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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 2124 by gezelter, Tue Mar 15 14:20:50 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
#	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 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 76 | 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 83 | 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 92 | Line 138 | contains
138		type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap
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 137 | 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 165 | 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 256 | 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 287 | 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
453	<
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
#	Line 326 | Line 458 | contains
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
#	Line 335 | Line 468 | contains
468		real (kind=dp) :: cx2, cy2, cz2
469		real (kind=dp) :: ct_i, ct_j, ct_ij, a1
470		real (kind=dp) :: riji, ri, ri2, ri3, ri4
471	<	real (kind=dp) :: pref, vterm, epot, dudr
471	>	real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
472		real (kind=dp) :: xhat, yhat, zhat
473		real (kind=dp) :: dudx, dudy, dudz
341	–	real (kind=dp) :: drdxj, drdyj, drdzj
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
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 354 | 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	<
503	>
504		xhat = d(1) * riji
505		yhat = d(2) * riji
506		zhat = d(3) * riji
507
365	–	drdxj = xhat
366	–	drdyj = yhat
367	–	drdzj = zhat
368	–
508		!! logicals
370	–
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
#	Line 398 | Line 538 | contains
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
#	Line 431 | Line 571 | contains
571		cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
572		endif
573
434	–
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
#	Line 447 | Line 586 | contains
586		uz_j(2) = eFrame(6,atom2)
587		uz_j(3) = eFrame(9,atom2)
588		#endif
589	<	ct_j = uz_j(1)*drdxj + uz_j(2)*drdyj + uz_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
#	Line 483 | Line 622 | contains
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	<
625	>
626		epot = 0.0_dp
627		dudx = 0.0_dp
628		dudy = 0.0_dp
#	Line 500 | Line 639 | contains
639		if (i_is_Charge) then
640
641		if (j_is_Charge) then
503	–
504	–	vterm = pre11 * q_i * q_j * riji
505	–	vpair = vpair + vterm
506	–	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	<
649	<	endif
650	<
651	<	if (j_is_Dipole) then
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	<	if (j_is_SplitDipole) then
656	<	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
657	<	ri = 1.0_dp / BigR
658	<	scale = rij * ri
659	<	else
660	<	ri = riji
661	<	scale = 1.0_dp
662	<	endif
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	<	ri2 = ri * ri
673	<	ri3 = ri2 * ri
674	<	sc2 = scale * scale
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	<	pref = pre12 * q_i * mu_j
678	<	vterm = pref * ct_j * ri2 * scale
679	<	vpair = vpair + vterm
680	<	epot = epot + sw * vterm
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	<	!! this has a + sign in the () because the rij vector is
684	<	!! r_j - r_i and the charge-dipole potential takes the origin
685	<	!! as the point dipole, which is atom j in this case.
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	<	dudx = dudx + pref * sw * ri3 * ( uz_j(1) + 3.0d0*ct_j*xhat*sc2)
701	<	dudy = dudy + pref * sw * ri3 * ( uz_j(2) + 3.0d0*ct_j*yhat*sc2)
702	<	dudz = dudz + pref * sw * ri3 * ( uz_j(3) + 3.0d0*ct_j*zhat*sc2)
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	<	duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale
715	<	duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale
716	<	duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale
717	<
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	+
731	+	pref = pre12 * q_i * mu_j
732	+
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	+	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
815	+
816		if (j_is_Quadrupole) then
817		ri2 = riji * riji
818		ri3 = ri2 * riji
#	Line 555 | Line 821 | contains
821		cy2 = cy_j * cy_j
822		cz2 = cz_j * cz_j
823
824	<	pref = pre14 * q_i / 6.0_dp
825	<	vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
826	<	qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
827	<	qzz_j * (3.0_dp*cz2 - 1.0_dp))
828	<	vpair = vpair + vterm
829	<	epot = epot + sw * vterm
830	<
831	<	dudx = dudx - 5.0_dp*sw*vterm*riji*xhat - pref * sw * ri4 * ( &
832	<	qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
833	<	qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
834	<	qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
835	<	dudy = dudy - 5.0_dp*sw*vterm*riji*yhat - pref * sw * ri4 * ( &
836	<	qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
837	<	qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
838	<	qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
839	<	dudz = dudz - 5.0_dp*sw*vterm*riji*zhat - pref * sw * ri4 * ( &
840	<	qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
841	<	qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
842	<	qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
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	<	dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat)
579	<	dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat)
580	<	dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat)
581	<
582	<	duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat)
583	<	duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat)
584	<	duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat)
585	<
586	<	duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat)
587	<	duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat)
588	<	duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat)
914	>	!!$          endif
915		endif
590	–
916		endif
917	<
917	>
918		if (i_is_Dipole) then
594	–
595	–	if (j_is_Charge) then
919
920	<	if (i_is_SplitDipole) then
921	<	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
599	<	ri = 1.0_dp / BigR
600	<	scale = rij * ri
601	<	else
602	<	ri = riji
603	<	scale = 1.0_dp
604	<	endif
605	<
606	<	ri2 = ri * ri
607	<	ri3 = ri2 * ri
608	<	sc2 = scale * scale
609	<
920	>	if (j_is_Charge) then
921	>
922		pref = pre12 * q_j * mu_i
923	<	vterm = pref * ct_i * ri2 * scale
924	<	vpair = vpair + vterm
925	<	epot = epot + sw * vterm
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	<	dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
950	<	dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
951	<	dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
952	<
953	<	duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale
954	<	duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale
955	<	duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale
956	<	endif
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
624	–	if (j_is_Dipole) then
625	–
626	–	if (i_is_SplitDipole) then
627	–	if (j_is_SplitDipole) then
628	–	BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
629	–	else
630	–	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
631	–	endif
632	–	ri = 1.0_dp / BigR
633	–	scale = rij * ri
965		else
966	<	if (j_is_SplitDipole) then
967	<	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
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
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 = 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	<	ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(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	<	ri2 = ri * ri
1065	<	ri3 = ri2 * ri
1066	<	ri4 = ri2 * ri2
650	<	sc2 = scale * scale
1064	>	ri2 = riji * riji
1065	>	ri3 = ri2 * riji
1066	>	ri4 = ri2 * ri2
1067
1068	<	pref = pre22 * mu_i * mu_j
1069	<	vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
1070	<	vpair = vpair + vterm
1071	<	epot = epot + sw * vterm
1072	<
1073	<	a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
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	<	dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1098	<	dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1099	<	dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1100	<
1101	<	duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
1102	<	duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
1103	<	duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
1104	<
1105	<	duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1106	<	duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
1107	<	duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
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
671	–
1153		endif
1154
1155		if (i_is_Quadrupole) then
1156		if (j_is_Charge) then
1157	<
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	<	pref = pre14 * q_j / 6.0_dp
1166	<	vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1167	<	qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1168	<	qzz_i * (3.0_dp*cz2 - 1.0_dp))
1169	<	vpair = vpair + vterm
1170	<	epot = epot + sw * vterm
1171	<
1172	<	dudx = dudx - 5.0_dp*sw*vterm*riji*xhat - pref * sw * ri4 * ( &
1173	<	qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1174	<	qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1175	<	qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1176	<	dudy = dudy - 5.0_dp*sw*vterm*riji*yhat - pref * sw * ri4 * ( &
1177	<	qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1178	<	qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1179	<	qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1180	<	dudz = dudz - 5.0_dp*sw*vterm*riji*zhat - pref * sw * ri4 * ( &
1181	<	qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1182	<	qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1183	<	qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1184	<
1185	<	dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat)
1186	<	dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat)
1187	<	dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat)
1188	<
1189	<	duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat)
1190	<	duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat)
1191	<	duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat)
1192	<
1193	<	duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat)
1194	<	duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat)
1195	<	duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat)
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	<
1255	<
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) - 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)
#	Line 768 | Line 1305 | contains
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) - 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)
#	Line 804 | Line 1341 | contains
1341		endif
1342
1343		#endif
1344	<
1344	>
1345		#ifdef IS_MPI
1346		id1 = AtomRowToGlobal(atom1)
1347		id2 = AtomColToGlobal(atom2)
#	Line 814 | 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 823 | Line 1360 | contains
1360
1361		return
1362		end subroutine doElectrostaticPair
1363	<
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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