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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 2717 by gezelter, Mon Apr 17 21:49:12 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	+	!! variables to handle different summation methods for long-range
80	+	!! electrostatics:
81	+	integer, save :: summationMethod = NONE
82	+	integer, save :: screeningMethod = UNDAMPED
83	+	logical, save :: summationMethodChecked = .false.
84	+	real(kind=DP), save :: defaultCutoff = 0.0_DP
85	+	real(kind=DP), save :: defaultCutoff2 = 0.0_DP
86	+	logical, save :: haveDefaultCutoff = .false.
87	+	real(kind=DP), save :: dampingAlpha = 0.0_DP
88	+	real(kind=DP), save :: alpha2 = 0.0_DP
89	+	logical, save :: haveDampingAlpha = .false.
90	+	real(kind=DP), save :: dielectric = 1.0_DP
91	+	logical, save :: haveDielectric = .false.
92	+	real(kind=DP), save :: constEXP = 0.0_DP
93	+	real(kind=dp), save :: rcuti = 0.0_DP
94	+	real(kind=dp), save :: rcuti2 = 0.0_DP
95	+	real(kind=dp), save :: rcuti3 = 0.0_DP
96	+	real(kind=dp), save :: rcuti4 = 0.0_DP
97	+	real(kind=dp), save :: alphaPi = 0.0_DP
98	+	real(kind=dp), save :: invRootPi = 0.0_DP
99	+	real(kind=dp), save :: rrf = 1.0_DP
100	+	real(kind=dp), save :: rt = 1.0_DP
101	+	real(kind=dp), save :: rrfsq = 1.0_DP
102	+	real(kind=dp), save :: preRF = 0.0_DP
103	+	real(kind=dp), save :: preRF2 = 0.0_DP
104	+	real(kind=dp), save :: f0 = 1.0_DP
105	+	real(kind=dp), save :: f1 = 1.0_DP
106	+	real(kind=dp), save :: f2 = 0.0_DP
107	+	real(kind=dp), save :: f3 = 0.0_DP
108	+	real(kind=dp), save :: f4 = 0.0_DP
109	+	real(kind=dp), save :: f0c = 1.0_DP
110	+	real(kind=dp), save :: f1c = 1.0_DP
111	+	real(kind=dp), save :: f2c = 0.0_DP
112	+	real(kind=dp), save :: f3c = 0.0_DP
113	+	real(kind=dp), save :: f4c = 0.0_DP
114	+
115	+	#if defined(__IFC) || defined(__PGI)
116	+	! error function for ifc version > 7.
117	+	double precision, external :: derfc
118	+	#endif
119	+
120	+	public :: setElectrostaticSummationMethod
121	+	public :: setScreeningMethod
122	+	public :: setElectrostaticCutoffRadius
123	+	public :: setDampingAlpha
124	+	public :: setReactionFieldDielectric
125	+	public :: buildElectroSplines
126		public :: newElectrostaticType
127		public :: setCharge
128		public :: setDipoleMoment
#	Line 76 | Line 131 | module electrostatic_module
131		public :: doElectrostaticPair
132		public :: getCharge
133		public :: getDipoleMoment
134	+	public :: destroyElectrostaticTypes
135	+	public :: self_self
136	+	public :: rf_self_excludes
137
138	+
139		type :: Electrostatic
140		integer :: c_ident
141		logical :: is_Charge = .false.
142		logical :: is_Dipole = .false.
143		logical :: is_SplitDipole = .false.
144		logical :: is_Quadrupole = .false.
145	+	logical :: is_Tap = .false.
146		real(kind=DP) :: charge = 0.0_DP
147		real(kind=DP) :: dipole_moment = 0.0_DP
148		real(kind=DP) :: split_dipole_distance = 0.0_DP
#	Line 91 | Line 151 | contains
151
152		type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap
153
154	+	logical, save :: hasElectrostaticMap
155	+
156		contains
157	+
158	+	subroutine setElectrostaticSummationMethod(the_ESM)
159	+	integer, intent(in) :: the_ESM
160	+
161	+	if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then
162	+	call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method")
163	+	endif
164	+
165	+	summationMethod = the_ESM
166	+
167	+	end subroutine setElectrostaticSummationMethod
168	+
169	+	subroutine setScreeningMethod(the_SM)
170	+	integer, intent(in) :: the_SM
171	+	screeningMethod = the_SM
172	+	end subroutine setScreeningMethod
173
174	+	subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw)
175	+	real(kind=dp), intent(in) :: thisRcut
176	+	real(kind=dp), intent(in) :: thisRsw
177	+	defaultCutoff = thisRcut
178	+	defaultCutoff2 = defaultCutoff*defaultCutoff
179	+	rrf = defaultCutoff
180	+	rt = thisRsw
181	+	haveDefaultCutoff = .true.
182	+	end subroutine setElectrostaticCutoffRadius
183	+
184	+	subroutine setDampingAlpha(thisAlpha)
185	+	real(kind=dp), intent(in) :: thisAlpha
186	+	dampingAlpha = thisAlpha
187	+	alpha2 = dampingAlpha*dampingAlpha
188	+	haveDampingAlpha = .true.
189	+	end subroutine setDampingAlpha
190	+
191	+	subroutine setReactionFieldDielectric(thisDielectric)
192	+	real(kind=dp), intent(in) :: thisDielectric
193	+	dielectric = thisDielectric
194	+	haveDielectric = .true.
195	+	end subroutine setReactionFieldDielectric
196	+
197	+	subroutine buildElectroSplines()
198	+	end subroutine buildElectroSplines
199	+
200		subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
201	<	is_SplitDipole, is_Quadrupole, status)
202	<
201	>	is_SplitDipole, is_Quadrupole, is_Tap, status)
202	>
203		integer, intent(in) :: c_ident
204		logical, intent(in) :: is_Charge
205		logical, intent(in) :: is_Dipole
206		logical, intent(in) :: is_SplitDipole
207		logical, intent(in) :: is_Quadrupole
208	+	logical, intent(in) :: is_Tap
209		integer, intent(out) :: status
210		integer :: nAtypes, myATID, i, j
211
212		status = 0
213		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
214	<
214	>
215		!! Be simple-minded and assume that we need an ElectrostaticMap that
216		!! is the same size as the total number of atom types
217
218		if (.not.allocated(ElectrostaticMap)) then
219	<
219	>
220		nAtypes = getSize(atypes)
221	<
221	>
222		if (nAtypes == 0) then
223		status = -1
224		return
225		end if
226	<
227	<	if (.not. allocated(ElectrostaticMap)) then
228	<	allocate(ElectrostaticMap(nAtypes))
124	<	endif
125	<
226	>
227	>	allocate(ElectrostaticMap(nAtypes))
228	>
229		end if
230
231		if (myATID .gt. size(ElectrostaticMap)) then
232		status = -1
233		return
234		endif
235	<
235	>
236		! set the values for ElectrostaticMap for this atom type:
237
238		ElectrostaticMap(myATID)%c_ident = c_ident
#	Line 137 | Line 240 | contains
240		ElectrostaticMap(myATID)%is_Dipole = is_Dipole
241		ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole
242		ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole
243	<
243	>	ElectrostaticMap(myATID)%is_Tap = is_Tap
244	>
245	>	hasElectrostaticMap = .true.
246	>
247		end subroutine newElectrostaticType
248
249		subroutine setCharge(c_ident, charge, status)
#	Line 149 | Line 255 | contains
255		status = 0
256		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
257
258	<	if (.not.allocated(ElectrostaticMap)) then
258	>	if (.not.hasElectrostaticMap) then
259		call handleError("electrostatic", "no ElectrostaticMap was present before first call of setCharge!")
260		status = -1
261		return
#	Line 165 | Line 271 | contains
271		call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!")
272		status = -1
273		return
274	<	endif
274	>	endif
275
276		ElectrostaticMap(myATID)%charge = charge
277		end subroutine setCharge
#	Line 179 | Line 285 | contains
285		status = 0
286		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
287
288	<	if (.not.allocated(ElectrostaticMap)) then
288	>	if (.not.hasElectrostaticMap) then
289		call handleError("electrostatic", "no ElectrostaticMap was present before first call of setDipoleMoment!")
290		status = -1
291		return
#	Line 209 | Line 315 | contains
315		status = 0
316		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
317
318	<	if (.not.allocated(ElectrostaticMap)) then
318	>	if (.not.hasElectrostaticMap) then
319		call handleError("electrostatic", "no ElectrostaticMap was present before first call of setSplitDipoleDistance!")
320		status = -1
321		return
#	Line 239 | Line 345 | contains
345		status = 0
346		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
347
348	<	if (.not.allocated(ElectrostaticMap)) then
348	>	if (.not.hasElectrostaticMap) then
349		call handleError("electrostatic", "no ElectrostaticMap was present before first call of setQuadrupoleMoments!")
350		status = -1
351		return
#	Line 256 | Line 362 | contains
362		status = -1
363		return
364		endif
365	<
365	>
366		do i = 1, 3
367	<	ElectrostaticMap(myATID)%quadrupole_moments(i) = &
368	<	quadrupole_moments(i)
369	<	enddo
367	>	ElectrostaticMap(myATID)%quadrupole_moments(i) = &
368	>	quadrupole_moments(i)
369	>	enddo
370
371		end subroutine setQuadrupoleMoments
372
373	<
373	>
374		function getCharge(atid) result (c)
375		integer, intent(in) :: atid
376		integer :: localError
377		real(kind=dp) :: c
378	<
379	<	if (.not.allocated(ElectrostaticMap)) then
378	>
379	>	if (.not.hasElectrostaticMap) then
380		call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!")
381		return
382		end if
383	<
383	>
384		if (.not.ElectrostaticMap(atid)%is_Charge) then
385		call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!")
386		return
387		endif
388	<
388	>
389		c = ElectrostaticMap(atid)%charge
390		end function getCharge
391
#	Line 287 | Line 393 | contains
393		integer, intent(in) :: atid
394		integer :: localError
395		real(kind=dp) :: dm
396	<
397	<	if (.not.allocated(ElectrostaticMap)) then
396	>
397	>	if (.not.hasElectrostaticMap) then
398		call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!")
399		return
400		end if
401	<
401	>
402		if (.not.ElectrostaticMap(atid)%is_Dipole) then
403		call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!")
404		return
405		endif
406	<
406	>
407		dm = ElectrostaticMap(atid)%dipole_moment
408		end function getDipoleMoment
409
410	<	subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
410	>	subroutine checkSummationMethod()
411	>
412	>	if (.not.haveDefaultCutoff) then
413	>	call handleError("checkSummationMethod", "no Default Cutoff set!")
414	>	endif
415	>
416	>	rcuti = 1.0d0 / defaultCutoff
417	>	rcuti2 = rcuti*rcuti
418	>	rcuti3 = rcuti2*rcuti
419	>	rcuti4 = rcuti2*rcuti2
420	>
421	>	if (screeningMethod .eq. DAMPED) then
422	>	if (.not.haveDampingAlpha) then
423	>	call handleError("checkSummationMethod", "no Damping Alpha set!")
424	>	endif
425	>
426	>	if (.not.haveDefaultCutoff) then
427	>	call handleError("checkSummationMethod", "no Default Cutoff set!")
428	>	endif
429	>
430	>	constEXP = exp(-alpha2*defaultCutoff2)
431	>	invRootPi = 0.56418958354775628695d0
432	>	alphaPi = 2.0d0*dampingAlpha*invRootPi
433	>	f0c = derfc(dampingAlpha*defaultCutoff)
434	>	f1c = alphaPi*defaultCutoff*constEXP + f0c
435	>	f2c = alphaPi*2.0d0*alpha2*constEXP
436	>	f3c = alphaPi*2.0d0*alpha2*constEXP*defaultCutoff2*defaultCutoff
437	>	endif
438	>
439	>	if (summationMethod .eq. REACTION_FIELD) then
440	>	if (haveDielectric) then
441	>	defaultCutoff2 = defaultCutoff*defaultCutoff
442	>	preRF = (dielectric-1.0d0) / &
443	>	((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff)
444	>	preRF2 = 2.0d0*preRF
445	>	else
446	>	call handleError("checkSummationMethod", "Dielectric not set")
447	>	endif
448	>
449	>	endif
450	>
451	>	summationMethodChecked = .true.
452	>	end subroutine checkSummationMethod
453	>
454	>
455	>	subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, &
456		vpair, fpair, pot, eFrame, f, t, do_pot)
457	<
457	>
458		logical, intent(in) :: do_pot
459	<
459	>
460		integer, intent(in) :: atom1, atom2
461		integer :: localError
462
463	<	real(kind=dp), intent(in) :: rij, r2, sw
463	>	real(kind=dp), intent(in) :: rij, r2, sw, rcut
464		real(kind=dp), intent(in), dimension(3) :: d
465		real(kind=dp), intent(inout) :: vpair
466	<	real(kind=dp), intent(inout), dimension(3) :: fpair
466	>	real(kind=dp), intent(inout), dimension(3) :: fpair
467
468		real( kind = dp ) :: pot
469		real( kind = dp ), dimension(9,nLocal) :: eFrame
470		real( kind = dp ), dimension(3,nLocal) :: f
471	+	real( kind = dp ), dimension(3,nLocal) :: felec
472		real( kind = dp ), dimension(3,nLocal) :: t
321	–
322	–	real (kind = dp), dimension(3) :: ul_i
323	–	real (kind = dp), dimension(3) :: ul_j
473
474	+	real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
475	+	real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j
476	+	real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i
477	+	real (kind = dp), dimension(3) :: dudux_j, duduy_j, duduz_j
478	+
479		logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole
480		logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole
481	+	logical :: i_is_Tap, j_is_Tap
482		integer :: me1, me2, id1, id2
483		real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j
484	<	real (kind=dp) :: ct_i, ct_j, ct_ij, a1
484	>	real (kind=dp) :: qxx_i, qyy_i, qzz_i
485	>	real (kind=dp) :: qxx_j, qyy_j, qzz_j
486	>	real (kind=dp) :: cx_i, cy_i, cz_i
487	>	real (kind=dp) :: cx_j, cy_j, cz_j
488	>	real (kind=dp) :: cx2, cy2, cz2
489	>	real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1
490		real (kind=dp) :: riji, ri, ri2, ri3, ri4
491	<	real (kind=dp) :: pref, vterm, epot, dudr
491	>	real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
492		real (kind=dp) :: xhat, yhat, zhat
493		real (kind=dp) :: dudx, dudy, dudz
334	–	real (kind=dp) :: drdxj, drdyj, drdzj
335	–	real (kind=dp) :: duduix, duduiy, duduiz, dudujx, dudujy, dudujz
494		real (kind=dp) :: scale, sc2, bigR
495	+	real (kind=dp) :: varEXP
496	+	real (kind=dp) :: pot_term
497	+	real (kind=dp) :: preVal, rfVal
498	+	real (kind=dp) :: f13, f134
499
500	<	if (.not.allocated(ElectrostaticMap)) then
501	<	call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
502	<	return
341	<	end if
500	>	if (.not.summationMethodChecked) then
501	>	call checkSummationMethod()
502	>	endif
503
504		#ifdef IS_MPI
505		me1 = atid_Row(atom1)
#	Line 351 | Line 512 | contains
512		!! some variables we'll need independent of electrostatic type:
513
514		riji = 1.0d0 / rij
515	<
515	>
516		xhat = d(1) * riji
517		yhat = d(2) * riji
518		zhat = d(3) * riji
519
359	–	drdxj = xhat
360	–	drdyj = yhat
361	–	drdzj = zhat
362	–
520		!! logicals
364	–
521		i_is_Charge = ElectrostaticMap(me1)%is_Charge
522		i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
523		i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole
524		i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole
525	+	i_is_Tap = ElectrostaticMap(me1)%is_Tap
526
527		j_is_Charge = ElectrostaticMap(me2)%is_Charge
528		j_is_Dipole = ElectrostaticMap(me2)%is_Dipole
529		j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole
530		j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole
531	+	j_is_Tap = ElectrostaticMap(me2)%is_Tap
532
533		if (i_is_Charge) then
534		q_i = ElectrostaticMap(me1)%charge
535		endif
536	<
536	>
537		if (i_is_Dipole) then
538		mu_i = ElectrostaticMap(me1)%dipole_moment
539		#ifdef IS_MPI
540	<	ul_i(1) = eFrame_Row(3,atom1)
541	<	ul_i(2) = eFrame_Row(6,atom1)
542	<	ul_i(3) = eFrame_Row(9,atom1)
540	>	uz_i(1) = eFrame_Row(3,atom1)
541	>	uz_i(2) = eFrame_Row(6,atom1)
542	>	uz_i(3) = eFrame_Row(9,atom1)
543		#else
544	<	ul_i(1) = eFrame(3,atom1)
545	<	ul_i(2) = eFrame(6,atom1)
546	<	ul_i(3) = eFrame(9,atom1)
544	>	uz_i(1) = eFrame(3,atom1)
545	>	uz_i(2) = eFrame(6,atom1)
546	>	uz_i(3) = eFrame(9,atom1)
547		#endif
548	<	ct_i = ul_i(1)*drdxj + ul_i(2)*drdyj + ul_i(3)*drdzj
548	>	ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
549
550		if (i_is_SplitDipole) then
551		d_i = ElectrostaticMap(me1)%split_dipole_distance
552		endif
553	<
553	>
554		endif
555
556	+	if (i_is_Quadrupole) then
557	+	qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1)
558	+	qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2)
559	+	qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3)
560	+	#ifdef IS_MPI
561	+	ux_i(1) = eFrame_Row(1,atom1)
562	+	ux_i(2) = eFrame_Row(4,atom1)
563	+	ux_i(3) = eFrame_Row(7,atom1)
564	+	uy_i(1) = eFrame_Row(2,atom1)
565	+	uy_i(2) = eFrame_Row(5,atom1)
566	+	uy_i(3) = eFrame_Row(8,atom1)
567	+	uz_i(1) = eFrame_Row(3,atom1)
568	+	uz_i(2) = eFrame_Row(6,atom1)
569	+	uz_i(3) = eFrame_Row(9,atom1)
570	+	#else
571	+	ux_i(1) = eFrame(1,atom1)
572	+	ux_i(2) = eFrame(4,atom1)
573	+	ux_i(3) = eFrame(7,atom1)
574	+	uy_i(1) = eFrame(2,atom1)
575	+	uy_i(2) = eFrame(5,atom1)
576	+	uy_i(3) = eFrame(8,atom1)
577	+	uz_i(1) = eFrame(3,atom1)
578	+	uz_i(2) = eFrame(6,atom1)
579	+	uz_i(3) = eFrame(9,atom1)
580	+	#endif
581	+	cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat
582	+	cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat
583	+	cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
584	+	endif
585	+
586		if (j_is_Charge) then
587		q_j = ElectrostaticMap(me2)%charge
588		endif
589	<
589	>
590		if (j_is_Dipole) then
591		mu_j = ElectrostaticMap(me2)%dipole_moment
592		#ifdef IS_MPI
593	<	ul_j(1) = eFrame_Col(3,atom2)
594	<	ul_j(2) = eFrame_Col(6,atom2)
595	<	ul_j(3) = eFrame_Col(9,atom2)
593	>	uz_j(1) = eFrame_Col(3,atom2)
594	>	uz_j(2) = eFrame_Col(6,atom2)
595	>	uz_j(3) = eFrame_Col(9,atom2)
596		#else
597	<	ul_j(1) = eFrame(3,atom2)
598	<	ul_j(2) = eFrame(6,atom2)
599	<	ul_j(3) = eFrame(9,atom2)
597	>	uz_j(1) = eFrame(3,atom2)
598	>	uz_j(2) = eFrame(6,atom2)
599	>	uz_j(3) = eFrame(9,atom2)
600		#endif
601	<	ct_j = ul_j(1)*drdxj + ul_j(2)*drdyj + ul_j(3)*drdzj
601	>	ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
602
603		if (j_is_SplitDipole) then
604		d_j = ElectrostaticMap(me2)%split_dipole_distance
605		endif
606		endif
607
608	<	epot = 0.0_dp
609	<	dudx = 0.0_dp
610	<	dudy = 0.0_dp
611	<	dudz = 0.0_dp
608	>	if (j_is_Quadrupole) then
609	>	qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1)
610	>	qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2)
611	>	qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3)
612	>	#ifdef IS_MPI
613	>	ux_j(1) = eFrame_Col(1,atom2)
614	>	ux_j(2) = eFrame_Col(4,atom2)
615	>	ux_j(3) = eFrame_Col(7,atom2)
616	>	uy_j(1) = eFrame_Col(2,atom2)
617	>	uy_j(2) = eFrame_Col(5,atom2)
618	>	uy_j(3) = eFrame_Col(8,atom2)
619	>	uz_j(1) = eFrame_Col(3,atom2)
620	>	uz_j(2) = eFrame_Col(6,atom2)
621	>	uz_j(3) = eFrame_Col(9,atom2)
622	>	#else
623	>	ux_j(1) = eFrame(1,atom2)
624	>	ux_j(2) = eFrame(4,atom2)
625	>	ux_j(3) = eFrame(7,atom2)
626	>	uy_j(1) = eFrame(2,atom2)
627	>	uy_j(2) = eFrame(5,atom2)
628	>	uy_j(3) = eFrame(8,atom2)
629	>	uz_j(1) = eFrame(3,atom2)
630	>	uz_j(2) = eFrame(6,atom2)
631	>	uz_j(3) = eFrame(9,atom2)
632	>	#endif
633	>	cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat
634	>	cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
635	>	cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
636	>	endif
637	>
638	>	epot = 0.0d0
639	>	dudx = 0.0d0
640	>	dudy = 0.0d0
641	>	dudz = 0.0d0
642
643	<	duduix = 0.0_dp
644	<	duduiy = 0.0_dp
645	<	duduiz = 0.0_dp
643	>	dudux_i = 0.0d0
644	>	duduy_i = 0.0d0
645	>	duduz_i = 0.0d0
646
647	<	dudujx = 0.0_dp
648	<	dudujy = 0.0_dp
649	<	dudujz = 0.0_dp
647	>	dudux_j = 0.0d0
648	>	duduy_j = 0.0d0
649	>	duduz_j = 0.0d0
650
651		if (i_is_Charge) then
652
653		if (j_is_Charge) then
654	<
655	<	vterm = pre11 * q_i * q_j * riji
656	<	vpair = vpair + vterm
657	<	epot = epot + sw*vterm
440	<
441	<	dudr  = - sw * vterm * riji
442	<
443	<	dudx = dudx + dudr * drdxj
444	<	dudy = dudy + dudr * drdyj
445	<	dudz = dudz + dudr * drdzj
446	<
447	<	endif
448	<
449	<	if (j_is_Dipole) then
450	<
451	<	if (j_is_SplitDipole) then
452	<	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
453	<	ri = 1.0_dp / BigR
454	<	scale = rij * ri
455	<	else
456	<	ri = riji
457	<	scale = 1.0_dp
654	>	if (screeningMethod .eq. DAMPED) then
655	>	f0 = derfc(dampingAlpha*rij)
656	>	varEXP = exp(-alpha2*rij*rij)
657	>	f1 = alphaPi*rij*varEXP + f0
658		endif
659
660	<	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
660	>	preVal = pre11 * q_i * q_j
661
662	<	!! this has a + sign in the () because the rij vector is
663	<	!! r_j - r_i and the charge-dipole potential takes the origin
664	<	!! as the point dipole, which is atom j in this case.
665	<
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
662	>	if (summationMethod .eq. SHIFTED_POTENTIAL) then
663	>	vterm = preVal * (riji*f0 - rcuti*f0c)
664	>
665	>	dudr  = -sw * preVal * riji * riji * f1
666
667	<	if (i_is_Dipole) then
668	<
669	<	if (j_is_Charge) then
670	<
671	<	if (i_is_SplitDipole) then
672	<	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
673	<	ri = 1.0_dp / BigR
674	<	scale = rij * ri
667	>	elseif (summationMethod .eq. SHIFTED_FORCE) then
668	>	vterm = preVal * ( riji*f0 - rcuti*f0c + &
669	>	f1c*rcuti2*(rij-defaultCutoff) )
670	>
671	>	dudr  = -sw*preVal * (riji*riji*f1 - rcuti2*f1c)
672	>
673	>	elseif (summationMethod .eq. REACTION_FIELD) then
674	>	rfVal = preRF*rij*rij
675	>	vterm = preVal * ( riji + rfVal )
676	>
677	>	dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
678	>
679		else
680	<	ri = riji
681	<	scale = 1.0_dp
680	>	vterm = preVal * riji*f0
681	>
682	>	dudr  = - sw * preVal * riji*riji*f1
683	>
684		endif
685
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
686		vpair = vpair + vterm
687	<	epot = epot + sw * vterm
687	>	epot = epot + sw*vterm
688
689	<	dudx = dudx + pref * sw * ri3 * ( ul_i(1) - 3.0d0 * ct_i * xhat*sc2)
690	<	dudy = dudy + pref * sw * ri3 * ( ul_i(2) - 3.0d0 * ct_i * yhat*sc2)
691	<	dudz = dudz + pref * sw * ri3 * ( ul_i(3) - 3.0d0 * ct_i * zhat*sc2)
689	>	dudx = dudx + dudr * xhat
690	>	dudy = dudy + dudr * yhat
691	>	dudz = dudz + dudr * zhat
692
511	–	duduix = duduix + pref * sw * ri2 * xhat * scale
512	–	duduiy = duduiy + pref * sw * ri2 * yhat * scale
513	–	duduiz = duduiz + pref * sw * ri2 * zhat * scale
693		endif
694
695		if (j_is_Dipole) then
696	+	if (screeningMethod .eq. DAMPED) then
697	+	f0 = derfc(dampingAlpha*rij)
698	+	varEXP = exp(-alpha2*rij*rij)
699	+	f1 = alphaPi*rij*varEXP + f0
700	+	f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij
701	+	endif
702
703	<	if (i_is_SplitDipole) then
704	<	if (j_is_SplitDipole) then
705	<	BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
706	<	else
707	<	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
708	<	endif
709	<	ri = 1.0_dp / BigR
710	<	scale = rij * ri
703	>	pref = pre12 * q_i * mu_j
704	>
705	>	if (summationMethod .eq. REACTION_FIELD) then
706	>	ri2 = riji * riji
707	>	ri3 = ri2 * riji
708	>
709	>	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
710	>	vpair = vpair + vterm
711	>	epot = epot + sw*vterm
712	>
713	>	!! this has a + sign in the () because the rij vector is
714	>	!! r_j - r_i and the charge-dipole potential takes the origin
715	>	!! as the point dipole, which is atom j in this case.
716	>
717	>	dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - &
718	>	preRF2*uz_j(1) )
719	>	dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - &
720	>	preRF2*uz_j(2) )
721	>	dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - &
722	>	preRF2*uz_j(3) )
723	>	duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij )
724	>	duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij )
725	>	duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij )
726	>
727		else
728		if (j_is_SplitDipole) then
729	<	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
730	<	ri = 1.0_dp / BigR
731	<	scale = rij * ri
732	<	else
729	>	BigR = sqrt(r2 + 0.25d0 * d_j * d_j)
730	>	ri = 1.0d0 / BigR
731	>	scale = rij * ri
732	>	else
733		ri = riji
734	<	scale = 1.0_dp
734	>	scale = 1.0d0
735		endif
736	+
737	+	ri2 = ri * ri
738	+	ri3 = ri2 * ri
739	+	sc2 = scale * scale
740	+
741	+	pot_term =  ri2 * scale * f1
742	+	vterm = - pref * ct_j * pot_term
743	+	vpair = vpair + vterm
744	+	epot = epot + sw*vterm
745	+
746	+	!! this has a + sign in the () because the rij vector is
747	+	!! r_j - r_i and the charge-dipole potential takes the origin
748	+	!! as the point dipole, which is atom j in this case.
749	+
750	+	dudx = dudx - sw*pref * ri3 * ( uz_j(1)*f1 - &
751	+	ct_j*xhat*sc2*( 3.0d0*f1 + f3 ) )
752	+	dudy = dudy - sw*pref * ri3 * ( uz_j(2)*f1 - &
753	+	ct_j*yhat*sc2*( 3.0d0*f1 + f3 ) )
754	+	dudz = dudz - sw*pref * ri3 * ( uz_j(3)*f1 - &
755	+	ct_j*zhat*sc2*( 3.0d0*f1 + f3 ) )
756	+
757	+	duduz_j(1) = duduz_j(1) - sw*pref * pot_term * xhat
758	+	duduz_j(2) = duduz_j(2) - sw*pref * pot_term * yhat
759	+	duduz_j(3) = duduz_j(3) - sw*pref * pot_term * zhat
760	+
761		endif
762	+	endif
763
764	<	ct_ij = ul_i(1)*ul_j(1) + ul_i(2)*ul_j(2) + ul_i(3)*ul_j(3)
764	>	if (j_is_Quadrupole) then
765	>	if (screeningMethod .eq. DAMPED) then
766	>	f0 = derfc(dampingAlpha*rij)
767	>	varEXP = exp(-alpha2*rij*rij)
768	>	f1 = alphaPi*rij*varEXP + f0
769	>	f2 = alphaPi*2.0d0*alpha2*varEXP
770	>	f3 = f2*rij*rij*rij
771	>	f4 = 2.0d0*alpha2*f2*rij
772	>	endif
773
774	<	ri2 = ri * ri
775	<	ri3 = ri2 * ri
774	>	ri2 = riji * riji
775	>	ri3 = ri2 * riji
776		ri4 = ri2 * ri2
777	<	sc2 = scale * scale
777	>	cx2 = cx_j * cx_j
778	>	cy2 = cy_j * cy_j
779	>	cz2 = cz_j * cz_j
780
781	<	pref = pre22 * mu_i * mu_j
782	<	vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
781	>	pref =  pre14 * q_i / 3.0d0
782	>	pot_term = ri3*(qxx_j * (3.0d0*cx2 - 1.0d0) + &
783	>	qyy_j * (3.0d0*cy2 - 1.0d0) + &
784	>	qzz_j * (3.0d0*cz2 - 1.0d0))
785	>	vterm = pref * (pot_term*f1 + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f2)
786		vpair = vpair + vterm
787	<	epot = epot + sw * vterm
787	>	epot = epot + sw*vterm
788
789	<	a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
790	<
791	<	dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*ul_j(1)-ct_j*ul_i(1))
792	<	dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*ul_j(2)-ct_j*ul_i(2))
793	<	dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*ul_j(3)-ct_j*ul_i(3))
794	<
795	<	duduix = duduix + pref*sw*ri3*(ul_j(1) - 3.0d0*ct_j*xhat*sc2)
796	<	duduiy = duduiy + pref*sw*ri3*(ul_j(2) - 3.0d0*ct_j*yhat*sc2)
797	<	duduiz = duduiz + pref*sw*ri3*(ul_j(3) - 3.0d0*ct_j*zhat*sc2)
798	<
799	<	dudujx = dudujx + pref*sw*ri3*(ul_i(1) - 3.0d0*ct_i*xhat*sc2)
800	<	dudujy = dudujy + pref*sw*ri3*(ul_i(2) - 3.0d0*ct_i*yhat*sc2)
801	<	dudujz = dudujz + pref*sw*ri3*(ul_i(3) - 3.0d0*ct_i*zhat*sc2)
789	>	dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + &
790	>	sw*pref*ri4 * ( &
791	>	qxx_j*(2.0d0*cx_j*ux_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
792	>	qyy_j*(2.0d0*cy_j*uy_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
793	>	qzz_j*(2.0d0*cz_j*uz_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) ) &
794	>	+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
795	>	dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + &
796	>	sw*pref*ri4 * ( &
797	>	qxx_j*(2.0d0*cx_j*ux_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
798	>	qyy_j*(2.0d0*cy_j*uy_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
799	>	qzz_j*(2.0d0*cz_j*uz_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) ) &
800	>	+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
801	>	dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + &
802	>	sw*pref*ri4 * ( &
803	>	qxx_j*(2.0d0*cx_j*ux_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
804	>	qyy_j*(2.0d0*cy_j*uy_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
805	>	qzz_j*(2.0d0*cz_j*uz_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) ) &
806	>	+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
807	>
808	>	dudux_j(1) = dudux_j(1) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*xhat) &
809	>	* (3.0d0*f1 + f3) )
810	>	dudux_j(2) = dudux_j(2) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*yhat) &
811	>	* (3.0d0*f1 + f3) )
812	>	dudux_j(3) = dudux_j(3) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*zhat) &
813	>	* (3.0d0*f1 + f3) )
814	>
815	>	duduy_j(1) = duduy_j(1) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*xhat) &
816	>	* (3.0d0*f1 + f3) )
817	>	duduy_j(2) = duduy_j(2) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*yhat) &
818	>	* (3.0d0*f1 + f3) )
819	>	duduy_j(3) = duduy_j(3) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*zhat) &
820	>	* (3.0d0*f1 + f3) )
821	>
822	>	duduz_j(1) = duduz_j(1) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*xhat) &
823	>	* (3.0d0*f1 + f3) )
824	>	duduz_j(2) = duduz_j(2) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*yhat) &
825	>	* (3.0d0*f1 + f3) )
826	>	duduz_j(3) = duduz_j(3) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*zhat) &
827	>	* (3.0d0*f1 + f3) )
828	>
829		endif
563	–
830		endif
831
832	+	if (i_is_Dipole) then
833	+
834	+	if (j_is_Charge) then
835	+	if (screeningMethod .eq. DAMPED) then
836	+	f0 = derfc(dampingAlpha*rij)
837	+	varEXP = exp(-alpha2*rij*rij)
838	+	f1 = alphaPi*rij*varEXP + f0
839	+	f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij
840	+	endif
841	+
842	+	pref = pre12 * q_j * mu_i
843	+
844	+	if (summationMethod .eq. SHIFTED_POTENTIAL) then
845	+	ri2 = riji * riji
846	+	ri3 = ri2 * riji
847	+
848	+	pot_term = ri2*f1 - rcuti2*f1c
849	+	vterm = pref * ct_i * pot_term
850	+	vpair = vpair + vterm
851	+	epot = epot + sw*vterm
852	+
853	+	dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) )
854	+	dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) )
855	+	dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) )
856	+
857	+	duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
858	+	duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
859	+	duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
860	+
861	+	elseif (summationMethod .eq. SHIFTED_FORCE) then
862	+	ri2 = riji * riji
863	+	ri3 = ri2 * riji
864	+
865	+	!! might need a -(f1c-f0c) or dct_i/dr in the derivative term...
866	+	pot_term = ri2*f1 - rcuti2*f1c + &
867	+	(2.0d0*rcuti3*f1c + f2c)*( rij - defaultCutoff )
868	+	vterm = pref * ct_i * pot_term
869	+	vpair = vpair + vterm
870	+	epot = epot + sw*vterm
871	+
872	+	dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) &
873	+	- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
874	+	dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) &
875	+	- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
876	+	dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) &
877	+	- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
878	+
879	+	duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
880	+	duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
881	+	duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
882	+
883	+	elseif (summationMethod .eq. REACTION_FIELD) then
884	+	ri2 = riji * riji
885	+	ri3 = ri2 * riji
886	+
887	+	vterm = pref * ct_i * ( ri2 - preRF2*rij )
888	+	vpair = vpair + vterm
889	+	epot = epot + sw*vterm
890	+
891	+	dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - &
892	+	preRF2*uz_i(1) )
893	+	dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - &
894	+	preRF2*uz_i(2) )
895	+	dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - &
896	+	preRF2*uz_i(3) )
897	+
898	+	duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij )
899	+	duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij )
900	+	duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij )
901	+
902	+	else
903	+	if (i_is_SplitDipole) then
904	+	BigR = sqrt(r2 + 0.25d0 * d_i * d_i)
905	+	ri = 1.0d0 / BigR
906	+	scale = rij * ri
907	+	else
908	+	ri = riji
909	+	scale = 1.0d0
910	+	endif
911	+
912	+	ri2 = ri * ri
913	+	ri3 = ri2 * ri
914	+	sc2 = scale * scale
915	+
916	+	pot_term = ri2 * f1 * scale
917	+	vterm = pref * ct_i * pot_term
918	+	vpair = vpair + vterm
919	+	epot = epot + sw*vterm
920	+
921	+	dudx = dudx + sw*pref * ri3 * ( uz_i(1)*f1 - &
922	+	ct_i*xhat*sc2*( 3.0d0*f1 + f3 ) )
923	+	dudy = dudy + sw*pref * ri3 * ( uz_i(2)*f1 - &
924	+	ct_i*yhat*sc2*( 3.0d0*f1 + f3 ) )
925	+	dudz = dudz + sw*pref * ri3 * ( uz_i(3)*f1 - &
926	+	ct_i*zhat*sc2*( 3.0d0*f1 + f3 ) )
927	+
928	+	duduz_i(1) = duduz_i(1) + sw*pref * pot_term * xhat
929	+	duduz_i(2) = duduz_i(2) + sw*pref * pot_term * yhat
930	+	duduz_i(3) = duduz_i(3) + sw*pref * pot_term * zhat
931	+	endif
932	+	endif
933	+
934	+	if (j_is_Dipole) then
935	+	if (screeningMethod .eq. DAMPED) then
936	+	f0 = derfc(dampingAlpha*rij)
937	+	varEXP = exp(-alpha2*rij*rij)
938	+	f1 = alphaPi*rij*varEXP + f0
939	+	f2 = alphaPi*2.0d0*alpha2*varEXP
940	+	f3 = f2*rij*rij*rij
941	+	f4 = 2.0d0*alpha2*f3*rij*rij
942	+	endif
943	+
944	+	ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
945	+
946	+	ri2 = riji * riji
947	+	ri3 = ri2 * riji
948	+	ri4 = ri2 * ri2
949	+
950	+	pref = pre22 * mu_i * mu_j
951	+
952	+	if (summationMethod .eq. REACTION_FIELD) then
953	+	vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - &
954	+	preRF2*ct_ij )
955	+	vpair = vpair + vterm
956	+	epot = epot + sw*vterm
957	+
958	+	a1 = 5.0d0 * ct_i * ct_j - ct_ij
959	+
960	+	dudx = dudx + sw*pref*3.0d0*ri4 &
961	+	* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
962	+	dudy = dudy + sw*pref*3.0d0*ri4 &
963	+	* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
964	+	dudz = dudz + sw*pref*3.0d0*ri4 &
965	+	* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
966	+
967	+	duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
968	+	- preRF2*uz_j(1))
969	+	duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
970	+	- preRF2*uz_j(2))
971	+	duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
972	+	- preRF2*uz_j(3))
973	+	duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
974	+	- preRF2*uz_i(1))
975	+	duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
976	+	- preRF2*uz_i(2))
977	+	duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
978	+	- preRF2*uz_i(3))
979	+
980	+	else
981	+	if (i_is_SplitDipole) then
982	+	if (j_is_SplitDipole) then
983	+	BigR = sqrt(r2 + 0.25d0 * d_i * d_i + 0.25d0 * d_j * d_j)
984	+	else
985	+	BigR = sqrt(r2 + 0.25d0 * d_i * d_i)
986	+	endif
987	+	ri = 1.0d0 / BigR
988	+	scale = rij * ri
989	+	else
990	+	if (j_is_SplitDipole) then
991	+	BigR = sqrt(r2 + 0.25d0 * d_j * d_j)
992	+	ri = 1.0d0 / BigR
993	+	scale = rij * ri
994	+	else
995	+	ri = riji
996	+	scale = 1.0d0
997	+	endif
998	+	endif
999	+
1000	+	sc2 = scale * scale
1001	+
1002	+	pot_term = (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
1003	+	vterm = pref * ( ri3*pot_term*f1 + (ct_i * ct_j)*f2 )
1004	+	vpair = vpair + vterm
1005	+	epot = epot + sw*vterm
1006	+
1007	+	f13 = f1+f3
1008	+	f134 = f13 + f4
1009	+
1010	+	!!$             dudx = dudx + sw*pref * ( ri4*scale*( &
1011	+	!!$                  3.0d0*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))*f1 &
1012	+	!!$                  - pot_term*f3) &
1013	+	!!$                  + 2.0d0*ct_i*ct_j*xhat*(ct_i*uz_j(1)+ct_j*uz_i(1))*f3 &
1014	+	!!$                  + (ct_i * ct_j)*f4 )
1015	+	!!$             dudy = dudy + sw*pref * ( ri4*scale*( &
1016	+	!!$                  3.0d0*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))*f1 &
1017	+	!!$                  - pot_term*f3) &
1018	+	!!$                  + 2.0d0*ct_i*ct_j*yhat*(ct_i*uz_j(2)+ct_j*uz_i(2))*f3 &
1019	+	!!$                  + (ct_i * ct_j)*f4 )
1020	+	!!$             dudz = dudz + sw*pref * ( ri4*scale*( &
1021	+	!!$                  3.0d0*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))*f1 &
1022	+	!!$                  - pot_term*f3) &
1023	+	!!$                  + 2.0d0*ct_i*ct_j*zhat*(ct_i*uz_j(3)+ct_j*uz_i(3))*f3 &
1024	+	!!$                  + (ct_i * ct_j)*f4 )
1025	+
1026	+	dudx = dudx + sw*pref * ( ri4*scale*( &
1027	+	15.0d0*(ct_i * ct_j * sc2)*xhat*f134 - &
1028	+	3.0d0*(ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*f134) )
1029	+	dudy = dudy + sw*pref * ( ri4*scale*( &
1030	+	15.0d0*(ct_i * ct_j * sc2)*yhat*f134 - &
1031	+	3.0d0*(ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*f134) )
1032	+	dudz = dudz + sw*pref * ( ri4*scale*( &
1033	+	15.0d0*(ct_i * ct_j * sc2)*zhat*f134 - &
1034	+	3.0d0*(ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*f134) )
1035	+
1036	+	duduz_i(1) = duduz_i(1) + sw*pref * &
1037	+	( ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)*f1 + (ct_j*xhat)*f2 )
1038	+	duduz_i(2) = duduz_i(2) + sw*pref * &
1039	+	( ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)*f1 + (ct_j*yhat)*f2 )
1040	+	duduz_i(3) = duduz_i(3) + sw*pref * &
1041	+	( ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)*f1 + (ct_j*zhat)*f2 )
1042	+
1043	+	duduz_j(1) = duduz_j(1) + sw*pref * &
1044	+	( ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)*f1 + (ct_i*xhat)*f2 )
1045	+	duduz_j(2) = duduz_j(2) + sw*pref * &
1046	+	( ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)*f1 + (ct_i*yhat)*f2 )
1047	+	duduz_j(3) = duduz_j(3) + sw*pref * &
1048	+	( ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)*f1 + (ct_i*zhat)*f2 )
1049	+	endif
1050	+	endif
1051	+	endif
1052	+
1053	+	if (i_is_Quadrupole) then
1054	+	if (j_is_Charge) then
1055	+	if (screeningMethod .eq. DAMPED) then
1056	+	f0 = derfc(dampingAlpha*rij)
1057	+	varEXP = exp(-alpha2*rij*rij)
1058	+	f1 = alphaPi*rij*varEXP + f0
1059	+	f2 = alphaPi*2.0d0*alpha2*varEXP
1060	+	f3 = f2*rij*rij*rij
1061	+	f4 = 2.0d0*alpha2*f2*rij
1062	+	endif
1063	+
1064	+	ri2 = riji * riji
1065	+	ri3 = ri2 * riji
1066	+	ri4 = ri2 * ri2
1067	+	cx2 = cx_i * cx_i
1068	+	cy2 = cy_i * cy_i
1069	+	cz2 = cz_i * cz_i
1070	+
1071	+	pref = pre14 * q_j / 3.0d0
1072	+	pot_term = ri3 * (qxx_i * (3.0d0*cx2 - 1.0d0) + &
1073	+	qyy_i * (3.0d0*cy2 - 1.0d0) + &
1074	+	qzz_i * (3.0d0*cz2 - 1.0d0))
1075	+	vterm = pref * (pot_term*f1 + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f2)
1076	+	vpair = vpair + vterm
1077	+	epot = epot + sw*vterm
1078	+
1079	+	dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + &
1080	+	sw*pref*ri4 * ( &
1081	+	qxx_i*(2.0d0*cx_i*ux_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
1082	+	qyy_i*(2.0d0*cy_i*uy_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
1083	+	qzz_i*(2.0d0*cz_i*uz_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) ) &
1084	+	+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1085	+	dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + &
1086	+	sw*pref*ri4 * ( &
1087	+	qxx_i*(2.0d0*cx_i*ux_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
1088	+	qyy_i*(2.0d0*cy_i*uy_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
1089	+	qzz_i*(2.0d0*cz_i*uz_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) ) &
1090	+	+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1091	+	dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + &
1092	+	sw*pref*ri4 * ( &
1093	+	qxx_i*(2.0d0*cx_i*ux_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
1094	+	qyy_i*(2.0d0*cy_i*uy_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
1095	+	qzz_i*(2.0d0*cz_i*uz_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) ) &
1096	+	+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1097	+
1098	+	dudux_i(1) = dudux_i(1) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*xhat) &
1099	+	* (3.0d0*f1 + f3) )
1100	+	dudux_i(2) = dudux_i(2) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*yhat) &
1101	+	* (3.0d0*f1 + f3) )
1102	+	dudux_i(3) = dudux_i(3) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*zhat) &
1103	+	* (3.0d0*f1 + f3) )
1104	+
1105	+	duduy_i(1) = duduy_i(1) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*xhat) &
1106	+	* (3.0d0*f1 + f3) )
1107	+	duduy_i(2) = duduy_i(2) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*yhat) &
1108	+	* (3.0d0*f1 + f3) )
1109	+	duduy_i(3) = duduy_i(3) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*zhat) &
1110	+	* (3.0d0*f1 + f3) )
1111	+
1112	+	duduz_i(1) = duduz_i(1) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*xhat) &
1113	+	* (3.0d0*f1 + f3) )
1114	+	duduz_i(2) = duduz_i(2) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*yhat) &
1115	+	* (3.0d0*f1 + f3) )
1116	+	duduz_i(3) = duduz_i(3) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*zhat) &
1117	+	* (3.0d0*f1 + f3) )
1118	+
1119	+	endif
1120	+	endif
1121	+
1122	+
1123		if (do_pot) then
1124		#ifdef IS_MPI
1125	<	pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
1126	<	pot_col(atom2) = pot_col(atom2) + 0.5d0*epot
1125	>	pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot
1126	>	pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot
1127		#else
1128		pot = pot + epot
1129		#endif
1130		endif
1131	<
1131	>
1132		#ifdef IS_MPI
1133		f_Row(1,atom1) = f_Row(1,atom1) + dudx
1134		f_Row(2,atom1) = f_Row(2,atom1) + dudy
1135		f_Row(3,atom1) = f_Row(3,atom1) + dudz
1136	<
1136	>
1137		f_Col(1,atom2) = f_Col(1,atom2) - dudx
1138		f_Col(2,atom2) = f_Col(2,atom2) - dudy
1139		f_Col(3,atom2) = f_Col(3,atom2) - dudz
1140	<
1140	>
1141		if (i_is_Dipole .or. i_is_Quadrupole) then
1142	<	t_Row(1,atom1) = t_Row(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1143	<	t_Row(2,atom1) = t_Row(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1144	<	t_Row(3,atom1) = t_Row(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1142	>	t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1143	>	t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1144	>	t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1145		endif
1146	+	if (i_is_Quadrupole) then
1147	+	t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1148	+	t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1149	+	t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1150
1151	+	t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1152	+	t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1153	+	t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1154	+	endif
1155	+
1156		if (j_is_Dipole .or. j_is_Quadrupole) then
1157	<	t_Col(1,atom2) = t_Col(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1158	<	t_Col(2,atom2) = t_Col(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1159	<	t_Col(3,atom2) = t_Col(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1157	>	t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1158	>	t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1159	>	t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1160		endif
1161	+	if (j_is_Quadrupole) then
1162	+	t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1163	+	t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1164	+	t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1165
1166	+	t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1167	+	t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1168	+	t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1169	+	endif
1170	+
1171		#else
1172		f(1,atom1) = f(1,atom1) + dudx
1173		f(2,atom1) = f(2,atom1) + dudy
1174		f(3,atom1) = f(3,atom1) + dudz
1175	<
1175	>
1176		f(1,atom2) = f(1,atom2) - dudx
1177		f(2,atom2) = f(2,atom2) - dudy
1178		f(3,atom2) = f(3,atom2) - dudz
1179	<
1179	>
1180		if (i_is_Dipole .or. i_is_Quadrupole) then
1181	<	t(1,atom1) = t(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1182	<	t(2,atom1) = t(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1183	<	t(3,atom1) = t(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1181	>	t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1182	>	t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1183	>	t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1184		endif
1185	<
1185	>	if (i_is_Quadrupole) then
1186	>	t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1187	>	t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1188	>	t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1189	>
1190	>	t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1191	>	t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1192	>	t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1193	>	endif
1194	>
1195		if (j_is_Dipole .or. j_is_Quadrupole) then
1196	<	t(1,atom2) = t(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1197	<	t(2,atom2) = t(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1198	<	t(3,atom2) = t(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1196	>	t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1197	>	t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1198	>	t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1199		endif
1200	+	if (j_is_Quadrupole) then
1201	+	t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1202	+	t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1203	+	t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1204	+
1205	+	t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1206	+	t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1207	+	t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1208	+	endif
1209	+
1210		#endif
1211	<
1211	>
1212		#ifdef IS_MPI
1213		id1 = AtomRowToGlobal(atom1)
1214		id2 = AtomColToGlobal(atom2)
#	Line 624 | Line 1218 | contains
1218		#endif
1219
1220		if (molMembershipList(id1) .ne. molMembershipList(id2)) then
1221	<
1221	>
1222		fpair(1) = fpair(1) + dudx
1223		fpair(2) = fpair(2) + dudy
1224		fpair(3) = fpair(3) + dudz
#	Line 633 | Line 1227 | contains
1227
1228		return
1229		end subroutine doElectrostaticPair
1230	<
1230	>
1231	>	subroutine destroyElectrostaticTypes()
1232	>
1233	>	if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1234	>
1235	>	end subroutine destroyElectrostaticTypes
1236	>
1237	>	subroutine self_self(atom1, eFrame, mypot, t, do_pot)
1238	>	logical, intent(in) :: do_pot
1239	>	integer, intent(in) :: atom1
1240	>	integer :: atid1
1241	>	real(kind=dp), dimension(9,nLocal) :: eFrame
1242	>	real(kind=dp), dimension(3,nLocal) :: t
1243	>	real(kind=dp) :: mu1, c1
1244	>	real(kind=dp) :: preVal, epot, mypot
1245	>	real(kind=dp) :: eix, eiy, eiz
1246	>
1247	>	! this is a local only array, so we use the local atom type id's:
1248	>	atid1 = atid(atom1)
1249	>
1250	>	if (.not.summationMethodChecked) then
1251	>	call checkSummationMethod()
1252	>	endif
1253	>
1254	>	if (summationMethod .eq. REACTION_FIELD) then
1255	>	if (ElectrostaticMap(atid1)%is_Dipole) then
1256	>	mu1 = getDipoleMoment(atid1)
1257	>
1258	>	preVal = pre22 * preRF2 * mu1*mu1
1259	>	mypot = mypot - 0.5d0*preVal
1260	>
1261	>	! The self-correction term adds into the reaction field vector
1262	>
1263	>	eix = preVal * eFrame(3,atom1)
1264	>	eiy = preVal * eFrame(6,atom1)
1265	>	eiz = preVal * eFrame(9,atom1)
1266	>
1267	>	! once again, this is self-self, so only the local arrays are needed
1268	>	! even for MPI jobs:
1269	>
1270	>	t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1271	>	eFrame(9,atom1)*eiy
1272	>	t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1273	>	eFrame(3,atom1)*eiz
1274	>	t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1275	>	eFrame(6,atom1)*eix
1276	>
1277	>	endif
1278	>
1279	>	elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. &
1280	>	(summationMethod .eq. SHIFTED_POTENTIAL) ) then
1281	>	if (ElectrostaticMap(atid1)%is_Charge) then
1282	>	c1 = getCharge(atid1)
1283	>
1284	>	if (screeningMethod .eq. DAMPED) then
1285	>	mypot = mypot - (f0c * rcuti * 0.5d0 + &
1286	>	dampingAlpha*invRootPi) * c1 * c1
1287	>
1288	>	else
1289	>	mypot = mypot - (rcuti * 0.5d0 * c1 * c1)
1290	>
1291	>	endif
1292	>	endif
1293	>	endif
1294	>
1295	>	return
1296	>	end subroutine self_self
1297	>
1298	>	subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, &
1299	>	f, t, do_pot)
1300	>	logical, intent(in) :: do_pot
1301	>	integer, intent(in) :: atom1
1302	>	integer, intent(in) :: atom2
1303	>	logical :: i_is_Charge, j_is_Charge
1304	>	logical :: i_is_Dipole, j_is_Dipole
1305	>	integer :: atid1
1306	>	integer :: atid2
1307	>	real(kind=dp), intent(in) :: rij
1308	>	real(kind=dp), intent(in) :: sw
1309	>	real(kind=dp), intent(in), dimension(3) :: d
1310	>	real(kind=dp), intent(inout) :: vpair
1311	>	real(kind=dp), dimension(9,nLocal) :: eFrame
1312	>	real(kind=dp), dimension(3,nLocal) :: f
1313	>	real(kind=dp), dimension(3,nLocal) :: t
1314	>	real (kind = dp), dimension(3) :: duduz_i
1315	>	real (kind = dp), dimension(3) :: duduz_j
1316	>	real (kind = dp), dimension(3) :: uz_i
1317	>	real (kind = dp), dimension(3) :: uz_j
1318	>	real(kind=dp) :: q_i, q_j, mu_i, mu_j
1319	>	real(kind=dp) :: xhat, yhat, zhat
1320	>	real(kind=dp) :: ct_i, ct_j
1321	>	real(kind=dp) :: ri2, ri3, riji, vterm
1322	>	real(kind=dp) :: pref, preVal, rfVal, myPot
1323	>	real(kind=dp) :: dudx, dudy, dudz, dudr
1324	>
1325	>	if (.not.summationMethodChecked) then
1326	>	call checkSummationMethod()
1327	>	endif
1328	>
1329	>	dudx = 0.0d0
1330	>	dudy = 0.0d0
1331	>	dudz = 0.0d0
1332	>
1333	>	riji = 1.0d0/rij
1334	>
1335	>	xhat = d(1) * riji
1336	>	yhat = d(2) * riji
1337	>	zhat = d(3) * riji
1338	>
1339	>	! this is a local only array, so we use the local atom type id's:
1340	>	atid1 = atid(atom1)
1341	>	atid2 = atid(atom2)
1342	>	i_is_Charge = ElectrostaticMap(atid1)%is_Charge
1343	>	j_is_Charge = ElectrostaticMap(atid2)%is_Charge
1344	>	i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
1345	>	j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole
1346	>
1347	>	if (i_is_Charge.and.j_is_Charge) then
1348	>	q_i = ElectrostaticMap(atid1)%charge
1349	>	q_j = ElectrostaticMap(atid2)%charge
1350	>
1351	>	preVal = pre11 * q_i * q_j
1352	>	rfVal = preRF*rij*rij
1353	>	vterm = preVal * rfVal
1354	>
1355	>	myPot = myPot + sw*vterm
1356	>
1357	>	dudr  = sw*preVal * 2.0d0*rfVal*riji
1358	>
1359	>	dudx = dudx + dudr * xhat
1360	>	dudy = dudy + dudr * yhat
1361	>	dudz = dudz + dudr * zhat
1362	>
1363	>	elseif (i_is_Charge.and.j_is_Dipole) then
1364	>	q_i = ElectrostaticMap(atid1)%charge
1365	>	mu_j = ElectrostaticMap(atid2)%dipole_moment
1366	>	uz_j(1) = eFrame(3,atom2)
1367	>	uz_j(2) = eFrame(6,atom2)
1368	>	uz_j(3) = eFrame(9,atom2)
1369	>	ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
1370	>
1371	>	ri2 = riji * riji
1372	>	ri3 = ri2 * riji
1373	>
1374	>	pref = pre12 * q_i * mu_j
1375	>	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
1376	>	myPot = myPot + sw*vterm
1377	>
1378	>	dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1379	>	- preRF2*uz_j(1) )
1380	>	dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1381	>	- preRF2*uz_j(2) )
1382	>	dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1383	>	- preRF2*uz_j(3) )
1384	>
1385	>	duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
1386	>	duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij )
1387	>	duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij )
1388	>
1389	>	elseif (i_is_Dipole.and.j_is_Charge) then
1390	>	mu_i = ElectrostaticMap(atid1)%dipole_moment
1391	>	q_j = ElectrostaticMap(atid2)%charge
1392	>	uz_i(1) = eFrame(3,atom1)
1393	>	uz_i(2) = eFrame(6,atom1)
1394	>	uz_i(3) = eFrame(9,atom1)
1395	>	ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
1396	>
1397	>	ri2 = riji * riji
1398	>	ri3 = ri2 * riji
1399	>
1400	>	pref = pre12 * q_j * mu_i
1401	>	vterm = pref * ct_i * ( ri2 - preRF2*rij )
1402	>	myPot = myPot + sw*vterm
1403	>
1404	>	dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1405	>	- preRF2*uz_i(1) )
1406	>	dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1407	>	- preRF2*uz_i(2) )
1408	>	dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1409	>	- preRF2*uz_i(3) )
1410	>
1411	>	duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )
1412	>	duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij )
1413	>	duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij )
1414	>
1415	>	endif
1416	>
1417	>
1418	>	! accumulate the forces and torques resulting from the self term
1419	>	f(1,atom1) = f(1,atom1) + dudx
1420	>	f(2,atom1) = f(2,atom1) + dudy
1421	>	f(3,atom1) = f(3,atom1) + dudz
1422	>
1423	>	f(1,atom2) = f(1,atom2) - dudx
1424	>	f(2,atom2) = f(2,atom2) - dudy
1425	>	f(3,atom2) = f(3,atom2) - dudz
1426	>
1427	>	if (i_is_Dipole) then
1428	>	t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1429	>	t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1430	>	t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1431	>	elseif (j_is_Dipole) then
1432	>	t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1433	>	t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1434	>	t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1435	>	endif
1436	>
1437	>	return
1438	>	end subroutine rf_self_excludes
1439	>
1440		end module electrostatic_module

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