ViewVC Help

View File | Revision Log | Show Annotations | View Changeset | Root Listing

root/group/trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90

Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2118 by gezelter, Fri Mar 11 15:53:18 2005 UTC vs.
Revision 2438 by chrisfen, Tue Nov 15 19:04:02 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
#	Line 68 | Line 75 | module electrostatic_module
75		!! This unit is also known affectionately as an esu centi-barn.
76		real(kind=dp), parameter :: pre14 = 69.13373_dp
77
78	+	!! variables to handle different summation methods for long-range
79	+	!! electrostatics:
80	+	integer, save :: summationMethod = NONE
81	+	integer, save :: screeningMethod = UNDAMPED
82	+	logical, save :: summationMethodChecked = .false.
83	+	real(kind=DP), save :: defaultCutoff = 0.0_DP
84	+	real(kind=DP), save :: defaultCutoff2 = 0.0_DP
85	+	logical, save :: haveDefaultCutoff = .false.
86	+	real(kind=DP), save :: dampingAlpha = 0.0_DP
87	+	real(kind=DP), save :: alpha2 = 0.0_DP
88	+	logical, save :: haveDampingAlpha = .false.
89	+	real(kind=DP), save :: dielectric = 1.0_DP
90	+	logical, save :: haveDielectric = .false.
91	+	real(kind=DP), save :: constEXP = 0.0_DP
92	+	real(kind=dp), save :: rcuti = 0.0_DP
93	+	real(kind=dp), save :: rcuti2 = 0.0_DP
94	+	real(kind=dp), save :: rcuti3 = 0.0_DP
95	+	real(kind=dp), save :: rcuti4 = 0.0_DP
96	+	real(kind=dp), save :: alphaPi = 0.0_DP
97	+	real(kind=dp), save :: invRootPi = 0.0_DP
98	+	real(kind=dp), save :: rrf = 1.0_DP
99	+	real(kind=dp), save :: rt = 1.0_DP
100	+	real(kind=dp), save :: rrfsq = 1.0_DP
101	+	real(kind=dp), save :: preRF = 0.0_DP
102	+	real(kind=dp), save :: preRF2 = 0.0_DP
103	+	real(kind=dp), save :: f0 = 1.0_DP
104	+	real(kind=dp), save :: f1 = 1.0_DP
105	+	real(kind=dp), save :: f2 = 0.0_DP
106	+	real(kind=dp), save :: 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 76 | 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 83 | 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 92 | Line 145 | contains
145		type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap
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 137 | 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 165 | 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 256 | 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 287 | 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
321	–
322	–	real (kind = dp), dimension(3) :: ul_i
323	–	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
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
478	>	real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
479		real (kind=dp) :: xhat, yhat, zhat
480		real (kind=dp) :: dudx, dudy, dudz
334	–	real (kind=dp) :: drdxj, drdyj, drdzj
335	–	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
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 348 | 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	<
510	>
511		xhat = d(1) * riji
512		yhat = d(2) * riji
513		zhat = d(3) * riji
514
359	–	drdxj = xhat
360	–	drdyj = yhat
361	–	drdzj = zhat
362	–
515		!! logicals
364	–
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
649	<
650	<	vterm = pre11 * q_i * q_j * riji
651	<	vpair = vpair + vterm
652	<	epot = epot + sw*vterm
440	<
441	<	dudr  = - sw * vterm * riji
442	<
443	<	dudx = dudx + dudr * drdxj
444	<	dudy = dudy + dudr * drdyj
445	<	dudz = dudz + dudr * drdzj
446	<
447	<	endif
448	<
449	<	if (j_is_Dipole) then
450	<
451	<	if (j_is_SplitDipole) then
452	<	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
453	<	ri = 1.0_dp / BigR
454	<	scale = rij * ri
455	<	else
456	<	ri = riji
457	<	scale = 1.0_dp
649	>	if (screeningMethod .eq. DAMPED) then
650	>	f0 = derfc(dampingAlpha*rij)
651	>	varEXP = exp(-alpha2*rij*rij)
652	>	f1 = alphaPi*rij*varEXP + f0
653		endif
654
655	<	ri2 = ri * ri
461	<	ri3 = ri2 * ri
462	<	sc2 = scale * scale
463	<
464	<	pref = pre12 * q_i * mu_j
465	<	vterm = pref * ct_j * ri2 * scale
466	<	vpair = vpair + vterm
467	<	epot = epot + sw * vterm
655	>	preVal = pre11 * q_i * q_j
656
657	<	!! this has a + sign in the () because the rij vector is
658	<	!! r_j - r_i and the charge-dipole potential takes the origin
659	<	!! as the point dipole, which is atom j in this case.
660	<
473	<	dudx = dudx + pref * sw * ri3 * ( ul_j(1) + 3.0d0*ct_j*xhat*sc2)
474	<	dudy = dudy + pref * sw * ri3 * ( ul_j(2) + 3.0d0*ct_j*yhat*sc2)
475	<	dudz = dudz + pref * sw * ri3 * ( ul_j(3) + 3.0d0*ct_j*zhat*sc2)
476	<
477	<	dudujx = dudujx - pref * sw * ri2 * xhat * scale
478	<	dudujy = dudujy - pref * sw * ri2 * yhat * scale
479	<	dudujz = dudujz - pref * sw * ri2 * zhat * scale
480	<
481	<	endif
482	<
483	<	endif
657	>	if (summationMethod .eq. SHIFTED_POTENTIAL) then
658	>	vterm = preVal * (riji*f0 - rcuti*f0c)
659	>
660	>	dudr  = -sw * preVal * riji * riji * f1
661
662	<	if (i_is_Dipole) then
663	<
664	<	if (j_is_Charge) then
665	<
666	<	if (i_is_SplitDipole) then
667	<	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
668	<	ri = 1.0_dp / BigR
669	<	scale = rij * ri
662	>	elseif (summationMethod .eq. SHIFTED_FORCE) then
663	>	vterm = preVal * ( riji*f0 - rcuti*f0c + &
664	>	f1c*rcuti2*(rij-defaultCutoff) )
665	>
666	>	dudr  = -sw*preVal * (riji*riji*f1 - rcuti2*f1c)
667	>
668	>	elseif (summationMethod .eq. REACTION_FIELD) then
669	>	rfVal = preRF*rij*rij
670	>	vterm = preVal * ( riji + rfVal )
671	>
672	>	dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
673	>
674		else
675	<	ri = riji
676	<	scale = 1.0_dp
675	>	vterm = preVal * riji*f0
676	>
677	>	dudr  = - sw * preVal * riji*riji*f1
678	>
679		endif
680
498	–	ri2 = ri * ri
499	–	ri3 = ri2 * ri
500	–	sc2 = scale * scale
501	–
502	–	pref = pre12 * q_j * mu_i
503	–	vterm = pref * ct_i * ri2 * scale
681		vpair = vpair + vterm
682	<	epot = epot + sw * vterm
682	>	epot = epot + sw*vterm
683
684	<	dudx = dudx + pref * sw * ri3 * ( ul_i(1) - 3.0d0 * ct_i * xhat*sc2)
685	<	dudy = dudy + pref * sw * ri3 * ( ul_i(2) - 3.0d0 * ct_i * yhat*sc2)
686	<	dudz = dudz + pref * sw * ri3 * ( ul_i(3) - 3.0d0 * ct_i * zhat*sc2)
684	>	dudx = dudx + dudr * xhat
685	>	dudy = dudy + dudr * yhat
686	>	dudz = dudz + dudr * zhat
687
511	–	duduix = duduix + pref * sw * ri2 * xhat * scale
512	–	duduiy = duduiy + pref * sw * ri2 * yhat * scale
513	–	duduiz = duduiz + pref * sw * ri2 * zhat * scale
688		endif
689
690		if (j_is_Dipole) then
691
692	<	if (i_is_SplitDipole) then
693	<	if (j_is_SplitDipole) then
694	<	BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
695	<	else
696	<	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
697	<	endif
698	<	ri = 1.0_dp / BigR
699	<	scale = rij * ri
692	>	pref = pre12 * q_i * mu_j
693	>
694	>	!!$          if (summationMethod .eq. UNDAMPED_WOLF) then
695	>	!!$             ri2 = riji * riji
696	>	!!$             ri3 = ri2 * riji
697	>	!!$
698	>	!!$             pref = pre12 * q_i * mu_j
699	>	!!$             vterm = - pref * ct_j * (ri2 - rcuti2)
700	>	!!$             vpair = vpair + vterm
701	>	!!$             epot = epot + sw*vterm
702	>	!!$
703	>	!!$             !! this has a + sign in the () because the rij vector is
704	>	!!$             !! r_j - r_i and the charge-dipole potential takes the origin
705	>	!!$             !! as the point dipole, which is atom j in this case.
706	>	!!$
707	>	!!$             dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
708	>	!!$                  - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) )
709	>	!!$             dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
710	>	!!$                  - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) )
711	>	!!$             dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
712	>	!!$                  - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) )
713	>	!!$
714	>	!!$             duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
715	>	!!$             duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
716	>	!!$             duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
717	>	!!$
718	>	!!$          elseif (summationMethod .eq. REACTION_FIELD) then
719	>
720	>	if (summationMethod .eq. REACTION_FIELD) then
721	>	ri2 = riji * riji
722	>	ri3 = ri2 * riji
723	>
724	>	pref = pre12 * q_i * mu_j
725	>	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
726	>	vpair = vpair + vterm
727	>	epot = epot + sw*vterm
728	>
729	>	!! this has a + sign in the () because the rij vector is
730	>	!! r_j - r_i and the charge-dipole potential takes the origin
731	>	!! as the point dipole, which is atom j in this case.
732	>
733	>	dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - &
734	>	preRF2*uz_j(1) )
735	>	dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - &
736	>	preRF2*uz_j(2) )
737	>	dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - &
738	>	preRF2*uz_j(3) )
739	>	duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij )
740	>	duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij )
741	>	duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij )
742	>
743		else
744		if (j_is_SplitDipole) then
745		BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
746		ri = 1.0_dp / BigR
747	<	scale = rij * ri
748	<	else
747	>	scale = rij * ri
748	>	else
749		ri = riji
750		scale = 1.0_dp
751		endif
752	<	endif
752	>
753	>	ri2 = ri * ri
754	>	ri3 = ri2 * ri
755	>	sc2 = scale * scale
756
757	<	ct_ij = ul_i(1)*ul_j(1) + ul_i(2)*ul_j(2) + ul_i(3)*ul_j(3)
757	>	pref = pre12 * q_i * mu_j
758	>	vterm = - pref * ct_j * ri2 * scale
759	>	vpair = vpair + vterm
760	>	epot = epot + sw*vterm
761	>
762	>	!! this has a + sign in the () because the rij vector is
763	>	!! r_j - r_i and the charge-dipole potential takes the origin
764	>	!! as the point dipole, which is atom j in this case.
765	>
766	>	dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
767	>	dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
768	>	dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
769	>
770	>	duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale
771	>	duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale
772	>	duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale
773
774	<	ri2 = ri * ri
775	<	ri3 = ri2 * ri
774	>	endif
775	>	endif
776	>
777	>	if (j_is_Quadrupole) then
778	>	ri2 = riji * riji
779	>	ri3 = ri2 * riji
780		ri4 = ri2 * ri2
781	<	sc2 = scale * scale
781	>	cx2 = cx_j * cx_j
782	>	cy2 = cy_j * cy_j
783	>	cz2 = cz_j * cz_j
784
785	<	pref = pre22 * mu_i * mu_j
786	<	vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
787	<	vpair = vpair + vterm
788	<	epot = epot + sw * vterm
785	>	!!$          if (summationMethod .eq. UNDAMPED_WOLF) then
786	>	!!$             pref =  pre14 * q_i / 3.0_dp
787	>	!!$             vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
788	>	!!$                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
789	>	!!$                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
790	>	!!$             vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
791	>	!!$                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
792	>	!!$                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
793	>	!!$             vpair = vpair + ( vterm1 - vterm2 )
794	>	!!$             epot = epot + sw*( vterm1 - vterm2 )
795	>	!!$
796	>	!!$             dudx = dudx - (5.0_dp * &
797	>	!!$                  (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( &
798	>	!!$                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - &
799	>	!!$                  qxx_j*2.0_dp*(xhat - rcuti*d(1))) + &
800	>	!!$                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - &
801	>	!!$                  qyy_j*2.0_dp*(xhat - rcuti*d(1))) + &
802	>	!!$                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - &
803	>	!!$                  qzz_j*2.0_dp*(xhat - rcuti*d(1))) )
804	>	!!$             dudy = dudy - (5.0_dp * &
805	>	!!$                  (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( &
806	>	!!$                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - &
807	>	!!$                  qxx_j*2.0_dp*(yhat - rcuti*d(2))) + &
808	>	!!$                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - &
809	>	!!$                  qyy_j*2.0_dp*(yhat - rcuti*d(2))) + &
810	>	!!$                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - &
811	>	!!$                  qzz_j*2.0_dp*(yhat - rcuti*d(2))) )
812	>	!!$             dudz = dudz - (5.0_dp * &
813	>	!!$                  (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( &
814	>	!!$                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - &
815	>	!!$                  qxx_j*2.0_dp*(zhat - rcuti*d(3))) + &
816	>	!!$                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - &
817	>	!!$                  qyy_j*2.0_dp*(zhat - rcuti*d(3))) + &
818	>	!!$                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - &
819	>	!!$                  qzz_j*2.0_dp*(zhat - rcuti*d(3))) )
820	>	!!$
821	>	!!$             dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -&
822	>	!!$                  rcuti4*(qxx_j*6.0_dp*cx_j*d(1)))
823	>	!!$             dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -&
824	>	!!$                  rcuti4*(qxx_j*6.0_dp*cx_j*d(2)))
825	>	!!$             dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -&
826	>	!!$                  rcuti4*(qxx_j*6.0_dp*cx_j*d(3)))
827	>	!!$
828	>	!!$             duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -&
829	>	!!$                  rcuti4*(qyy_j*6.0_dp*cx_j*d(1)))
830	>	!!$             duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -&
831	>	!!$                  rcuti4*(qyy_j*6.0_dp*cx_j*d(2)))
832	>	!!$             duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -&
833	>	!!$                  rcuti4*(qyy_j*6.0_dp*cx_j*d(3)))
834	>	!!$
835	>	!!$             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -&
836	>	!!$                  rcuti4*(qzz_j*6.0_dp*cx_j*d(1)))
837	>	!!$             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -&
838	>	!!$                  rcuti4*(qzz_j*6.0_dp*cx_j*d(2)))
839	>	!!$             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -&
840	>	!!$                  rcuti4*(qzz_j*6.0_dp*cx_j*d(3)))
841	>	!!$
842	>	!!$          else
843	>	pref =  pre14 * q_i / 3.0_dp
844	>	vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
845	>	qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
846	>	qzz_j * (3.0_dp*cz2 - 1.0_dp))
847	>	vpair = vpair + vterm
848	>	epot = epot + sw*vterm
849	>
850	>	dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
851	>	qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
852	>	qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
853	>	qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
854	>	dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( &
855	>	qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
856	>	qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
857	>	qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
858	>	dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( &
859	>	qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
860	>	qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
861	>	qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
862	>
863	>	dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
864	>	dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
865	>	dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
866	>
867	>	duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
868	>	duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
869	>	duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
870	>
871	>	duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
872	>	duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
873	>	duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
874
875	<	a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
875	>	!!$          endif
876	>	endif
877	>	endif
878
879	<	dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*ul_j(1)-ct_j*ul_i(1))
552	<	dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*ul_j(2)-ct_j*ul_i(2))
553	<	dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*ul_j(3)-ct_j*ul_i(3))
879	>	if (i_is_Dipole) then
880
881	<	duduix = duduix + pref*sw*ri3*(ul_j(1) - 3.0d0*ct_j*xhat*sc2)
882	<	duduiy = duduiy + pref*sw*ri3*(ul_j(2) - 3.0d0*ct_j*yhat*sc2)
883	<	duduiz = duduiz + pref*sw*ri3*(ul_j(3) - 3.0d0*ct_j*zhat*sc2)
884	<
885	<	dudujx = dudujx + pref*sw*ri3*(ul_i(1) - 3.0d0*ct_i*xhat*sc2)
886	<	dudujy = dudujy + pref*sw*ri3*(ul_i(2) - 3.0d0*ct_i*yhat*sc2)
887	<	dudujz = dudujz + pref*sw*ri3*(ul_i(3) - 3.0d0*ct_i*zhat*sc2)
881	>	if (j_is_Charge) then
882	>
883	>	if (summationMethod .eq. SHIFTED_POTENTIAL) then
884	>	ri2 = riji * riji
885	>	ri3 = ri2 * riji
886	>
887	>	pref = pre12 * q_j * mu_i
888	>	pot_term = ri2 - rcuti2
889	>	vterm = pref * ct_i * pot_term
890	>	vpair = vpair + vterm
891	>	epot = epot + sw*vterm
892	>
893	>	dudx = dudx + sw*pref * ( ri3*(uz_i(1)-3.0d0*ct_i*xhat) )
894	>	dudy = dudy + sw*pref * ( ri3*(uz_i(2)-3.0d0*ct_i*yhat) )
895	>	dudz = dudz + sw*pref * ( ri3*(uz_i(3)-3.0d0*ct_i*zhat) )
896	>
897	>	duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
898	>	duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
899	>	duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
900	>
901	>	elseif (summationMethod .eq. SHIFTED_FORCE) then
902	>	ri2 = riji * riji
903	>	ri3 = ri2 * riji
904	>
905	>	pref = pre12 * q_j * mu_i
906	>	pot_term = ri2 - rcuti2 + 2.0d0*rcuti3*( rij - defaultCutoff )
907	>	vterm = pref * ct_i * pot_term
908	>	vpair = vpair + vterm
909	>	epot = epot + sw*vterm
910	>
911	>	dudx = dudx + sw*pref * ( (ri3-rcuti3)*(uz_i(1)-3.0d0*ct_i*xhat) )
912	>	dudy = dudy + sw*pref * ( (ri3-rcuti3)*(uz_i(2)-3.0d0*ct_i*yhat) )
913	>	dudz = dudz + sw*pref * ( (ri3-rcuti3)*(uz_i(3)-3.0d0*ct_i*zhat) )
914	>
915	>	duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
916	>	duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
917	>	duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
918	>
919	>	elseif (summationMethod .eq. REACTION_FIELD) then
920	>	ri2 = riji * riji
921	>	ri3 = ri2 * riji
922	>
923	>	pref = pre12 * q_j * mu_i
924	>	vterm = pref * ct_i * ( ri2 - preRF2*rij )
925	>	vpair = vpair + vterm
926	>	epot = epot + sw*vterm
927	>
928	>	dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - &
929	>	preRF2*uz_i(1) )
930	>	dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - &
931	>	preRF2*uz_i(2) )
932	>	dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - &
933	>	preRF2*uz_i(3) )
934	>
935	>	duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij )
936	>	duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij )
937	>	duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij )
938	>
939	>	else
940	>	if (i_is_SplitDipole) then
941	>	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
942	>	ri = 1.0_dp / BigR
943	>	scale = rij * ri
944	>	else
945	>	ri = riji
946	>	scale = 1.0_dp
947	>	endif
948	>
949	>	ri2 = ri * ri
950	>	ri3 = ri2 * ri
951	>	sc2 = scale * scale
952	>
953	>	pref = pre12 * q_j * mu_i
954	>	vterm = pref * ct_i * ri2 * scale
955	>	vpair = vpair + vterm
956	>	epot = epot + sw*vterm
957	>
958	>	dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
959	>	dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
960	>	dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
961	>
962	>	duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale
963	>	duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale
964	>	duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale
965	>	endif
966		endif
967	+
968	+	if (j_is_Dipole) then
969	+	ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
970	+
971	+	ri2 = riji * riji
972	+	ri3 = ri2 * riji
973	+	ri4 = ri2 * ri2
974	+
975	+	pref = pre22 * mu_i * mu_j
976
977	+	!!$          if (summationMethod .eq. SHIFTED_POTENTIAL) then
978	+	!!$             a0 = ct_ij - 3.0d0 * ct_i * ct_j
979	+	!!$             pot_term = ri3 - rcuti3
980	+	!!$
981	+	!!$             vterm = pref*pot_term*a0
982	+	!!$             vpair = vpair + vterm
983	+	!!$             epot = epot + sw*vterm
984	+	!!$
985	+	!!$             a1 = 5.0d0 * ct_i * ct_j - ct_ij
986	+	!!$
987	+	!!$             dudx = dudx + sw*pref*3.0d0*ri4 &
988	+	!!$                  * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
989	+	!!$             dudy = dudy + sw*pref*3.0d0*ri4 &
990	+	!!$                  * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
991	+	!!$             dudz = dudz + sw*pref*3.0d0*ri4 &
992	+	!!$                  * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
993	+	!!$
994	+	!!$             duduz_i(1) = duduz_i(1) + sw*pref*( pot_term &
995	+	!!$                  * (uz_j(1) - 3.0d0*ct_j*xhat) )
996	+	!!$             duduz_i(2) = duduz_i(2) + sw*pref*( pot_term &
997	+	!!$                  * (uz_j(2) - 3.0d0*ct_j*yhat) )
998	+	!!$             duduz_i(3) = duduz_i(3) + sw*pref*( pot_term &
999	+	!!$                  * (uz_j(3) - 3.0d0*ct_j*zhat) )
1000	+	!!$             duduz_j(1) = duduz_j(1) + sw*pref*( pot_term &
1001	+	!!$                  * (uz_i(1) - 3.0d0*ct_i*xhat) )
1002	+	!!$             duduz_j(2) = duduz_j(2) + sw*pref*( pot_term &
1003	+	!!$                  * (uz_i(2) - 3.0d0*ct_i*yhat) )
1004	+	!!$             duduz_j(3) = duduz_j(3) + sw*pref*( pot_term &
1005	+	!!$                  * (uz_i(3) - 3.0d0*ct_i*zhat) )
1006	+	!!$
1007	+	!!$          elseif (summationMethod .eq. SHIFTED_FORCE) then
1008	+	!!$             a0 = ct_ij - 3.0d0 * ct_i * ct_j
1009	+	!!$             pot_term = ri3 - rcuti3 + 3.0d0*rcuti4*( rij - defaultCutoff )
1010	+	!!$
1011	+	!!$             vterm = pref*pot_term*a0
1012	+	!!$             vpair = vpair + vterm
1013	+	!!$             epot = epot + sw*vterm
1014	+	!!$
1015	+	!!$             a1 = 5.0d0 * ct_i * ct_j - ct_ij
1016	+	!!$
1017	+	!!$             dudx = dudx + sw*pref*3.0d0*( ri4 - rcuti4 ) &
1018	+	!!$                             * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1019	+	!!$             dudy = dudy + sw*pref*3.0d0*( ri4 - rcuti4 ) &
1020	+	!!$                             * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1021	+	!!$             dudz = dudz + sw*pref*3.0d0*( ri4 - rcuti4 ) &
1022	+	!!$                             * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1023	+	!!$
1024	+	!!$             duduz_i(1) = duduz_i(1) + sw*pref*( pot_term &
1025	+	!!$                  * (uz_j(1) - 3.0d0*ct_j*xhat) )
1026	+	!!$             duduz_i(2) = duduz_i(2) + sw*pref*( pot_term &
1027	+	!!$                  * (uz_j(2) - 3.0d0*ct_j*yhat) )
1028	+	!!$             duduz_i(3) = duduz_i(3) + sw*pref*( pot_term &
1029	+	!!$                  * (uz_j(3) - 3.0d0*ct_j*zhat) )
1030	+	!!$             duduz_j(1) = duduz_j(1) + sw*pref*( pot_term &
1031	+	!!$                  * (uz_i(1) - 3.0d0*ct_i*xhat) )
1032	+	!!$             duduz_j(2) = duduz_j(2) + sw*pref*( pot_term &
1033	+	!!$                  * (uz_i(2) - 3.0d0*ct_i*yhat) )
1034	+	!!$             duduz_j(3) = duduz_j(3) + sw*pref*( pot_term &
1035	+	!!$                  * (uz_i(3) - 3.0d0*ct_i*zhat) )
1036	+	!!$
1037	+	!!$          elseif (summationMethod .eq. REACTION_FIELD) then
1038	+	if (summationMethod .eq. REACTION_FIELD) then
1039	+	vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - &
1040	+	preRF2*ct_ij )
1041	+	vpair = vpair + vterm
1042	+	epot = epot + sw*vterm
1043	+
1044	+	a1 = 5.0d0 * ct_i * ct_j - ct_ij
1045	+
1046	+	dudx = dudx + sw*pref*3.0d0*ri4 &
1047	+	* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1048	+	dudy = dudy + sw*pref*3.0d0*ri4 &
1049	+	* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1050	+	dudz = dudz + sw*pref*3.0d0*ri4 &
1051	+	* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1052	+
1053	+	duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1054	+	- preRF2*uz_j(1))
1055	+	duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1056	+	- preRF2*uz_j(2))
1057	+	duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1058	+	- preRF2*uz_j(3))
1059	+	duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1060	+	- preRF2*uz_i(1))
1061	+	duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1062	+	- preRF2*uz_i(2))
1063	+	duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1064	+	- preRF2*uz_i(3))
1065	+
1066	+	else
1067	+	if (i_is_SplitDipole) then
1068	+	if (j_is_SplitDipole) then
1069	+	BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
1070	+	else
1071	+	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
1072	+	endif
1073	+	ri = 1.0_dp / BigR
1074	+	scale = rij * ri
1075	+	else
1076	+	if (j_is_SplitDipole) then
1077	+	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
1078	+	ri = 1.0_dp / BigR
1079	+	scale = rij * ri
1080	+	else
1081	+	ri = riji
1082	+	scale = 1.0_dp
1083	+	endif
1084	+	endif
1085	+
1086	+	sc2 = scale * scale
1087	+
1088	+	vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
1089	+	vpair = vpair + vterm
1090	+	epot = epot + sw*vterm
1091	+
1092	+	a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
1093	+
1094	+	dudx = dudx + sw*pref*3.0d0*ri4*scale &
1095	+	*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1096	+	dudy = dudy + sw*pref*3.0d0*ri4*scale &
1097	+	*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1098	+	dudz = dudz + sw*pref*3.0d0*ri4*scale &
1099	+	*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1100	+
1101	+	duduz_i(1) = duduz_i(1) + sw*pref*ri3 &
1102	+	*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
1103	+	duduz_i(2) = duduz_i(2) + sw*pref*ri3 &
1104	+	*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
1105	+	duduz_i(3) = duduz_i(3) + sw*pref*ri3 &
1106	+	*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
1107	+
1108	+	duduz_j(1) = duduz_j(1) + sw*pref*ri3 &
1109	+	*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1110	+	duduz_j(2) = duduz_j(2) + sw*pref*ri3 &
1111	+	*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
1112	+	duduz_j(3) = duduz_j(3) + sw*pref*ri3 &
1113	+	*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
1114	+	endif
1115	+	endif
1116		endif
1117	<
1117	>
1118	>	if (i_is_Quadrupole) then
1119	>	if (j_is_Charge) then
1120	>
1121	>	ri2 = riji * riji
1122	>	ri3 = ri2 * riji
1123	>	ri4 = ri2 * ri2
1124	>	cx2 = cx_i * cx_i
1125	>	cy2 = cy_i * cy_i
1126	>	cz2 = cz_i * cz_i
1127	>
1128	>	!!$          if (summationMethod .eq. UNDAMPED_WOLF) then
1129	>	!!$             pref = pre14 * q_j / 3.0_dp
1130	>	!!$             vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1131	>	!!$                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1132	>	!!$                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1133	>	!!$             vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1134	>	!!$                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1135	>	!!$                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1136	>	!!$             vpair = vpair + ( vterm1 - vterm2 )
1137	>	!!$             epot = epot + sw*( vterm1 - vterm2 )
1138	>	!!$
1139	>	!!$             dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +&
1140	>	!!$                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
1141	>	!!$                  qxx_i*2.0_dp*(xhat - rcuti*d(1))) + &
1142	>	!!$                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - &
1143	>	!!$                  qyy_i*2.0_dp*(xhat - rcuti*d(1))) + &
1144	>	!!$                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - &
1145	>	!!$                  qzz_i*2.0_dp*(xhat - rcuti*d(1))) )
1146	>	!!$             dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +&
1147	>	!!$                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
1148	>	!!$                  qxx_i*2.0_dp*(yhat - rcuti*d(2))) + &
1149	>	!!$                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - &
1150	>	!!$                  qyy_i*2.0_dp*(yhat - rcuti*d(2))) + &
1151	>	!!$                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - &
1152	>	!!$                  qzz_i*2.0_dp*(yhat - rcuti*d(2))) )
1153	>	!!$             dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +&
1154	>	!!$                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
1155	>	!!$                  qxx_i*2.0_dp*(zhat - rcuti*d(3))) + &
1156	>	!!$                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - &
1157	>	!!$                  qyy_i*2.0_dp*(zhat - rcuti*d(3))) + &
1158	>	!!$                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - &
1159	>	!!$                  qzz_i*2.0_dp*(zhat - rcuti*d(3))) )
1160	>	!!$
1161	>	!!$             dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -&
1162	>	!!$                  rcuti4*(qxx_i*6.0_dp*cx_i*d(1)))
1163	>	!!$             dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -&
1164	>	!!$                  rcuti4*(qxx_i*6.0_dp*cx_i*d(2)))
1165	>	!!$             dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -&
1166	>	!!$                  rcuti4*(qxx_i*6.0_dp*cx_i*d(3)))
1167	>	!!$
1168	>	!!$             duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -&
1169	>	!!$                  rcuti4*(qyy_i*6.0_dp*cx_i*d(1)))
1170	>	!!$             duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -&
1171	>	!!$                  rcuti4*(qyy_i*6.0_dp*cx_i*d(2)))
1172	>	!!$             duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -&
1173	>	!!$                  rcuti4*(qyy_i*6.0_dp*cx_i*d(3)))
1174	>	!!$
1175	>	!!$             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -&
1176	>	!!$                  rcuti4*(qzz_i*6.0_dp*cx_i*d(1)))
1177	>	!!$             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -&
1178	>	!!$                  rcuti4*(qzz_i*6.0_dp*cx_i*d(2)))
1179	>	!!$             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -&
1180	>	!!$                  rcuti4*(qzz_i*6.0_dp*cx_i*d(3)))
1181	>	!!$
1182	>	!!$          else
1183	>	pref = pre14 * q_j / 3.0_dp
1184	>	vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1185	>	qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1186	>	qzz_i * (3.0_dp*cz2 - 1.0_dp))
1187	>	vpair = vpair + vterm
1188	>	epot = epot + sw*vterm
1189	>
1190	>	dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
1191	>	qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1192	>	qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1193	>	qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1194	>	dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
1195	>	qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1196	>	qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1197	>	qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1198	>	dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
1199	>	qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1200	>	qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1201	>	qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1202	>
1203	>	dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
1204	>	dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
1205	>	dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1206	>
1207	>	duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1208	>	duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1209	>	duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1210	>
1211	>	duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1212	>	duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1213	>	duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1214	>	!!$          endif
1215	>	endif
1216	>	endif
1217	>
1218	>
1219		if (do_pot) then
1220		#ifdef IS_MPI
1221	<	pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
1222	<	pot_col(atom2) = pot_col(atom2) + 0.5d0*epot
1221	>	pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot
1222	>	pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot
1223		#else
1224		pot = pot + epot
1225		#endif
1226		endif
1227	<
1227	>
1228		#ifdef IS_MPI
1229		f_Row(1,atom1) = f_Row(1,atom1) + dudx
1230		f_Row(2,atom1) = f_Row(2,atom1) + dudy
1231		f_Row(3,atom1) = f_Row(3,atom1) + dudz
1232	<
1232	>
1233		f_Col(1,atom2) = f_Col(1,atom2) - dudx
1234		f_Col(2,atom2) = f_Col(2,atom2) - dudy
1235		f_Col(3,atom2) = f_Col(3,atom2) - dudz
1236	<
1236	>
1237		if (i_is_Dipole .or. i_is_Quadrupole) then
1238	<	t_Row(1,atom1) = t_Row(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1239	<	t_Row(2,atom1) = t_Row(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1240	<	t_Row(3,atom1) = t_Row(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1238	>	t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1239	>	t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1240	>	t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1241		endif
1242	+	if (i_is_Quadrupole) then
1243	+	t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1244	+	t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1245	+	t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1246
1247	+	t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1248	+	t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1249	+	t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1250	+	endif
1251	+
1252		if (j_is_Dipole .or. j_is_Quadrupole) then
1253	<	t_Col(1,atom2) = t_Col(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1254	<	t_Col(2,atom2) = t_Col(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1255	<	t_Col(3,atom2) = t_Col(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1253	>	t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1254	>	t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1255	>	t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1256		endif
1257	+	if (j_is_Quadrupole) then
1258	+	t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1259	+	t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1260	+	t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1261
1262	+	t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1263	+	t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1264	+	t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1265	+	endif
1266	+
1267		#else
1268		f(1,atom1) = f(1,atom1) + dudx
1269		f(2,atom1) = f(2,atom1) + dudy
1270		f(3,atom1) = f(3,atom1) + dudz
1271	<
1271	>
1272		f(1,atom2) = f(1,atom2) - dudx
1273		f(2,atom2) = f(2,atom2) - dudy
1274		f(3,atom2) = f(3,atom2) - dudz
1275	<
1275	>
1276		if (i_is_Dipole .or. i_is_Quadrupole) then
1277	<	t(1,atom1) = t(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1278	<	t(2,atom1) = t(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1279	<	t(3,atom1) = t(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1277	>	t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1278	>	t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1279	>	t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1280		endif
1281	<
1281	>	if (i_is_Quadrupole) then
1282	>	t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1283	>	t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1284	>	t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1285	>
1286	>	t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1287	>	t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1288	>	t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1289	>	endif
1290	>
1291		if (j_is_Dipole .or. j_is_Quadrupole) then
1292	<	t(1,atom2) = t(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1293	<	t(2,atom2) = t(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1294	<	t(3,atom2) = t(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1292	>	t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1293	>	t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1294	>	t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1295		endif
1296	+	if (j_is_Quadrupole) then
1297	+	t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1298	+	t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1299	+	t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1300	+
1301	+	t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1302	+	t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1303	+	t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1304	+	endif
1305	+
1306		#endif
1307	<
1307	>
1308		#ifdef IS_MPI
1309		id1 = AtomRowToGlobal(atom1)
1310		id2 = AtomColToGlobal(atom2)
#	Line 624 | Line 1314 | contains
1314		#endif
1315
1316		if (molMembershipList(id1) .ne. molMembershipList(id2)) then
1317	<
1317	>
1318		fpair(1) = fpair(1) + dudx
1319		fpair(2) = fpair(2) + dudy
1320		fpair(3) = fpair(3) + dudz
#	Line 633 | Line 1323 | contains
1323
1324		return
1325		end subroutine doElectrostaticPair
1326	<
1326	>
1327	>	subroutine destroyElectrostaticTypes()
1328	>
1329	>	if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1330	>
1331	>	end subroutine destroyElectrostaticTypes
1332	>
1333	>	subroutine self_self(atom1, eFrame, mypot, t, do_pot)
1334	>	logical, intent(in) :: do_pot
1335	>	integer, intent(in) :: atom1
1336	>	integer :: atid1
1337	>	real(kind=dp), dimension(9,nLocal) :: eFrame
1338	>	real(kind=dp), dimension(3,nLocal) :: t
1339	>	real(kind=dp) :: mu1, c1
1340	>	real(kind=dp) :: preVal, epot, mypot
1341	>	real(kind=dp) :: eix, eiy, eiz
1342	>
1343	>	! this is a local only array, so we use the local atom type id's:
1344	>	atid1 = atid(atom1)
1345	>
1346	>	if (.not.summationMethodChecked) then
1347	>	call checkSummationMethod()
1348	>	endif
1349	>
1350	>	if (summationMethod .eq. REACTION_FIELD) then
1351	>	if (ElectrostaticMap(atid1)%is_Dipole) then
1352	>	mu1 = getDipoleMoment(atid1)
1353	>
1354	>	preVal = pre22 * preRF2 * mu1*mu1
1355	>	mypot = mypot - 0.5d0*preVal
1356	>
1357	>	! The self-correction term adds into the reaction field vector
1358	>
1359	>	eix = preVal * eFrame(3,atom1)
1360	>	eiy = preVal * eFrame(6,atom1)
1361	>	eiz = preVal * eFrame(9,atom1)
1362	>
1363	>	! once again, this is self-self, so only the local arrays are needed
1364	>	! even for MPI jobs:
1365	>
1366	>	t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1367	>	eFrame(9,atom1)*eiy
1368	>	t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1369	>	eFrame(3,atom1)*eiz
1370	>	t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1371	>	eFrame(6,atom1)*eix
1372	>
1373	>	endif
1374	>
1375	>	elseif (summationMethod .eq. SHIFTED_FORCE) then
1376	>	if (ElectrostaticMap(atid1)%is_Charge) then
1377	>	c1 = getCharge(atid1)
1378	>
1379	>	if (screeningMethod .eq. DAMPED) then
1380	>	mypot = mypot - (f0c * rcuti * 0.5_dp + &
1381	>	dampingAlpha*invRootPi) * c1 * c1
1382	>
1383	>	else
1384	>	mypot = mypot - (rcuti * 0.5_dp * c1 * c1)
1385	>
1386	>	endif
1387	>	endif
1388	>	endif
1389	>
1390	>	return
1391	>	end subroutine self_self
1392	>
1393	>	subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, &
1394	>	f, t, do_pot)
1395	>	logical, intent(in) :: do_pot
1396	>	integer, intent(in) :: atom1
1397	>	integer, intent(in) :: atom2
1398	>	logical :: i_is_Charge, j_is_Charge
1399	>	logical :: i_is_Dipole, j_is_Dipole
1400	>	integer :: atid1
1401	>	integer :: atid2
1402	>	real(kind=dp), intent(in) :: rij
1403	>	real(kind=dp), intent(in) :: sw
1404	>	real(kind=dp), intent(in), dimension(3) :: d
1405	>	real(kind=dp), intent(inout) :: vpair
1406	>	real(kind=dp), dimension(9,nLocal) :: eFrame
1407	>	real(kind=dp), dimension(3,nLocal) :: f
1408	>	real(kind=dp), dimension(3,nLocal) :: t
1409	>	real (kind = dp), dimension(3) :: duduz_i
1410	>	real (kind = dp), dimension(3) :: duduz_j
1411	>	real (kind = dp), dimension(3) :: uz_i
1412	>	real (kind = dp), dimension(3) :: uz_j
1413	>	real(kind=dp) :: q_i, q_j, mu_i, mu_j
1414	>	real(kind=dp) :: xhat, yhat, zhat
1415	>	real(kind=dp) :: ct_i, ct_j
1416	>	real(kind=dp) :: ri2, ri3, riji, vterm
1417	>	real(kind=dp) :: pref, preVal, rfVal, myPot
1418	>	real(kind=dp) :: dudx, dudy, dudz, dudr
1419	>
1420	>	if (.not.summationMethodChecked) then
1421	>	call checkSummationMethod()
1422	>	endif
1423	>
1424	>	dudx = 0.0d0
1425	>	dudy = 0.0d0
1426	>	dudz = 0.0d0
1427	>
1428	>	riji = 1.0d0/rij
1429	>
1430	>	xhat = d(1) * riji
1431	>	yhat = d(2) * riji
1432	>	zhat = d(3) * riji
1433	>
1434	>	! this is a local only array, so we use the local atom type id's:
1435	>	atid1 = atid(atom1)
1436	>	atid2 = atid(atom2)
1437	>	i_is_Charge = ElectrostaticMap(atid1)%is_Charge
1438	>	j_is_Charge = ElectrostaticMap(atid2)%is_Charge
1439	>	i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
1440	>	j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole
1441	>
1442	>	if (i_is_Charge.and.j_is_Charge) then
1443	>	q_i = ElectrostaticMap(atid1)%charge
1444	>	q_j = ElectrostaticMap(atid2)%charge
1445	>
1446	>	preVal = pre11 * q_i * q_j
1447	>	rfVal = preRF*rij*rij
1448	>	vterm = preVal * rfVal
1449	>
1450	>	myPot = myPot + sw*vterm
1451	>
1452	>	dudr  = sw*preVal * 2.0d0*rfVal*riji
1453	>
1454	>	dudx = dudx + dudr * xhat
1455	>	dudy = dudy + dudr * yhat
1456	>	dudz = dudz + dudr * zhat
1457	>
1458	>	elseif (i_is_Charge.and.j_is_Dipole) then
1459	>	q_i = ElectrostaticMap(atid1)%charge
1460	>	mu_j = ElectrostaticMap(atid2)%dipole_moment
1461	>	uz_j(1) = eFrame(3,atom2)
1462	>	uz_j(2) = eFrame(6,atom2)
1463	>	uz_j(3) = eFrame(9,atom2)
1464	>	ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
1465	>
1466	>	ri2 = riji * riji
1467	>	ri3 = ri2 * riji
1468	>
1469	>	pref = pre12 * q_i * mu_j
1470	>	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
1471	>	myPot = myPot + sw*vterm
1472	>
1473	>	dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1474	>	- preRF2*uz_j(1) )
1475	>	dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1476	>	- preRF2*uz_j(2) )
1477	>	dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1478	>	- preRF2*uz_j(3) )
1479	>
1480	>	duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
1481	>	duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij )
1482	>	duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij )
1483	>
1484	>	elseif (i_is_Dipole.and.j_is_Charge) then
1485	>	mu_i = ElectrostaticMap(atid1)%dipole_moment
1486	>	q_j = ElectrostaticMap(atid2)%charge
1487	>	uz_i(1) = eFrame(3,atom1)
1488	>	uz_i(2) = eFrame(6,atom1)
1489	>	uz_i(3) = eFrame(9,atom1)
1490	>	ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
1491	>
1492	>	ri2 = riji * riji
1493	>	ri3 = ri2 * riji
1494	>
1495	>	pref = pre12 * q_j * mu_i
1496	>	vterm = pref * ct_i * ( ri2 - preRF2*rij )
1497	>	myPot = myPot + sw*vterm
1498	>
1499	>	dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1500	>	- preRF2*uz_i(1) )
1501	>	dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1502	>	- preRF2*uz_i(2) )
1503	>	dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1504	>	- preRF2*uz_i(3) )
1505	>
1506	>	duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )
1507	>	duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij )
1508	>	duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij )
1509	>
1510	>	endif
1511	>
1512	>
1513	>	! accumulate the forces and torques resulting from the self term
1514	>	f(1,atom1) = f(1,atom1) + dudx
1515	>	f(2,atom1) = f(2,atom1) + dudy
1516	>	f(3,atom1) = f(3,atom1) + dudz
1517	>
1518	>	f(1,atom2) = f(1,atom2) - dudx
1519	>	f(2,atom2) = f(2,atom2) - dudy
1520	>	f(3,atom2) = f(3,atom2) - dudz
1521	>
1522	>	if (i_is_Dipole) then
1523	>	t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1524	>	t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1525	>	t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1526	>	elseif (j_is_Dipole) then
1527	>	t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1528	>	t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1529	>	t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1530	>	endif
1531	>
1532	>	return
1533	>	end subroutine rf_self_excludes
1534	>
1535		end module electrostatic_module

Diff Legend

–	Removed lines
+	Added lines
<	Changed lines
>	Changed lines