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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 2118 by gezelter, Fri Mar 11 15:53:18 2005 UTC vs.
Revision 2724 by chrisfen, Fri Apr 21 03:19:52 2006 UTC

#	Line 40 | Line 40 | module electrostatic_module
40		!!
41
42		module electrostatic_module
43	<
43	>
44		use force_globals
45		use definitions
46		use atype_module
47		use vector_class
48		use simulation
49		use status
50	+	use interpolation
51		#ifdef IS_MPI
52		use mpiSimulation
53		#endif
#	Line 54 | Line 55 | module electrostatic_module
55
56		PRIVATE
57
58	+
59	+	#define __FORTRAN90
60	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
61	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
62	+	#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h"
63	+
64	+
65		!! these prefactors convert the multipole interactions into kcal / mol
66		!! all were computed assuming distances are measured in angstroms
67		!! Charge-Charge, assuming charges are measured in electrons
68	<	real(kind=dp), parameter :: pre11 = 332.0637778_dp
68	>	real(kind=dp), parameter :: pre11 = 332.0637778d0
69		!! Charge-Dipole, assuming charges are measured in electrons, and
70		!! dipoles are measured in debyes
71	<	real(kind=dp), parameter :: pre12 = 69.13373_dp
71	>	real(kind=dp), parameter :: pre12 = 69.13373d0
72		!! Dipole-Dipole, assuming dipoles are measured in debyes
73	<	real(kind=dp), parameter :: pre22 = 14.39325_dp
73	>	real(kind=dp), parameter :: pre22 = 14.39325d0
74		!! Charge-Quadrupole, assuming charges are measured in electrons, and
75		!! quadrupoles are measured in 10^-26 esu cm^2
76		!! This unit is also known affectionately as an esu centi-barn.
77	<	real(kind=dp), parameter :: pre14 = 69.13373_dp
77	>	real(kind=dp), parameter :: pre14 = 69.13373d0
78
79	+	real(kind=dp), parameter :: zero = 0.0d0
80	+
81	+	!! number of points for electrostatic splines
82	+	integer, parameter :: np = 100
83	+
84	+	!! variables to handle different summation methods for long-range
85	+	!! electrostatics:
86	+	integer, save :: summationMethod = NONE
87	+	integer, save :: screeningMethod = UNDAMPED
88	+	logical, save :: summationMethodChecked = .false.
89	+	real(kind=DP), save :: defaultCutoff = 0.0_DP
90	+	real(kind=DP), save :: defaultCutoff2 = 0.0_DP
91	+	logical, save :: haveDefaultCutoff = .false.
92	+	real(kind=DP), save :: dampingAlpha = 0.0_DP
93	+	real(kind=DP), save :: alpha2 = 0.0_DP
94	+	logical, save :: haveDampingAlpha = .false.
95	+	real(kind=DP), save :: dielectric = 1.0_DP
96	+	logical, save :: haveDielectric = .false.
97	+	real(kind=DP), save :: constEXP = 0.0_DP
98	+	real(kind=dp), save :: rcuti = 0.0_DP
99	+	real(kind=dp), save :: rcuti2 = 0.0_DP
100	+	real(kind=dp), save :: rcuti3 = 0.0_DP
101	+	real(kind=dp), save :: rcuti4 = 0.0_DP
102	+	real(kind=dp), save :: alphaPi = 0.0_DP
103	+	real(kind=dp), save :: invRootPi = 0.0_DP
104	+	real(kind=dp), save :: rrf = 1.0_DP
105	+	real(kind=dp), save :: rt = 1.0_DP
106	+	real(kind=dp), save :: rrfsq = 1.0_DP
107	+	real(kind=dp), save :: preRF = 0.0_DP
108	+	real(kind=dp), save :: preRF2 = 0.0_DP
109	+	real(kind=dp), save :: f0 = 1.0_DP
110	+	real(kind=dp), save :: f1 = 1.0_DP
111	+	real(kind=dp), save :: f2 = 0.0_DP
112	+	real(kind=dp), save :: f3 = 0.0_DP
113	+	real(kind=dp), save :: f4 = 0.0_DP
114	+	real(kind=dp), save :: f0c = 1.0_DP
115	+	real(kind=dp), save :: f1c = 1.0_DP
116	+	real(kind=dp), save :: f2c = 0.0_DP
117	+	real(kind=dp), save :: f3c = 0.0_DP
118	+	real(kind=dp), save :: f4c = 0.0_DP
119	+	real(kind=dp), save :: df0 = 0.0_DP
120	+	type(cubicSpline), save :: f0spline
121	+	logical, save :: haveElectroSpline = .false.
122	+
123	+
124	+	#if defined(__IFC) || defined(__PGI)
125	+	! error function for ifc version > 7.
126	+	double precision, external :: derfc
127	+	#endif
128	+
129	+	public :: setElectrostaticSummationMethod
130	+	public :: setScreeningMethod
131	+	public :: setElectrostaticCutoffRadius
132	+	public :: setDampingAlpha
133	+	public :: setReactionFieldDielectric
134	+	public :: buildElectroSpline
135		public :: newElectrostaticType
136		public :: setCharge
137		public :: setDipoleMoment
#	Line 76 | Line 140 | module electrostatic_module
140		public :: doElectrostaticPair
141		public :: getCharge
142		public :: getDipoleMoment
143	+	public :: destroyElectrostaticTypes
144	+	public :: self_self
145	+	public :: rf_self_excludes
146
147	+
148		type :: Electrostatic
149		integer :: c_ident
150		logical :: is_Charge = .false.
151		logical :: is_Dipole = .false.
152		logical :: is_SplitDipole = .false.
153		logical :: is_Quadrupole = .false.
154	+	logical :: is_Tap = .false.
155		real(kind=DP) :: charge = 0.0_DP
156		real(kind=DP) :: dipole_moment = 0.0_DP
157		real(kind=DP) :: split_dipole_distance = 0.0_DP
#	Line 91 | Line 160 | contains
160
161		type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap
162
163	+	logical, save :: hasElectrostaticMap
164	+
165		contains
166
167	<	subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
168	<	is_SplitDipole, is_Quadrupole, status)
167	>	subroutine setElectrostaticSummationMethod(the_ESM)
168	>	integer, intent(in) :: the_ESM
169	>
170	>	if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then
171	>	call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method")
172	>	endif
173	>
174	>	summationMethod = the_ESM
175	>
176	>	end subroutine setElectrostaticSummationMethod
177	>
178	>	subroutine setScreeningMethod(the_SM)
179	>	integer, intent(in) :: the_SM
180	>	screeningMethod = the_SM
181	>	end subroutine setScreeningMethod
182	>
183	>	subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw)
184	>	real(kind=dp), intent(in) :: thisRcut
185	>	real(kind=dp), intent(in) :: thisRsw
186	>	defaultCutoff = thisRcut
187	>	defaultCutoff2 = defaultCutoff*defaultCutoff
188	>	rrf = defaultCutoff
189	>	rt = thisRsw
190	>	haveDefaultCutoff = .true.
191	>	end subroutine setElectrostaticCutoffRadius
192	>
193	>	subroutine setDampingAlpha(thisAlpha)
194	>	real(kind=dp), intent(in) :: thisAlpha
195	>	dampingAlpha = thisAlpha
196	>	alpha2 = dampingAlpha*dampingAlpha
197	>	haveDampingAlpha = .true.
198	>	end subroutine setDampingAlpha
199	>
200	>	subroutine setReactionFieldDielectric(thisDielectric)
201	>	real(kind=dp), intent(in) :: thisDielectric
202	>	dielectric = thisDielectric
203	>	haveDielectric = .true.
204	>	end subroutine setReactionFieldDielectric
205	>
206	>	subroutine buildElectroSpline()
207	>	real( kind = dp ), dimension(np) :: xvals, yvals
208	>	real( kind = dp ) :: dx, rmin, rval
209	>	integer :: i
210	>
211	>	rmin = 0.0d0
212	>
213	>	dx = (defaultCutoff-rmin) / dble(np-1)
214
215	+	do i = 1, np
216	+	rval = rmin + dble(i-1)*dx
217	+	xvals(i) = rval
218	+	yvals(i) = derfc(dampingAlpha*rval)
219	+	enddo
220	+
221	+	call newSpline(f0spline, xvals, yvals, .true.)
222	+
223	+	haveElectroSpline = .true.
224	+	end subroutine buildElectroSpline
225	+
226	+	subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
227	+	is_SplitDipole, is_Quadrupole, is_Tap, status)
228	+
229		integer, intent(in) :: c_ident
230		logical, intent(in) :: is_Charge
231		logical, intent(in) :: is_Dipole
232		logical, intent(in) :: is_SplitDipole
233		logical, intent(in) :: is_Quadrupole
234	+	logical, intent(in) :: is_Tap
235		integer, intent(out) :: status
236		integer :: nAtypes, myATID, i, j
237
238		status = 0
239		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
240	<
240	>
241		!! Be simple-minded and assume that we need an ElectrostaticMap that
242		!! is the same size as the total number of atom types
243
244		if (.not.allocated(ElectrostaticMap)) then
245	<
245	>
246		nAtypes = getSize(atypes)
247	<
247	>
248		if (nAtypes == 0) then
249		status = -1
250		return
251		end if
252	<
253	<	if (.not. allocated(ElectrostaticMap)) then
254	<	allocate(ElectrostaticMap(nAtypes))
124	<	endif
125	<
252	>
253	>	allocate(ElectrostaticMap(nAtypes))
254	>
255		end if
256
257		if (myATID .gt. size(ElectrostaticMap)) then
258		status = -1
259		return
260		endif
261	<
261	>
262		! set the values for ElectrostaticMap for this atom type:
263
264		ElectrostaticMap(myATID)%c_ident = c_ident
#	Line 137 | Line 266 | contains
266		ElectrostaticMap(myATID)%is_Dipole = is_Dipole
267		ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole
268		ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole
269	<
269	>	ElectrostaticMap(myATID)%is_Tap = is_Tap
270	>
271	>	hasElectrostaticMap = .true.
272	>
273		end subroutine newElectrostaticType
274
275		subroutine setCharge(c_ident, charge, status)
#	Line 149 | Line 281 | contains
281		status = 0
282		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
283
284	<	if (.not.allocated(ElectrostaticMap)) then
284	>	if (.not.hasElectrostaticMap) then
285		call handleError("electrostatic", "no ElectrostaticMap was present before first call of setCharge!")
286		status = -1
287		return
#	Line 165 | Line 297 | contains
297		call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!")
298		status = -1
299		return
300	<	endif
300	>	endif
301
302		ElectrostaticMap(myATID)%charge = charge
303		end subroutine setCharge
#	Line 179 | Line 311 | contains
311		status = 0
312		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
313
314	<	if (.not.allocated(ElectrostaticMap)) then
314	>	if (.not.hasElectrostaticMap) then
315		call handleError("electrostatic", "no ElectrostaticMap was present before first call of setDipoleMoment!")
316		status = -1
317		return
#	Line 209 | Line 341 | contains
341		status = 0
342		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
343
344	<	if (.not.allocated(ElectrostaticMap)) then
344	>	if (.not.hasElectrostaticMap) then
345		call handleError("electrostatic", "no ElectrostaticMap was present before first call of setSplitDipoleDistance!")
346		status = -1
347		return
#	Line 239 | Line 371 | contains
371		status = 0
372		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
373
374	<	if (.not.allocated(ElectrostaticMap)) then
374	>	if (.not.hasElectrostaticMap) then
375		call handleError("electrostatic", "no ElectrostaticMap was present before first call of setQuadrupoleMoments!")
376		status = -1
377		return
#	Line 256 | Line 388 | contains
388		status = -1
389		return
390		endif
391	<
391	>
392		do i = 1, 3
393	<	ElectrostaticMap(myATID)%quadrupole_moments(i) = &
394	<	quadrupole_moments(i)
395	<	enddo
393	>	ElectrostaticMap(myATID)%quadrupole_moments(i) = &
394	>	quadrupole_moments(i)
395	>	enddo
396
397		end subroutine setQuadrupoleMoments
398
399	<
399	>
400		function getCharge(atid) result (c)
401		integer, intent(in) :: atid
402		integer :: localError
403		real(kind=dp) :: c
404	<
405	<	if (.not.allocated(ElectrostaticMap)) then
404	>
405	>	if (.not.hasElectrostaticMap) then
406		call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!")
407		return
408		end if
409	<
409	>
410		if (.not.ElectrostaticMap(atid)%is_Charge) then
411		call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!")
412		return
413		endif
414	<
414	>
415		c = ElectrostaticMap(atid)%charge
416		end function getCharge
417
#	Line 287 | Line 419 | contains
419		integer, intent(in) :: atid
420		integer :: localError
421		real(kind=dp) :: dm
422	<
423	<	if (.not.allocated(ElectrostaticMap)) then
422	>
423	>	if (.not.hasElectrostaticMap) then
424		call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!")
425		return
426		end if
427	<
427	>
428		if (.not.ElectrostaticMap(atid)%is_Dipole) then
429		call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!")
430		return
431		endif
432	<
432	>
433		dm = ElectrostaticMap(atid)%dipole_moment
434		end function getDipoleMoment
435
436	<	subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
436	>	subroutine checkSummationMethod()
437	>
438	>	if (.not.haveDefaultCutoff) then
439	>	call handleError("checkSummationMethod", "no Default Cutoff set!")
440	>	endif
441	>
442	>	rcuti = 1.0d0 / defaultCutoff
443	>	rcuti2 = rcuti*rcuti
444	>	rcuti3 = rcuti2*rcuti
445	>	rcuti4 = rcuti2*rcuti2
446	>
447	>	if (screeningMethod .eq. DAMPED) then
448	>	if (.not.haveDampingAlpha) then
449	>	call handleError("checkSummationMethod", "no Damping Alpha set!")
450	>	endif
451	>
452	>	if (.not.haveDefaultCutoff) then
453	>	call handleError("checkSummationMethod", "no Default Cutoff set!")
454	>	endif
455	>
456	>	constEXP = exp(-alpha2*defaultCutoff2)
457	>	invRootPi = 0.56418958354775628695d0
458	>	alphaPi = 2.0d0*dampingAlpha*invRootPi
459	>	f0c = derfc(dampingAlpha*defaultCutoff)
460	>	f1c = alphaPi*defaultCutoff*constEXP + f0c
461	>	f2c = alphaPi*2.0d0*alpha2*constEXP
462	>	f3c = alphaPi*2.0d0*alpha2*constEXP*defaultCutoff2*defaultCutoff
463	>	endif
464	>
465	>	if (summationMethod .eq. REACTION_FIELD) then
466	>	if (haveDielectric) then
467	>	defaultCutoff2 = defaultCutoff*defaultCutoff
468	>	preRF = (dielectric-1.0d0) / &
469	>	((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff)
470	>	preRF2 = 2.0d0*preRF
471	>	else
472	>	call handleError("checkSummationMethod", "Dielectric not set")
473	>	endif
474	>
475	>	endif
476	>
477	>	if (.not.haveElectroSpline) then
478	>	call buildElectroSpline()
479	>	end if
480	>
481	>	summationMethodChecked = .true.
482	>	end subroutine checkSummationMethod
483	>
484	>
485	>	subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, &
486		vpair, fpair, pot, eFrame, f, t, do_pot)
487	<
487	>
488		logical, intent(in) :: do_pot
489	<
489	>
490		integer, intent(in) :: atom1, atom2
491		integer :: localError
492
493	<	real(kind=dp), intent(in) :: rij, r2, sw
493	>	real(kind=dp), intent(in) :: rij, r2, sw, rcut
494		real(kind=dp), intent(in), dimension(3) :: d
495		real(kind=dp), intent(inout) :: vpair
496	<	real(kind=dp), intent(inout), dimension(3) :: fpair
496	>	real(kind=dp), intent(inout), dimension(3) :: fpair
497
498		real( kind = dp ) :: pot
499		real( kind = dp ), dimension(9,nLocal) :: eFrame
500		real( kind = dp ), dimension(3,nLocal) :: f
501	+	real( kind = dp ), dimension(3,nLocal) :: felec
502		real( kind = dp ), dimension(3,nLocal) :: t
321	–
322	–	real (kind = dp), dimension(3) :: ul_i
323	–	real (kind = dp), dimension(3) :: ul_j
503
504	+	real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
505	+	real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j
506	+	real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i
507	+	real (kind = dp), dimension(3) :: dudux_j, duduy_j, duduz_j
508	+
509		logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole
510		logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole
511	+	logical :: i_is_Tap, j_is_Tap
512		integer :: me1, me2, id1, id2
513		real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j
514	<	real (kind=dp) :: ct_i, ct_j, ct_ij, a1
514	>	real (kind=dp) :: qxx_i, qyy_i, qzz_i
515	>	real (kind=dp) :: qxx_j, qyy_j, qzz_j
516	>	real (kind=dp) :: cx_i, cy_i, cz_i
517	>	real (kind=dp) :: cx_j, cy_j, cz_j
518	>	real (kind=dp) :: cx2, cy2, cz2
519	>	real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1
520		real (kind=dp) :: riji, ri, ri2, ri3, ri4
521	<	real (kind=dp) :: pref, vterm, epot, dudr
521	>	real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
522		real (kind=dp) :: xhat, yhat, zhat
523		real (kind=dp) :: dudx, dudy, dudz
334	–	real (kind=dp) :: drdxj, drdyj, drdzj
335	–	real (kind=dp) :: duduix, duduiy, duduiz, dudujx, dudujy, dudujz
524		real (kind=dp) :: scale, sc2, bigR
525	+	real (kind=dp) :: varEXP
526	+	real (kind=dp) :: pot_term
527	+	real (kind=dp) :: preVal, rfVal
528	+	real (kind=dp) :: f13, f134
529
530	<	if (.not.allocated(ElectrostaticMap)) then
531	<	call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
532	<	return
341	<	end if
530	>	if (.not.summationMethodChecked) then
531	>	call checkSummationMethod()
532	>	endif
533
534		#ifdef IS_MPI
535		me1 = atid_Row(atom1)
#	Line 351 | Line 542 | contains
542		!! some variables we'll need independent of electrostatic type:
543
544		riji = 1.0d0 / rij
545	<
545	>
546		xhat = d(1) * riji
547		yhat = d(2) * riji
548		zhat = d(3) * riji
549
359	–	drdxj = xhat
360	–	drdyj = yhat
361	–	drdzj = zhat
362	–
550		!! logicals
364	–
551		i_is_Charge = ElectrostaticMap(me1)%is_Charge
552		i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
553		i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole
554		i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole
555	+	i_is_Tap = ElectrostaticMap(me1)%is_Tap
556
557		j_is_Charge = ElectrostaticMap(me2)%is_Charge
558		j_is_Dipole = ElectrostaticMap(me2)%is_Dipole
559		j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole
560		j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole
561	+	j_is_Tap = ElectrostaticMap(me2)%is_Tap
562
563		if (i_is_Charge) then
564		q_i = ElectrostaticMap(me1)%charge
565		endif
566	<
566	>
567		if (i_is_Dipole) then
568		mu_i = ElectrostaticMap(me1)%dipole_moment
569		#ifdef IS_MPI
570	<	ul_i(1) = eFrame_Row(3,atom1)
571	<	ul_i(2) = eFrame_Row(6,atom1)
572	<	ul_i(3) = eFrame_Row(9,atom1)
570	>	uz_i(1) = eFrame_Row(3,atom1)
571	>	uz_i(2) = eFrame_Row(6,atom1)
572	>	uz_i(3) = eFrame_Row(9,atom1)
573		#else
574	<	ul_i(1) = eFrame(3,atom1)
575	<	ul_i(2) = eFrame(6,atom1)
576	<	ul_i(3) = eFrame(9,atom1)
574	>	uz_i(1) = eFrame(3,atom1)
575	>	uz_i(2) = eFrame(6,atom1)
576	>	uz_i(3) = eFrame(9,atom1)
577		#endif
578	<	ct_i = ul_i(1)*drdxj + ul_i(2)*drdyj + ul_i(3)*drdzj
578	>	ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
579
580		if (i_is_SplitDipole) then
581		d_i = ElectrostaticMap(me1)%split_dipole_distance
582		endif
583	<
583	>	duduz_i = zero
584	>	endif
585	>
586	>	if (i_is_Quadrupole) then
587	>	qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1)
588	>	qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2)
589	>	qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3)
590	>	#ifdef IS_MPI
591	>	ux_i(1) = eFrame_Row(1,atom1)
592	>	ux_i(2) = eFrame_Row(4,atom1)
593	>	ux_i(3) = eFrame_Row(7,atom1)
594	>	uy_i(1) = eFrame_Row(2,atom1)
595	>	uy_i(2) = eFrame_Row(5,atom1)
596	>	uy_i(3) = eFrame_Row(8,atom1)
597	>	uz_i(1) = eFrame_Row(3,atom1)
598	>	uz_i(2) = eFrame_Row(6,atom1)
599	>	uz_i(3) = eFrame_Row(9,atom1)
600	>	#else
601	>	ux_i(1) = eFrame(1,atom1)
602	>	ux_i(2) = eFrame(4,atom1)
603	>	ux_i(3) = eFrame(7,atom1)
604	>	uy_i(1) = eFrame(2,atom1)
605	>	uy_i(2) = eFrame(5,atom1)
606	>	uy_i(3) = eFrame(8,atom1)
607	>	uz_i(1) = eFrame(3,atom1)
608	>	uz_i(2) = eFrame(6,atom1)
609	>	uz_i(3) = eFrame(9,atom1)
610	>	#endif
611	>	cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat
612	>	cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat
613	>	cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
614	>	dudux_i = zero
615	>	duduy_i = zero
616	>	duduz_i = zero
617		endif
618
619		if (j_is_Charge) then
620		q_j = ElectrostaticMap(me2)%charge
621		endif
622	<
622	>
623		if (j_is_Dipole) then
624		mu_j = ElectrostaticMap(me2)%dipole_moment
625		#ifdef IS_MPI
626	<	ul_j(1) = eFrame_Col(3,atom2)
627	<	ul_j(2) = eFrame_Col(6,atom2)
628	<	ul_j(3) = eFrame_Col(9,atom2)
626	>	uz_j(1) = eFrame_Col(3,atom2)
627	>	uz_j(2) = eFrame_Col(6,atom2)
628	>	uz_j(3) = eFrame_Col(9,atom2)
629		#else
630	<	ul_j(1) = eFrame(3,atom2)
631	<	ul_j(2) = eFrame(6,atom2)
632	<	ul_j(3) = eFrame(9,atom2)
630	>	uz_j(1) = eFrame(3,atom2)
631	>	uz_j(2) = eFrame(6,atom2)
632	>	uz_j(3) = eFrame(9,atom2)
633		#endif
634	<	ct_j = ul_j(1)*drdxj + ul_j(2)*drdyj + ul_j(3)*drdzj
634	>	ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
635
636		if (j_is_SplitDipole) then
637		d_j = ElectrostaticMap(me2)%split_dipole_distance
638		endif
639	+	duduz_j = zero
640		endif
641
642	<	epot = 0.0_dp
643	<	dudx = 0.0_dp
644	<	dudy = 0.0_dp
645	<	dudz = 0.0_dp
642	>	if (j_is_Quadrupole) then
643	>	qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1)
644	>	qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2)
645	>	qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3)
646	>	#ifdef IS_MPI
647	>	ux_j(1) = eFrame_Col(1,atom2)
648	>	ux_j(2) = eFrame_Col(4,atom2)
649	>	ux_j(3) = eFrame_Col(7,atom2)
650	>	uy_j(1) = eFrame_Col(2,atom2)
651	>	uy_j(2) = eFrame_Col(5,atom2)
652	>	uy_j(3) = eFrame_Col(8,atom2)
653	>	uz_j(1) = eFrame_Col(3,atom2)
654	>	uz_j(2) = eFrame_Col(6,atom2)
655	>	uz_j(3) = eFrame_Col(9,atom2)
656	>	#else
657	>	ux_j(1) = eFrame(1,atom2)
658	>	ux_j(2) = eFrame(4,atom2)
659	>	ux_j(3) = eFrame(7,atom2)
660	>	uy_j(1) = eFrame(2,atom2)
661	>	uy_j(2) = eFrame(5,atom2)
662	>	uy_j(3) = eFrame(8,atom2)
663	>	uz_j(1) = eFrame(3,atom2)
664	>	uz_j(2) = eFrame(6,atom2)
665	>	uz_j(3) = eFrame(9,atom2)
666	>	#endif
667	>	cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat
668	>	cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
669	>	cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
670	>	dudux_j = zero
671	>	duduy_j = zero
672	>	duduz_j = zero
673	>	endif
674	>
675	>	epot = zero
676	>	dudx = zero
677	>	dudy = zero
678	>	dudz = zero
679
425	–	duduix = 0.0_dp
426	–	duduiy = 0.0_dp
427	–	duduiz = 0.0_dp
428	–
429	–	dudujx = 0.0_dp
430	–	dudujy = 0.0_dp
431	–	dudujz = 0.0_dp
432	–
680		if (i_is_Charge) then
681
682		if (j_is_Charge) then
683	<
684	<	vterm = pre11 * q_i * q_j * riji
685	<	vpair = vpair + vterm
686	<	epot = epot + sw*vterm
687	<
688	<	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
683	>	if (screeningMethod .eq. DAMPED) then
684	>	call lookupUniformSpline1d(f0spline, rij, f0, df0)
685	>	f1 = -rij * df0 + f0
686	>	!!$             f0 = derfc(dampingAlpha*rij)
687	>	!!$             varEXP = exp(-alpha2*rij*rij)
688	>	!!$             f1 = alphaPi*rij*varEXP + f0
689		endif
690
691	<	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
691	>	preVal = pre11 * q_i * q_j
692
693	<	!! this has a + sign in the () because the rij vector is
694	<	!! r_j - r_i and the charge-dipole potential takes the origin
695	<	!! as the point dipole, which is atom j in this case.
696	<
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
693	>	if (summationMethod .eq. SHIFTED_POTENTIAL) then
694	>	vterm = preVal * (riji*f0 - rcuti*f0c)
695	>
696	>	dudr  = -sw * preVal * riji * riji * f1
697
698	<	if (i_is_Dipole) then
699	<
700	<	if (j_is_Charge) then
701	<
702	<	if (i_is_SplitDipole) then
703	<	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
704	<	ri = 1.0_dp / BigR
705	<	scale = rij * ri
698	>	elseif (summationMethod .eq. SHIFTED_FORCE) then
699	>	vterm = preVal * ( riji*f0 - rcuti*f0c + &
700	>	f1c*rcuti2*(rij-defaultCutoff) )
701	>
702	>	dudr  = -sw*preVal * (riji*riji*f1 - rcuti2*f1c)
703	>
704	>	elseif (summationMethod .eq. REACTION_FIELD) then
705	>	rfVal = preRF*rij*rij
706	>	vterm = preVal * ( riji + rfVal )
707	>
708	>	dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
709	>
710		else
711	<	ri = riji
712	<	scale = 1.0_dp
711	>	vterm = preVal * riji*f0
712	>
713	>	dudr  = - sw * preVal * riji*riji*f1
714	>
715		endif
716
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
717		vpair = vpair + vterm
718	<	epot = epot + sw * vterm
718	>	epot = epot + sw*vterm
719
720	<	dudx = dudx + pref * sw * ri3 * ( ul_i(1) - 3.0d0 * ct_i * xhat*sc2)
721	<	dudy = dudy + pref * sw * ri3 * ( ul_i(2) - 3.0d0 * ct_i * yhat*sc2)
722	<	dudz = dudz + pref * sw * ri3 * ( ul_i(3) - 3.0d0 * ct_i * zhat*sc2)
720	>	dudx = dudx + dudr * xhat
721	>	dudy = dudy + dudr * yhat
722	>	dudz = dudz + dudr * zhat
723
511	–	duduix = duduix + pref * sw * ri2 * xhat * scale
512	–	duduiy = duduiy + pref * sw * ri2 * yhat * scale
513	–	duduiz = duduiz + pref * sw * ri2 * zhat * scale
724		endif
725
726		if (j_is_Dipole) then
727	+	if (screeningMethod .eq. DAMPED) then
728	+	call lookupUniformSpline1d(f0spline, rij, f0, df0)
729	+	f1 = -rij * df0 + f0
730	+	f3 = -2.0d0*alpha2*df0*rij*rij*rij
731	+	!!$             f0 = derfc(dampingAlpha*rij)
732	+	!!$             varEXP = exp(-alpha2*rij*rij)
733	+	!!$             f1 = alphaPi*rij*varEXP + f0
734	+	!!$             f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij
735	+	endif
736
737	<	if (i_is_SplitDipole) then
738	<	if (j_is_SplitDipole) then
739	<	BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
740	<	else
741	<	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
742	<	endif
743	<	ri = 1.0_dp / BigR
744	<	scale = rij * ri
737	>	pref = pre12 * q_i * mu_j
738	>
739	>	if (summationMethod .eq. REACTION_FIELD) then
740	>	ri2 = riji * riji
741	>	ri3 = ri2 * riji
742	>
743	>	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
744	>	vpair = vpair + vterm
745	>	epot = epot + sw*vterm
746	>
747	>	!! this has a + sign in the () because the rij vector is
748	>	!! r_j - r_i and the charge-dipole potential takes the origin
749	>	!! as the point dipole, which is atom j in this case.
750	>
751	>	dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - &
752	>	preRF2*uz_j(1) )
753	>	dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - &
754	>	preRF2*uz_j(2) )
755	>	dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - &
756	>	preRF2*uz_j(3) )
757	>	duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij )
758	>	duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij )
759	>	duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij )
760	>
761		else
762		if (j_is_SplitDipole) then
763	<	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
764	<	ri = 1.0_dp / BigR
765	<	scale = rij * ri
766	<	else
763	>	BigR = sqrt(r2 + 0.25d0 * d_j * d_j)
764	>	ri = 1.0d0 / BigR
765	>	scale = rij * ri
766	>	else
767		ri = riji
768	<	scale = 1.0_dp
768	>	scale = 1.0d0
769		endif
770	+
771	+	ri2 = ri * ri
772	+	ri3 = ri2 * ri
773	+	sc2 = scale * scale
774	+
775	+	pot_term =  ri2 * scale * f1
776	+	vterm = - pref * ct_j * pot_term
777	+	vpair = vpair + vterm
778	+	epot = epot + sw*vterm
779	+
780	+	!! this has a + sign in the () because the rij vector is
781	+	!! r_j - r_i and the charge-dipole potential takes the origin
782	+	!! as the point dipole, which is atom j in this case.
783	+
784	+	dudx = dudx - sw*pref * ri3 * ( uz_j(1)*f1 - &
785	+	ct_j*xhat*sc2*( 3.0d0*f1 + f3 ) )
786	+	dudy = dudy - sw*pref * ri3 * ( uz_j(2)*f1 - &
787	+	ct_j*yhat*sc2*( 3.0d0*f1 + f3 ) )
788	+	dudz = dudz - sw*pref * ri3 * ( uz_j(3)*f1 - &
789	+	ct_j*zhat*sc2*( 3.0d0*f1 + f3 ) )
790	+
791	+	duduz_j(1) = duduz_j(1) - sw*pref * pot_term * xhat
792	+	duduz_j(2) = duduz_j(2) - sw*pref * pot_term * yhat
793	+	duduz_j(3) = duduz_j(3) - sw*pref * pot_term * zhat
794	+
795		endif
796	+	endif
797
798	<	ct_ij = ul_i(1)*ul_j(1) + ul_i(2)*ul_j(2) + ul_i(3)*ul_j(3)
798	>	if (j_is_Quadrupole) then
799	>	if (screeningMethod .eq. DAMPED) then
800	>	call lookupUniformSpline1d(f0spline, rij, f0, df0)
801	>	!!$             f0 = derfc(dampingAlpha*rij)
802	>	!!$             varEXP = exp(-alpha2*rij*rij)
803	>	!!$             f1 = alphaPi*rij*varEXP + f0
804	>	!!$             f2 = alphaPi*2.0d0*alpha2*varEXP
805	>	f1 = -rij * df0 + f0
806	>	f2 = -2.0d0*alpha2*df0
807	>	f3 = f2*rij*rij*rij
808	>	f4 = 2.0d0*alpha2*f2*rij
809	>	endif
810
811	<	ri2 = ri * ri
812	<	ri3 = ri2 * ri
811	>	ri2 = riji * riji
812	>	ri3 = ri2 * riji
813		ri4 = ri2 * ri2
814	<	sc2 = scale * scale
814	>	cx2 = cx_j * cx_j
815	>	cy2 = cy_j * cy_j
816	>	cz2 = cz_j * cz_j
817
818	<	pref = pre22 * mu_i * mu_j
819	<	vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
818	>	pref =  pre14 * q_i / 3.0d0
819	>	pot_term = ri3*(qxx_j * (3.0d0*cx2 - 1.0d0) + &
820	>	qyy_j * (3.0d0*cy2 - 1.0d0) + &
821	>	qzz_j * (3.0d0*cz2 - 1.0d0))
822	>	vterm = pref * (pot_term*f1 + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f2)
823		vpair = vpair + vterm
824	<	epot = epot + sw * vterm
824	>	epot = epot + sw*vterm
825
826	<	a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
827	<
828	<	dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*ul_j(1)-ct_j*ul_i(1))
829	<	dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*ul_j(2)-ct_j*ul_i(2))
830	<	dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*ul_j(3)-ct_j*ul_i(3))
831	<
832	<	duduix = duduix + pref*sw*ri3*(ul_j(1) - 3.0d0*ct_j*xhat*sc2)
833	<	duduiy = duduiy + pref*sw*ri3*(ul_j(2) - 3.0d0*ct_j*yhat*sc2)
834	<	duduiz = duduiz + pref*sw*ri3*(ul_j(3) - 3.0d0*ct_j*zhat*sc2)
835	<
836	<	dudujx = dudujx + pref*sw*ri3*(ul_i(1) - 3.0d0*ct_i*xhat*sc2)
837	<	dudujy = dudujy + pref*sw*ri3*(ul_i(2) - 3.0d0*ct_i*yhat*sc2)
838	<	dudujz = dudujz + pref*sw*ri3*(ul_i(3) - 3.0d0*ct_i*zhat*sc2)
826	>	dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + &
827	>	sw*pref*ri4 * ( &
828	>	qxx_j*(2.0d0*cx_j*ux_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
829	>	qyy_j*(2.0d0*cy_j*uy_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
830	>	qzz_j*(2.0d0*cz_j*uz_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) ) &
831	>	+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
832	>	dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + &
833	>	sw*pref*ri4 * ( &
834	>	qxx_j*(2.0d0*cx_j*ux_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
835	>	qyy_j*(2.0d0*cy_j*uy_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
836	>	qzz_j*(2.0d0*cz_j*uz_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) ) &
837	>	+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
838	>	dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + &
839	>	sw*pref*ri4 * ( &
840	>	qxx_j*(2.0d0*cx_j*ux_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
841	>	qyy_j*(2.0d0*cy_j*uy_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
842	>	qzz_j*(2.0d0*cz_j*uz_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) ) &
843	>	+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
844	>
845	>	dudux_j(1) = dudux_j(1) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*xhat) &
846	>	* (3.0d0*f1 + f3) )
847	>	dudux_j(2) = dudux_j(2) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*yhat) &
848	>	* (3.0d0*f1 + f3) )
849	>	dudux_j(3) = dudux_j(3) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*zhat) &
850	>	* (3.0d0*f1 + f3) )
851	>
852	>	duduy_j(1) = duduy_j(1) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*xhat) &
853	>	* (3.0d0*f1 + f3) )
854	>	duduy_j(2) = duduy_j(2) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*yhat) &
855	>	* (3.0d0*f1 + f3) )
856	>	duduy_j(3) = duduy_j(3) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*zhat) &
857	>	* (3.0d0*f1 + f3) )
858	>
859	>	duduz_j(1) = duduz_j(1) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*xhat) &
860	>	* (3.0d0*f1 + f3) )
861	>	duduz_j(2) = duduz_j(2) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*yhat) &
862	>	* (3.0d0*f1 + f3) )
863	>	duduz_j(3) = duduz_j(3) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*zhat) &
864	>	* (3.0d0*f1 + f3) )
865	>
866		endif
563	–
867		endif
868
869	+	if (i_is_Dipole) then
870	+
871	+	if (j_is_Charge) then
872	+	if (screeningMethod .eq. DAMPED) then
873	+	call lookupUniformSpline1d(f0spline, rij, f0, df0)
874	+	f1 = -rij * df0 + f0
875	+	f3 = -2.0d0*alpha2*df0*rij*rij*rij
876	+	!!$             f0 = derfc(dampingAlpha*rij)
877	+	!!$             varEXP = exp(-alpha2*rij*rij)
878	+	!!$             f1 = alphaPi*rij*varEXP + f0
879	+	!!$             f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij
880	+	endif
881	+
882	+	pref = pre12 * q_j * mu_i
883	+
884	+	if (summationMethod .eq. SHIFTED_POTENTIAL) then
885	+	ri2 = riji * riji
886	+	ri3 = ri2 * riji
887	+
888	+	pot_term = ri2*f1 - rcuti2*f1c
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)*f1-ct_i*xhat*(3.0d0*f1+f3)) )
894	+	dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) )
895	+	dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) )
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	+	!! might need a -(f1c-f0c) or dct_i/dr in the derivative term...
906	+	pot_term = ri2*f1 - rcuti2*f1c + &
907	+	(2.0d0*rcuti3*f1c + f2c)*( rij - defaultCutoff )
908	+	vterm = pref * ct_i * pot_term
909	+	vpair = vpair + vterm
910	+	epot = epot + sw*vterm
911	+
912	+	dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) &
913	+	- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
914	+	dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) &
915	+	- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
916	+	dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) &
917	+	- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
918	+
919	+	duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
920	+	duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
921	+	duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
922	+
923	+	elseif (summationMethod .eq. REACTION_FIELD) then
924	+	ri2 = riji * riji
925	+	ri3 = ri2 * riji
926	+
927	+	vterm = pref * ct_i * ( ri2 - preRF2*rij )
928	+	vpair = vpair + vterm
929	+	epot = epot + sw*vterm
930	+
931	+	dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - &
932	+	preRF2*uz_i(1) )
933	+	dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - &
934	+	preRF2*uz_i(2) )
935	+	dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - &
936	+	preRF2*uz_i(3) )
937	+
938	+	duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij )
939	+	duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij )
940	+	duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij )
941	+
942	+	else
943	+	if (i_is_SplitDipole) then
944	+	BigR = sqrt(r2 + 0.25d0 * d_i * d_i)
945	+	ri = 1.0d0 / BigR
946	+	scale = rij * ri
947	+	else
948	+	ri = riji
949	+	scale = 1.0d0
950	+	endif
951	+
952	+	ri2 = ri * ri
953	+	ri3 = ri2 * ri
954	+	sc2 = scale * scale
955	+
956	+	pot_term = ri2 * f1 * scale
957	+	vterm = pref * ct_i * pot_term
958	+	vpair = vpair + vterm
959	+	epot = epot + sw*vterm
960	+
961	+	dudx = dudx + sw*pref * ri3 * ( uz_i(1)*f1 - &
962	+	ct_i*xhat*sc2*( 3.0d0*f1 + f3 ) )
963	+	dudy = dudy + sw*pref * ri3 * ( uz_i(2)*f1 - &
964	+	ct_i*yhat*sc2*( 3.0d0*f1 + f3 ) )
965	+	dudz = dudz + sw*pref * ri3 * ( uz_i(3)*f1 - &
966	+	ct_i*zhat*sc2*( 3.0d0*f1 + f3 ) )
967	+
968	+	duduz_i(1) = duduz_i(1) + sw*pref * pot_term * xhat
969	+	duduz_i(2) = duduz_i(2) + sw*pref * pot_term * yhat
970	+	duduz_i(3) = duduz_i(3) + sw*pref * pot_term * zhat
971	+	endif
972	+	endif
973	+
974	+	if (j_is_Dipole) then
975	+	if (screeningMethod .eq. DAMPED) then
976	+	call lookupUniformSpline1d(f0spline, rij, f0, df0)
977	+	!!$             f0 = derfc(dampingAlpha*rij)
978	+	!!$             varEXP = exp(-alpha2*rij*rij)
979	+	!!$             f1 = alphaPi*rij*varEXP + f0
980	+	!!$             f2 = alphaPi*2.0d0*alpha2*varEXP
981	+	f1 = -rij * df0 + f0
982	+	f2 = -2.0d0*alpha2*df0
983	+	f3 = f2*rij*rij*rij
984	+	f4 = 2.0d0*alpha2*f3*rij*rij
985	+	endif
986	+
987	+	ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
988	+
989	+	ri2 = riji * riji
990	+	ri3 = ri2 * riji
991	+	ri4 = ri2 * ri2
992	+
993	+	pref = pre22 * mu_i * mu_j
994	+
995	+	if (summationMethod .eq. REACTION_FIELD) then
996	+	vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - &
997	+	preRF2*ct_ij )
998	+	vpair = vpair + vterm
999	+	epot = epot + sw*vterm
1000	+
1001	+	a1 = 5.0d0 * ct_i * ct_j - ct_ij
1002	+
1003	+	dudx = dudx + sw*pref*3.0d0*ri4 &
1004	+	* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1005	+	dudy = dudy + sw*pref*3.0d0*ri4 &
1006	+	* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1007	+	dudz = dudz + sw*pref*3.0d0*ri4 &
1008	+	* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1009	+
1010	+	duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1011	+	- preRF2*uz_j(1))
1012	+	duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1013	+	- preRF2*uz_j(2))
1014	+	duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1015	+	- preRF2*uz_j(3))
1016	+	duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1017	+	- preRF2*uz_i(1))
1018	+	duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1019	+	- preRF2*uz_i(2))
1020	+	duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1021	+	- preRF2*uz_i(3))
1022	+
1023	+	else
1024	+	if (i_is_SplitDipole) then
1025	+	if (j_is_SplitDipole) then
1026	+	BigR = sqrt(r2 + 0.25d0 * d_i * d_i + 0.25d0 * d_j * d_j)
1027	+	else
1028	+	BigR = sqrt(r2 + 0.25d0 * d_i * d_i)
1029	+	endif
1030	+	ri = 1.0d0 / BigR
1031	+	scale = rij * ri
1032	+	else
1033	+	if (j_is_SplitDipole) then
1034	+	BigR = sqrt(r2 + 0.25d0 * d_j * d_j)
1035	+	ri = 1.0d0 / BigR
1036	+	scale = rij * ri
1037	+	else
1038	+	ri = riji
1039	+	scale = 1.0d0
1040	+	endif
1041	+	endif
1042	+
1043	+	sc2 = scale * scale
1044	+
1045	+	pot_term = (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
1046	+	vterm = pref * ( ri3*pot_term*f1 + (ct_i * ct_j)*f2 )
1047	+	vpair = vpair + vterm
1048	+	epot = epot + sw*vterm
1049	+
1050	+	f13 = f1+f3
1051	+	f134 = f13 + f4
1052	+
1053	+	!!$             dudx = dudx + sw*pref * ( ri4*scale*( &
1054	+	!!$                  3.0d0*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))*f1 &
1055	+	!!$                  - pot_term*f3) &
1056	+	!!$                  + 2.0d0*ct_i*ct_j*xhat*(ct_i*uz_j(1)+ct_j*uz_i(1))*f3 &
1057	+	!!$                  + (ct_i * ct_j)*f4 )
1058	+	!!$             dudy = dudy + sw*pref * ( ri4*scale*( &
1059	+	!!$                  3.0d0*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))*f1 &
1060	+	!!$                  - pot_term*f3) &
1061	+	!!$                  + 2.0d0*ct_i*ct_j*yhat*(ct_i*uz_j(2)+ct_j*uz_i(2))*f3 &
1062	+	!!$                  + (ct_i * ct_j)*f4 )
1063	+	!!$             dudz = dudz + sw*pref * ( ri4*scale*( &
1064	+	!!$                  3.0d0*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))*f1 &
1065	+	!!$                  - pot_term*f3) &
1066	+	!!$                  + 2.0d0*ct_i*ct_j*zhat*(ct_i*uz_j(3)+ct_j*uz_i(3))*f3 &
1067	+	!!$                  + (ct_i * ct_j)*f4 )
1068	+
1069	+	dudx = dudx + sw*pref * ( ri4*scale*( &
1070	+	15.0d0*(ct_i * ct_j * sc2)*xhat*f134 - &
1071	+	3.0d0*(ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*f134) )
1072	+	dudy = dudy + sw*pref * ( ri4*scale*( &
1073	+	15.0d0*(ct_i * ct_j * sc2)*yhat*f134 - &
1074	+	3.0d0*(ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*f134) )
1075	+	dudz = dudz + sw*pref * ( ri4*scale*( &
1076	+	15.0d0*(ct_i * ct_j * sc2)*zhat*f134 - &
1077	+	3.0d0*(ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*f134) )
1078	+
1079	+	duduz_i(1) = duduz_i(1) + sw*pref * &
1080	+	( ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)*f1 + (ct_j*xhat)*f2 )
1081	+	duduz_i(2) = duduz_i(2) + sw*pref * &
1082	+	( ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)*f1 + (ct_j*yhat)*f2 )
1083	+	duduz_i(3) = duduz_i(3) + sw*pref * &
1084	+	( ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)*f1 + (ct_j*zhat)*f2 )
1085	+
1086	+	duduz_j(1) = duduz_j(1) + sw*pref * &
1087	+	( ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)*f1 + (ct_i*xhat)*f2 )
1088	+	duduz_j(2) = duduz_j(2) + sw*pref * &
1089	+	( ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)*f1 + (ct_i*yhat)*f2 )
1090	+	duduz_j(3) = duduz_j(3) + sw*pref * &
1091	+	( ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)*f1 + (ct_i*zhat)*f2 )
1092	+	endif
1093	+	endif
1094	+	endif
1095	+
1096	+	if (i_is_Quadrupole) then
1097	+	if (j_is_Charge) then
1098	+	if (screeningMethod .eq. DAMPED) then
1099	+	call lookupUniformSpline1d(f0spline, rij, f0, df0)
1100	+	!!$             f0 = derfc(dampingAlpha*rij)
1101	+	!!$             varEXP = exp(-alpha2*rij*rij)
1102	+	!!$             f1 = alphaPi*rij*varEXP + f0
1103	+	!!$             f2 = alphaPi*2.0d0*alpha2*varEXP
1104	+	f1 = -rij * df0 + f0
1105	+	f2 = -2.0d0*alpha2*df0
1106	+	f3 = f2*rij*rij*rij
1107	+	f4 = 2.0d0*alpha2*f2*rij
1108	+	endif
1109	+
1110	+	ri2 = riji * riji
1111	+	ri3 = ri2 * riji
1112	+	ri4 = ri2 * ri2
1113	+	cx2 = cx_i * cx_i
1114	+	cy2 = cy_i * cy_i
1115	+	cz2 = cz_i * cz_i
1116	+
1117	+	pref = pre14 * q_j / 3.0d0
1118	+	pot_term = ri3 * (qxx_i * (3.0d0*cx2 - 1.0d0) + &
1119	+	qyy_i * (3.0d0*cy2 - 1.0d0) + &
1120	+	qzz_i * (3.0d0*cz2 - 1.0d0))
1121	+	vterm = pref * (pot_term*f1 + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f2)
1122	+	vpair = vpair + vterm
1123	+	epot = epot + sw*vterm
1124	+
1125	+	dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + &
1126	+	sw*pref*ri4 * ( &
1127	+	qxx_i*(2.0d0*cx_i*ux_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
1128	+	qyy_i*(2.0d0*cy_i*uy_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
1129	+	qzz_i*(2.0d0*cz_i*uz_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) ) &
1130	+	+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1131	+	dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + &
1132	+	sw*pref*ri4 * ( &
1133	+	qxx_i*(2.0d0*cx_i*ux_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
1134	+	qyy_i*(2.0d0*cy_i*uy_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
1135	+	qzz_i*(2.0d0*cz_i*uz_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) ) &
1136	+	+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1137	+	dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + &
1138	+	sw*pref*ri4 * ( &
1139	+	qxx_i*(2.0d0*cx_i*ux_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
1140	+	qyy_i*(2.0d0*cy_i*uy_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
1141	+	qzz_i*(2.0d0*cz_i*uz_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) ) &
1142	+	+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1143	+
1144	+	dudux_i(1) = dudux_i(1) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*xhat) &
1145	+	* (3.0d0*f1 + f3) )
1146	+	dudux_i(2) = dudux_i(2) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*yhat) &
1147	+	* (3.0d0*f1 + f3) )
1148	+	dudux_i(3) = dudux_i(3) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*zhat) &
1149	+	* (3.0d0*f1 + f3) )
1150	+
1151	+	duduy_i(1) = duduy_i(1) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*xhat) &
1152	+	* (3.0d0*f1 + f3) )
1153	+	duduy_i(2) = duduy_i(2) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*yhat) &
1154	+	* (3.0d0*f1 + f3) )
1155	+	duduy_i(3) = duduy_i(3) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*zhat) &
1156	+	* (3.0d0*f1 + f3) )
1157	+
1158	+	duduz_i(1) = duduz_i(1) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*xhat) &
1159	+	* (3.0d0*f1 + f3) )
1160	+	duduz_i(2) = duduz_i(2) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*yhat) &
1161	+	* (3.0d0*f1 + f3) )
1162	+	duduz_i(3) = duduz_i(3) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*zhat) &
1163	+	* (3.0d0*f1 + f3) )
1164	+
1165	+	endif
1166	+	endif
1167	+
1168	+
1169		if (do_pot) then
1170		#ifdef IS_MPI
1171	<	pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
1172	<	pot_col(atom2) = pot_col(atom2) + 0.5d0*epot
1171	>	pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot
1172	>	pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot
1173		#else
1174		pot = pot + epot
1175		#endif
1176		endif
1177	<
1177	>
1178		#ifdef IS_MPI
1179		f_Row(1,atom1) = f_Row(1,atom1) + dudx
1180		f_Row(2,atom1) = f_Row(2,atom1) + dudy
1181		f_Row(3,atom1) = f_Row(3,atom1) + dudz
1182	<
1182	>
1183		f_Col(1,atom2) = f_Col(1,atom2) - dudx
1184		f_Col(2,atom2) = f_Col(2,atom2) - dudy
1185		f_Col(3,atom2) = f_Col(3,atom2) - dudz
1186	<
1186	>
1187		if (i_is_Dipole .or. i_is_Quadrupole) then
1188	<	t_Row(1,atom1) = t_Row(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1189	<	t_Row(2,atom1) = t_Row(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1190	<	t_Row(3,atom1) = t_Row(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1188	>	t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1189	>	t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1190	>	t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1191		endif
1192	+	if (i_is_Quadrupole) then
1193	+	t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1194	+	t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1195	+	t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1196
1197	+	t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1198	+	t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1199	+	t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1200	+	endif
1201	+
1202		if (j_is_Dipole .or. j_is_Quadrupole) then
1203	<	t_Col(1,atom2) = t_Col(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1204	<	t_Col(2,atom2) = t_Col(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1205	<	t_Col(3,atom2) = t_Col(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1203	>	t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1204	>	t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1205	>	t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1206		endif
1207	+	if (j_is_Quadrupole) then
1208	+	t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1209	+	t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1210	+	t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1211
1212	+	t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1213	+	t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1214	+	t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1215	+	endif
1216	+
1217		#else
1218		f(1,atom1) = f(1,atom1) + dudx
1219		f(2,atom1) = f(2,atom1) + dudy
1220		f(3,atom1) = f(3,atom1) + dudz
1221	<
1221	>
1222		f(1,atom2) = f(1,atom2) - dudx
1223		f(2,atom2) = f(2,atom2) - dudy
1224		f(3,atom2) = f(3,atom2) - dudz
1225	<
1225	>
1226		if (i_is_Dipole .or. i_is_Quadrupole) then
1227	<	t(1,atom1) = t(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1228	<	t(2,atom1) = t(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1229	<	t(3,atom1) = t(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1227	>	t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1228	>	t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1229	>	t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1230		endif
1231	<
1231	>	if (i_is_Quadrupole) then
1232	>	t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1233	>	t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1234	>	t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1235	>
1236	>	t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1237	>	t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1238	>	t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1239	>	endif
1240	>
1241		if (j_is_Dipole .or. j_is_Quadrupole) then
1242	<	t(1,atom2) = t(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1243	<	t(2,atom2) = t(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1244	<	t(3,atom2) = t(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1242	>	t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1243	>	t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1244	>	t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1245		endif
1246	+	if (j_is_Quadrupole) then
1247	+	t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1248	+	t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1249	+	t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1250	+
1251	+	t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1252	+	t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1253	+	t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1254	+	endif
1255	+
1256		#endif
1257	<
1257	>
1258		#ifdef IS_MPI
1259		id1 = AtomRowToGlobal(atom1)
1260		id2 = AtomColToGlobal(atom2)
#	Line 624 | Line 1264 | contains
1264		#endif
1265
1266		if (molMembershipList(id1) .ne. molMembershipList(id2)) then
1267	<
1267	>
1268		fpair(1) = fpair(1) + dudx
1269		fpair(2) = fpair(2) + dudy
1270		fpair(3) = fpair(3) + dudz
#	Line 633 | Line 1273 | contains
1273
1274		return
1275		end subroutine doElectrostaticPair
1276	<
1276	>
1277	>	subroutine destroyElectrostaticTypes()
1278	>
1279	>	if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1280	>
1281	>	end subroutine destroyElectrostaticTypes
1282	>
1283	>	subroutine self_self(atom1, eFrame, mypot, t, do_pot)
1284	>	logical, intent(in) :: do_pot
1285	>	integer, intent(in) :: atom1
1286	>	integer :: atid1
1287	>	real(kind=dp), dimension(9,nLocal) :: eFrame
1288	>	real(kind=dp), dimension(3,nLocal) :: t
1289	>	real(kind=dp) :: mu1, c1
1290	>	real(kind=dp) :: preVal, epot, mypot
1291	>	real(kind=dp) :: eix, eiy, eiz
1292	>
1293	>	! this is a local only array, so we use the local atom type id's:
1294	>	atid1 = atid(atom1)
1295	>
1296	>	if (.not.summationMethodChecked) then
1297	>	call checkSummationMethod()
1298	>	endif
1299	>
1300	>	if (summationMethod .eq. REACTION_FIELD) then
1301	>	if (ElectrostaticMap(atid1)%is_Dipole) then
1302	>	mu1 = getDipoleMoment(atid1)
1303	>
1304	>	preVal = pre22 * preRF2 * mu1*mu1
1305	>	mypot = mypot - 0.5d0*preVal
1306	>
1307	>	! The self-correction term adds into the reaction field vector
1308	>
1309	>	eix = preVal * eFrame(3,atom1)
1310	>	eiy = preVal * eFrame(6,atom1)
1311	>	eiz = preVal * eFrame(9,atom1)
1312	>
1313	>	! once again, this is self-self, so only the local arrays are needed
1314	>	! even for MPI jobs:
1315	>
1316	>	t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1317	>	eFrame(9,atom1)*eiy
1318	>	t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1319	>	eFrame(3,atom1)*eiz
1320	>	t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1321	>	eFrame(6,atom1)*eix
1322	>
1323	>	endif
1324	>
1325	>	elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. &
1326	>	(summationMethod .eq. SHIFTED_POTENTIAL) ) then
1327	>	if (ElectrostaticMap(atid1)%is_Charge) then
1328	>	c1 = getCharge(atid1)
1329	>
1330	>	if (screeningMethod .eq. DAMPED) then
1331	>	mypot = mypot - (f0c * rcuti * 0.5d0 + &
1332	>	dampingAlpha*invRootPi) * c1 * c1
1333	>
1334	>	else
1335	>	mypot = mypot - (rcuti * 0.5d0 * c1 * c1)
1336	>
1337	>	endif
1338	>	endif
1339	>	endif
1340	>
1341	>	return
1342	>	end subroutine self_self
1343	>
1344	>	subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, &
1345	>	f, t, do_pot)
1346	>	logical, intent(in) :: do_pot
1347	>	integer, intent(in) :: atom1
1348	>	integer, intent(in) :: atom2
1349	>	logical :: i_is_Charge, j_is_Charge
1350	>	logical :: i_is_Dipole, j_is_Dipole
1351	>	integer :: atid1
1352	>	integer :: atid2
1353	>	real(kind=dp), intent(in) :: rij
1354	>	real(kind=dp), intent(in) :: sw
1355	>	real(kind=dp), intent(in), dimension(3) :: d
1356	>	real(kind=dp), intent(inout) :: vpair
1357	>	real(kind=dp), dimension(9,nLocal) :: eFrame
1358	>	real(kind=dp), dimension(3,nLocal) :: f
1359	>	real(kind=dp), dimension(3,nLocal) :: t
1360	>	real (kind = dp), dimension(3) :: duduz_i
1361	>	real (kind = dp), dimension(3) :: duduz_j
1362	>	real (kind = dp), dimension(3) :: uz_i
1363	>	real (kind = dp), dimension(3) :: uz_j
1364	>	real(kind=dp) :: q_i, q_j, mu_i, mu_j
1365	>	real(kind=dp) :: xhat, yhat, zhat
1366	>	real(kind=dp) :: ct_i, ct_j
1367	>	real(kind=dp) :: ri2, ri3, riji, vterm
1368	>	real(kind=dp) :: pref, preVal, rfVal, myPot
1369	>	real(kind=dp) :: dudx, dudy, dudz, dudr
1370	>
1371	>	if (.not.summationMethodChecked) then
1372	>	call checkSummationMethod()
1373	>	endif
1374	>
1375	>	dudx = zero
1376	>	dudy = zero
1377	>	dudz = zero
1378	>
1379	>	riji = 1.0d0/rij
1380	>
1381	>	xhat = d(1) * riji
1382	>	yhat = d(2) * riji
1383	>	zhat = d(3) * riji
1384	>
1385	>	! this is a local only array, so we use the local atom type id's:
1386	>	atid1 = atid(atom1)
1387	>	atid2 = atid(atom2)
1388	>	i_is_Charge = ElectrostaticMap(atid1)%is_Charge
1389	>	j_is_Charge = ElectrostaticMap(atid2)%is_Charge
1390	>	i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
1391	>	j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole
1392	>
1393	>	if (i_is_Charge.and.j_is_Charge) then
1394	>	q_i = ElectrostaticMap(atid1)%charge
1395	>	q_j = ElectrostaticMap(atid2)%charge
1396	>
1397	>	preVal = pre11 * q_i * q_j
1398	>	rfVal = preRF*rij*rij
1399	>	vterm = preVal * rfVal
1400	>
1401	>	myPot = myPot + sw*vterm
1402	>
1403	>	dudr  = sw*preVal * 2.0d0*rfVal*riji
1404	>
1405	>	dudx = dudx + dudr * xhat
1406	>	dudy = dudy + dudr * yhat
1407	>	dudz = dudz + dudr * zhat
1408	>
1409	>	elseif (i_is_Charge.and.j_is_Dipole) then
1410	>	q_i = ElectrostaticMap(atid1)%charge
1411	>	mu_j = ElectrostaticMap(atid2)%dipole_moment
1412	>	uz_j(1) = eFrame(3,atom2)
1413	>	uz_j(2) = eFrame(6,atom2)
1414	>	uz_j(3) = eFrame(9,atom2)
1415	>	ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
1416	>
1417	>	ri2 = riji * riji
1418	>	ri3 = ri2 * riji
1419	>
1420	>	pref = pre12 * q_i * mu_j
1421	>	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
1422	>	myPot = myPot + sw*vterm
1423	>
1424	>	dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1425	>	- preRF2*uz_j(1) )
1426	>	dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1427	>	- preRF2*uz_j(2) )
1428	>	dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1429	>	- preRF2*uz_j(3) )
1430	>
1431	>	duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
1432	>	duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij )
1433	>	duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij )
1434	>
1435	>	elseif (i_is_Dipole.and.j_is_Charge) then
1436	>	mu_i = ElectrostaticMap(atid1)%dipole_moment
1437	>	q_j = ElectrostaticMap(atid2)%charge
1438	>	uz_i(1) = eFrame(3,atom1)
1439	>	uz_i(2) = eFrame(6,atom1)
1440	>	uz_i(3) = eFrame(9,atom1)
1441	>	ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
1442	>
1443	>	ri2 = riji * riji
1444	>	ri3 = ri2 * riji
1445	>
1446	>	pref = pre12 * q_j * mu_i
1447	>	vterm = pref * ct_i * ( ri2 - preRF2*rij )
1448	>	myPot = myPot + sw*vterm
1449	>
1450	>	dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1451	>	- preRF2*uz_i(1) )
1452	>	dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1453	>	- preRF2*uz_i(2) )
1454	>	dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1455	>	- preRF2*uz_i(3) )
1456	>
1457	>	duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )
1458	>	duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij )
1459	>	duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij )
1460	>
1461	>	endif
1462	>
1463	>
1464	>	! accumulate the forces and torques resulting from the self term
1465	>	f(1,atom1) = f(1,atom1) + dudx
1466	>	f(2,atom1) = f(2,atom1) + dudy
1467	>	f(3,atom1) = f(3,atom1) + dudz
1468	>
1469	>	f(1,atom2) = f(1,atom2) - dudx
1470	>	f(2,atom2) = f(2,atom2) - dudy
1471	>	f(3,atom2) = f(3,atom2) - dudz
1472	>
1473	>	if (i_is_Dipole) then
1474	>	t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1475	>	t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1476	>	t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1477	>	elseif (j_is_Dipole) then
1478	>	t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1479	>	t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1480	>	t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1481	>	endif
1482	>
1483	>	return
1484	>	end subroutine rf_self_excludes
1485	>
1486		end module electrostatic_module

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