553	+	f(2,atom1) = f(2,atom1) + dudy
1554	+	f(3,atom1) = f(3,atom1) + dudz
1555	+
1556	+	f(1,atom2) = f(1,atom2) - dudx
1557	+	f(2,atom2) = f(2,atom2) - dudy
1558	+	f(3,atom2) = f(3,atom2) - dudz
1559	+
1560	+	if (i_is_Dipole) then
1561	+	t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1562	+	t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1563	+	t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1564	+	elseif (j_is_Dipole) then
1565	+	t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1566	+	t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1567	+	t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1568	+	endif
1569	+
1570	+	return
1571	+	end subroutine rf_self_excludes
1572	+
1573	+	end module electrostatic_module

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