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

Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2095 by gezelter, Wed Mar 9 15:44:59 2005 UTC vs.
Revision 2715 by chrisfen, Sun Apr 16 02:51:16 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
69	<	real(kind=dp), parameter :: pre12 = 69.13291783_dp
70	<	real(kind=dp), parameter :: pre22 = 14.39289874_dp
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
72	>	!! Dipole-Dipole, assuming dipoles are measured in debyes
73	>	real(kind=dp), parameter :: pre22 = 14.39325_dp
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
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 66 | 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 82 | Line 152 | contains
152		type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap
153
154		contains
155	+
156	+	subroutine setElectrostaticSummationMethod(the_ESM)
157	+	integer, intent(in) :: the_ESM
158	+
159	+	if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then
160	+	call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method")
161	+	endif
162
163	+	summationMethod = the_ESM
164	+
165	+	end subroutine setElectrostaticSummationMethod
166	+
167	+	subroutine setScreeningMethod(the_SM)
168	+	integer, intent(in) :: the_SM
169	+	screeningMethod = the_SM
170	+	end subroutine setScreeningMethod
171	+
172	+	subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw)
173	+	real(kind=dp), intent(in) :: thisRcut
174	+	real(kind=dp), intent(in) :: thisRsw
175	+	defaultCutoff = thisRcut
176	+	defaultCutoff2 = defaultCutoff*defaultCutoff
177	+	rrf = defaultCutoff
178	+	rt = thisRsw
179	+	haveDefaultCutoff = .true.
180	+	end subroutine setElectrostaticCutoffRadius
181	+
182	+	subroutine setDampingAlpha(thisAlpha)
183	+	real(kind=dp), intent(in) :: thisAlpha
184	+	dampingAlpha = thisAlpha
185	+	alpha2 = dampingAlpha*dampingAlpha
186	+	haveDampingAlpha = .true.
187	+	end subroutine setDampingAlpha
188	+
189	+	subroutine setReactionFieldDielectric(thisDielectric)
190	+	real(kind=dp), intent(in) :: thisDielectric
191	+	dielectric = thisDielectric
192	+	haveDielectric = .true.
193	+	end subroutine setReactionFieldDielectric
194	+
195	+	subroutine buildElectroSplines()
196	+	end subroutine buildElectroSplines
197	+
198		subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
199	<	is_SplitDipole, is_Quadrupole, status)
200	<
199	>	is_SplitDipole, is_Quadrupole, is_Tap, status)
200	>
201		integer, intent(in) :: c_ident
202		logical, intent(in) :: is_Charge
203		logical, intent(in) :: is_Dipole
204		logical, intent(in) :: is_SplitDipole
205		logical, intent(in) :: is_Quadrupole
206	+	logical, intent(in) :: is_Tap
207		integer, intent(out) :: status
208		integer :: nAtypes, myATID, i, j
209
210		status = 0
211		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
212	<
212	>
213		!! Be simple-minded and assume that we need an ElectrostaticMap that
214		!! is the same size as the total number of atom types
215
216		if (.not.allocated(ElectrostaticMap)) then
217	<
217	>
218		nAtypes = getSize(atypes)
219	<
219	>
220		if (nAtypes == 0) then
221		status = -1
222		return
223		end if
224	<
224	>
225		if (.not. allocated(ElectrostaticMap)) then
226		allocate(ElectrostaticMap(nAtypes))
227		endif
228	<
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 127 | 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		end subroutine newElectrostaticType
246
247		subroutine setCharge(c_ident, charge, status)
#	Line 155 | Line 269 | contains
269		call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!")
270		status = -1
271		return
272	<	endif
272	>	endif
273
274		ElectrostaticMap(myATID)%charge = charge
275		end subroutine setCharge
#	Line 246 | Line 360 | contains
360		status = -1
361		return
362		endif
363	<
363	>
364		do i = 1, 3
365	<	ElectrostaticMap(myATID)%quadrupole_moments(i) = &
366	<	quadrupole_moments(i)
367	<	enddo
365	>	ElectrostaticMap(myATID)%quadrupole_moments(i) = &
366	>	quadrupole_moments(i)
367	>	enddo
368
369		end subroutine setQuadrupoleMoments
370
371	<
371	>
372		function getCharge(atid) result (c)
373		integer, intent(in) :: atid
374		integer :: localError
375		real(kind=dp) :: c
376	<
376	>
377		if (.not.allocated(ElectrostaticMap)) then
378		call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!")
379		return
380		end if
381	<
381	>
382		if (.not.ElectrostaticMap(atid)%is_Charge) then
383		call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!")
384		return
385		endif
386	<
386	>
387		c = ElectrostaticMap(atid)%charge
388		end function getCharge
389
#	Line 277 | Line 391 | contains
391		integer, intent(in) :: atid
392		integer :: localError
393		real(kind=dp) :: dm
394	<
394	>
395		if (.not.allocated(ElectrostaticMap)) then
396		call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!")
397		return
398		end if
399	<
399	>
400		if (.not.ElectrostaticMap(atid)%is_Dipole) then
401		call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!")
402		return
403		endif
404	<
404	>
405		dm = ElectrostaticMap(atid)%dipole_moment
406		end function getDipoleMoment
407
408	<	subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
408	>	subroutine checkSummationMethod()
409	>
410	>	if (.not.haveDefaultCutoff) then
411	>	call handleError("checkSummationMethod", "no Default Cutoff set!")
412	>	endif
413	>
414	>	rcuti = 1.0d0 / defaultCutoff
415	>	rcuti2 = rcuti*rcuti
416	>	rcuti3 = rcuti2*rcuti
417	>	rcuti4 = rcuti2*rcuti2
418	>
419	>	if (screeningMethod .eq. DAMPED) then
420	>	if (.not.haveDampingAlpha) then
421	>	call handleError("checkSummationMethod", "no Damping Alpha set!")
422	>	endif
423	>
424	>	if (.not.haveDefaultCutoff) then
425	>	call handleError("checkSummationMethod", "no Default Cutoff set!")
426	>	endif
427	>
428	>	constEXP = exp(-alpha2*defaultCutoff2)
429	>	invRootPi = 0.56418958354775628695d0
430	>	alphaPi = 2.0d0*dampingAlpha*invRootPi
431	>	f0c = derfc(dampingAlpha*defaultCutoff)
432	>	f1c = alphaPi*defaultCutoff*constEXP + f0c
433	>	f2c = alphaPi*2.0d0*alpha2*constEXP
434	>	f3c = alphaPi*2.0d0*alpha2*constEXP*defaultCutoff2*defaultCutoff
435	>	endif
436	>
437	>	if (summationMethod .eq. REACTION_FIELD) then
438	>	if (haveDielectric) then
439	>	defaultCutoff2 = defaultCutoff*defaultCutoff
440	>	preRF = (dielectric-1.0d0) / &
441	>	((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff)
442	>	preRF2 = 2.0d0*preRF
443	>	else
444	>	call handleError("checkSummationMethod", "Dielectric not set")
445	>	endif
446	>
447	>	endif
448	>
449	>	summationMethodChecked = .true.
450	>	end subroutine checkSummationMethod
451	>
452	>
453	>	subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, &
454		vpair, fpair, pot, eFrame, f, t, do_pot)
455	<
455	>
456		logical, intent(in) :: do_pot
457	<
457	>
458		integer, intent(in) :: atom1, atom2
459		integer :: localError
460
461	<	real(kind=dp), intent(in) :: rij, r2, sw
461	>	real(kind=dp), intent(in) :: rij, r2, sw, rcut
462		real(kind=dp), intent(in), dimension(3) :: d
463		real(kind=dp), intent(inout) :: vpair
464	<	real(kind=dp), intent(inout), dimension(3) :: fpair
464	>	real(kind=dp), intent(inout), dimension(3) :: fpair
465
466		real( kind = dp ) :: pot
467		real( kind = dp ), dimension(9,nLocal) :: eFrame
468		real( kind = dp ), dimension(3,nLocal) :: f
469	+	real( kind = dp ), dimension(3,nLocal) :: felec
470		real( kind = dp ), dimension(3,nLocal) :: t
311	–
312	–	real (kind = dp), dimension(3) :: ul_i
313	–	real (kind = dp), dimension(3) :: ul_j
471
472	+	real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
473	+	real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j
474	+	real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i
475	+	real (kind = dp), dimension(3) :: dudux_j, duduy_j, duduz_j
476	+
477		logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole
478		logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole
479	+	logical :: i_is_Tap, j_is_Tap
480		integer :: me1, me2, id1, id2
481		real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j
482	<	real (kind=dp) :: ct_i, ct_j, ct_ij, a1
483	<	real (kind=dp) :: riji, ri2, ri3, ri4
484	<	real (kind=dp) :: pref, vterm, epot, dudr
482	>	real (kind=dp) :: qxx_i, qyy_i, qzz_i
483	>	real (kind=dp) :: qxx_j, qyy_j, qzz_j
484	>	real (kind=dp) :: cx_i, cy_i, cz_i
485	>	real (kind=dp) :: cx_j, cy_j, cz_j
486	>	real (kind=dp) :: cx2, cy2, cz2
487	>	real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1
488	>	real (kind=dp) :: riji, ri, ri2, ri3, ri4
489	>	real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
490	>	real (kind=dp) :: xhat, yhat, zhat
491		real (kind=dp) :: dudx, dudy, dudz
492	<	real (kind=dp) :: drdxj, drdyj, drdzj
493	<	real (kind=dp) :: duduix, duduiy, duduiz, dudujx, dudujy, dudujz
492	>	real (kind=dp) :: scale, sc2, bigR
493	>	real (kind=dp) :: varEXP
494	>	real (kind=dp) :: pot_term
495	>	real (kind=dp) :: preVal, rfVal
496	>	real (kind=dp) :: f13, f134
497
326	–
498		if (.not.allocated(ElectrostaticMap)) then
499		call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
500		return
501		end if
502
503	+	if (.not.summationMethodChecked) then
504	+	call checkSummationMethod()
505	+	endif
506	+
507		#ifdef IS_MPI
508		me1 = atid_Row(atom1)
509		me2 = atid_Col(atom2)
#	Line 340 | Line 515 | contains
515		!! some variables we'll need independent of electrostatic type:
516
517		riji = 1.0d0 / rij
518	+
519	+	xhat = d(1) * riji
520	+	yhat = d(2) * riji
521	+	zhat = d(3) * riji
522
344	–	!! these are also useful as the unit vector of \vec{r}
345	–	!! \hat{r} = \vec{r} / r =   {(x_j-x_i) / r, (y_j-y_i)/r, (z_j-z_i)/r}
346	–
347	–	drdxj = d(1) * riji
348	–	drdyj = d(2) * riji
349	–	drdzj = d(3) * riji
350	–
523		!! logicals
352	–
524		i_is_Charge = ElectrostaticMap(me1)%is_Charge
525		i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
526		i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole
527		i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole
528	+	i_is_Tap = ElectrostaticMap(me1)%is_Tap
529
530		j_is_Charge = ElectrostaticMap(me2)%is_Charge
531		j_is_Dipole = ElectrostaticMap(me2)%is_Dipole
532		j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole
533		j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole
534	+	j_is_Tap = ElectrostaticMap(me2)%is_Tap
535
536		if (i_is_Charge) then
537		q_i = ElectrostaticMap(me1)%charge
538		endif
539	<
539	>
540		if (i_is_Dipole) then
541		mu_i = ElectrostaticMap(me1)%dipole_moment
542		#ifdef IS_MPI
543	<	ul_i(1) = eFrame_Row(3,atom1)
544	<	ul_i(2) = eFrame_Row(6,atom1)
545	<	ul_i(3) = eFrame_Row(9,atom1)
543	>	uz_i(1) = eFrame_Row(3,atom1)
544	>	uz_i(2) = eFrame_Row(6,atom1)
545	>	uz_i(3) = eFrame_Row(9,atom1)
546		#else
547	<	ul_i(1) = eFrame(3,atom1)
548	<	ul_i(2) = eFrame(6,atom1)
549	<	ul_i(3) = eFrame(9,atom1)
547	>	uz_i(1) = eFrame(3,atom1)
548	>	uz_i(2) = eFrame(6,atom1)
549	>	uz_i(3) = eFrame(9,atom1)
550		#endif
551	<	ct_i = ul_i(1)*drdxj + ul_i(2)*drdyj + ul_i(3)*drdzj
551	>	ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
552
553		if (i_is_SplitDipole) then
554		d_i = ElectrostaticMap(me1)%split_dipole_distance
555		endif
556	<
556	>
557		endif
558
559	+	if (i_is_Quadrupole) then
560	+	qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1)
561	+	qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2)
562	+	qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3)
563	+	#ifdef IS_MPI
564	+	ux_i(1) = eFrame_Row(1,atom1)
565	+	ux_i(2) = eFrame_Row(4,atom1)
566	+	ux_i(3) = eFrame_Row(7,atom1)
567	+	uy_i(1) = eFrame_Row(2,atom1)
568	+	uy_i(2) = eFrame_Row(5,atom1)
569	+	uy_i(3) = eFrame_Row(8,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	+	ux_i(1) = eFrame(1,atom1)
575	+	ux_i(2) = eFrame(4,atom1)
576	+	ux_i(3) = eFrame(7,atom1)
577	+	uy_i(1) = eFrame(2,atom1)
578	+	uy_i(2) = eFrame(5,atom1)
579	+	uy_i(3) = eFrame(8,atom1)
580	+	uz_i(1) = eFrame(3,atom1)
581	+	uz_i(2) = eFrame(6,atom1)
582	+	uz_i(3) = eFrame(9,atom1)
583	+	#endif
584	+	cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat
585	+	cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat
586	+	cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
587	+	endif
588	+
589		if (j_is_Charge) then
590		q_j = ElectrostaticMap(me2)%charge
591		endif
592	<
592	>
593		if (j_is_Dipole) then
594		mu_j = ElectrostaticMap(me2)%dipole_moment
595		#ifdef IS_MPI
596	<	ul_j(1) = eFrame_Col(3,atom2)
597	<	ul_j(2) = eFrame_Col(6,atom2)
598	<	ul_j(3) = eFrame_Col(9,atom2)
596	>	uz_j(1) = eFrame_Col(3,atom2)
597	>	uz_j(2) = eFrame_Col(6,atom2)
598	>	uz_j(3) = eFrame_Col(9,atom2)
599		#else
600	<	ul_j(1) = eFrame(3,atom2)
601	<	ul_j(2) = eFrame(6,atom2)
602	<	ul_j(3) = eFrame(9,atom2)
600	>	uz_j(1) = eFrame(3,atom2)
601	>	uz_j(2) = eFrame(6,atom2)
602	>	uz_j(3) = eFrame(9,atom2)
603		#endif
604	<	ct_j = ul_j(1)*drdxj + ul_j(2)*drdyj + ul_j(3)*drdzj
604	>	ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
605
606		if (j_is_SplitDipole) then
607		d_j = ElectrostaticMap(me2)%split_dipole_distance
608		endif
609		endif
610
611	+	if (j_is_Quadrupole) then
612	+	qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1)
613	+	qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2)
614	+	qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3)
615	+	#ifdef IS_MPI
616	+	ux_j(1) = eFrame_Col(1,atom2)
617	+	ux_j(2) = eFrame_Col(4,atom2)
618	+	ux_j(3) = eFrame_Col(7,atom2)
619	+	uy_j(1) = eFrame_Col(2,atom2)
620	+	uy_j(2) = eFrame_Col(5,atom2)
621	+	uy_j(3) = eFrame_Col(8,atom2)
622	+	uz_j(1) = eFrame_Col(3,atom2)
623	+	uz_j(2) = eFrame_Col(6,atom2)
624	+	uz_j(3) = eFrame_Col(9,atom2)
625	+	#else
626	+	ux_j(1) = eFrame(1,atom2)
627	+	ux_j(2) = eFrame(4,atom2)
628	+	ux_j(3) = eFrame(7,atom2)
629	+	uy_j(1) = eFrame(2,atom2)
630	+	uy_j(2) = eFrame(5,atom2)
631	+	uy_j(3) = eFrame(8,atom2)
632	+	uz_j(1) = eFrame(3,atom2)
633	+	uz_j(2) = eFrame(6,atom2)
634	+	uz_j(3) = eFrame(9,atom2)
635	+	#endif
636	+	cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat
637	+	cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
638	+	cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
639	+	endif
640	+
641		epot = 0.0_dp
642		dudx = 0.0_dp
643		dudy = 0.0_dp
644		dudz = 0.0_dp
645
646	<	duduix = 0.0_dp
647	<	duduiy = 0.0_dp
648	<	duduiz = 0.0_dp
646	>	dudux_i = 0.0_dp
647	>	duduy_i = 0.0_dp
648	>	duduz_i = 0.0_dp
649
650	<	dudujx = 0.0_dp
651	<	dudujy = 0.0_dp
652	<	dudujz = 0.0_dp
650	>	dudux_j = 0.0_dp
651	>	duduy_j = 0.0_dp
652	>	duduz_j = 0.0_dp
653
654		if (i_is_Charge) then
655
656		if (j_is_Charge) then
657	<
658	<	vterm = pre11 * q_i * q_j * riji
657	>	if (screeningMethod .eq. DAMPED) then
658	>	f0 = derfc(dampingAlpha*rij)
659	>	varEXP = exp(-alpha2*rij*rij)
660	>	f1 = alphaPi*rij*varEXP + f0
661	>	endif
662	>
663	>	preVal = pre11 * q_i * q_j
664	>
665	>	if (summationMethod .eq. SHIFTED_POTENTIAL) then
666	>	vterm = preVal * (riji*f0 - rcuti*f0c)
667	>
668	>	dudr  = -sw * preVal * riji * riji * f1
669	>
670	>	elseif (summationMethod .eq. SHIFTED_FORCE) then
671	>	vterm = preVal * ( riji*f0 - rcuti*f0c + &
672	>	f1c*rcuti2*(rij-defaultCutoff) )
673	>
674	>	dudr  = -sw*preVal * (riji*riji*f1 - rcuti2*f1c)
675	>
676	>	elseif (summationMethod .eq. REACTION_FIELD) then
677	>	rfVal = preRF*rij*rij
678	>	vterm = preVal * ( riji + rfVal )
679	>
680	>	dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
681	>
682	>	else
683	>	vterm = preVal * riji*f0
684	>
685	>	dudr  = - sw * preVal * riji*riji*f1
686	>
687	>	endif
688	>
689		vpair = vpair + vterm
690		epot = epot + sw*vterm
691
692	<	dudr  = - sw * vterm * riji
692	>	dudx = dudx + dudr * xhat
693	>	dudy = dudy + dudr * yhat
694	>	dudz = dudz + dudr * zhat
695
431	–	dudx = dudx + dudr * drdxj
432	–	dudy = dudy + dudr * drdyj
433	–	dudz = dudz + dudr * drdzj
434	–
696		endif
697
698		if (j_is_Dipole) then
699	+	if (screeningMethod .eq. DAMPED) then
700	+	f0 = derfc(dampingAlpha*rij)
701	+	varEXP = exp(-alpha2*rij*rij)
702	+	f1 = alphaPi*rij*varEXP + f0
703	+	f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij
704	+	endif
705
439	–	ri2 = riji * riji
440	–	ri3 = ri2 * riji
441	–
706		pref = pre12 * q_i * mu_j
443	–	vterm = pref * ct_j * riji * riji
444	–	vpair = vpair + vterm
445	–	epot = epot + sw * vterm
707
708	<	dudx = dudx + pref * sw * ri3 * ( ul_j(1) + 3.0d0 * ct_j * drdxj)
709	<	dudy = dudy + pref * sw * ri3 * ( ul_j(2) + 3.0d0 * ct_j * drdyj)
710	<	dudz = dudz + pref * sw * ri3 * ( ul_j(3) + 3.0d0 * ct_j * drdzj)
708	>	if (summationMethod .eq. REACTION_FIELD) then
709	>	ri2 = riji * riji
710	>	ri3 = ri2 * riji
711	>
712	>	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
713	>	vpair = vpair + vterm
714	>	epot = epot + sw*vterm
715	>
716	>	!! this has a + sign in the () because the rij vector is
717	>	!! r_j - r_i and the charge-dipole potential takes the origin
718	>	!! as the point dipole, which is atom j in this case.
719	>
720	>	dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - &
721	>	preRF2*uz_j(1) )
722	>	dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - &
723	>	preRF2*uz_j(2) )
724	>	dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - &
725	>	preRF2*uz_j(3) )
726	>	duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij )
727	>	duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij )
728	>	duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij )
729
730	<	dudujx = dudujx - pref * sw * ri2 * drdxj
731	<	dudujy = dudujy - pref * sw * ri2 * drdyj
732	<	dudujz = dudujz - pref * sw * ri2 * drdzj
733	<
730	>	else
731	>	if (j_is_SplitDipole) then
732	>	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
733	>	ri = 1.0_dp / BigR
734	>	scale = rij * ri
735	>	else
736	>	ri = riji
737	>	scale = 1.0_dp
738	>	endif
739	>
740	>	ri2 = ri * ri
741	>	ri3 = ri2 * ri
742	>	sc2 = scale * scale
743	>
744	>	pot_term =  ri2 * scale * f1
745	>	vterm = - pref * ct_j * pot_term
746	>	vpair = vpair + vterm
747	>	epot = epot + sw*vterm
748	>
749	>	!! this has a + sign in the () because the rij vector is
750	>	!! r_j - r_i and the charge-dipole potential takes the origin
751	>	!! as the point dipole, which is atom j in this case.
752	>
753	>	dudx = dudx - sw*pref * ri3 * ( uz_j(1)*f1 - &
754	>	ct_j*xhat*sc2*( 3.0d0*f1 + f3 ) )
755	>	dudy = dudy - sw*pref * ri3 * ( uz_j(2)*f1 - &
756	>	ct_j*yhat*sc2*( 3.0d0*f1 + f3 ) )
757	>	dudz = dudz - sw*pref * ri3 * ( uz_j(3)*f1 - &
758	>	ct_j*zhat*sc2*( 3.0d0*f1 + f3 ) )
759	>
760	>	duduz_j(1) = duduz_j(1) - sw*pref * pot_term * xhat
761	>	duduz_j(2) = duduz_j(2) - sw*pref * pot_term * yhat
762	>	duduz_j(3) = duduz_j(3) - sw*pref * pot_term * zhat
763	>
764	>	endif
765		endif
456	–	endif
457	–
458	–	if (i_is_Dipole) then
459	–
460	–	if (j_is_Charge) then
766
767	+	if (j_is_Quadrupole) then
768	+	if (screeningMethod .eq. DAMPED) then
769	+	f0 = derfc(dampingAlpha*rij)
770	+	varEXP = exp(-alpha2*rij*rij)
771	+	f1 = alphaPi*rij*varEXP + f0
772	+	f2 = alphaPi*2.0d0*alpha2*varEXP
773	+	f3 = f2*rij*rij*rij
774	+	f4 = 2.0d0*alpha2*f2*rij
775	+	endif
776	+
777		ri2 = riji * riji
778		ri3 = ri2 * riji
779	+	ri4 = ri2 * ri2
780	+	cx2 = cx_j * cx_j
781	+	cy2 = cy_j * cy_j
782	+	cz2 = cz_j * cz_j
783
784	<	pref = pre12 * q_j * mu_i
785	<	vterm = pref * ct_i * riji * riji
784	>	pref =  pre14 * q_i / 3.0_dp
785	>	pot_term = ri3*(qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
786	>	qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
787	>	qzz_j * (3.0_dp*cz2 - 1.0_dp))
788	>	vterm = pref * (pot_term*f1 + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f2)
789		vpair = vpair + vterm
790	<	epot = epot + sw * vterm
790	>	epot = epot + sw*vterm
791	>
792	>	dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + &
793	>	sw*pref*ri4 * ( &
794	>	qxx_j*(2.0_dp*cx_j*ux_j(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + &
795	>	qyy_j*(2.0_dp*cy_j*uy_j(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + &
796	>	qzz_j*(2.0_dp*cz_j*uz_j(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) ) &
797	>	+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
798	>	dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + &
799	>	sw*pref*ri4 * ( &
800	>	qxx_j*(2.0_dp*cx_j*ux_j(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + &
801	>	qyy_j*(2.0_dp*cy_j*uy_j(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + &
802	>	qzz_j*(2.0_dp*cz_j*uz_j(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) ) &
803	>	+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
804	>	dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + &
805	>	sw*pref*ri4 * ( &
806	>	qxx_j*(2.0_dp*cx_j*ux_j(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + &
807	>	qyy_j*(2.0_dp*cy_j*uy_j(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + &
808	>	qzz_j*(2.0_dp*cz_j*uz_j(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) ) &
809	>	+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
810	>
811	>	dudux_j(1) = dudux_j(1) + sw*pref*ri3*( (qxx_j*2.0_dp*cx_j*xhat) &
812	>	* (3.0d0*f1 + f3) )
813	>	dudux_j(2) = dudux_j(2) + sw*pref*ri3*( (qxx_j*2.0_dp*cx_j*yhat) &
814	>	* (3.0d0*f1 + f3) )
815	>	dudux_j(3) = dudux_j(3) + sw*pref*ri3*( (qxx_j*2.0_dp*cx_j*zhat) &
816	>	* (3.0d0*f1 + f3) )
817	>
818	>	duduy_j(1) = duduy_j(1) + sw*pref*ri3*( (qyy_j*2.0_dp*cy_j*xhat) &
819	>	* (3.0d0*f1 + f3) )
820	>	duduy_j(2) = duduy_j(2) + sw*pref*ri3*( (qyy_j*2.0_dp*cy_j*yhat) &
821	>	* (3.0d0*f1 + f3) )
822	>	duduy_j(3) = duduy_j(3) + sw*pref*ri3*( (qyy_j*2.0_dp*cy_j*zhat) &
823	>	* (3.0d0*f1 + f3) )
824	>
825	>	duduz_j(1) = duduz_j(1) + sw*pref*ri3*( (qzz_j*2.0_dp*cz_j*xhat) &
826	>	* (3.0d0*f1 + f3) )
827	>	duduz_j(2) = duduz_j(2) + sw*pref*ri3*( (qzz_j*2.0_dp*cz_j*yhat) &
828	>	* (3.0d0*f1 + f3) )
829	>	duduz_j(3) = duduz_j(3) + sw*pref*ri3*( (qzz_j*2.0_dp*cz_j*zhat) &
830	>	* (3.0d0*f1 + f3) )
831	>
832	>	endif
833	>	endif
834	>
835	>	if (i_is_Dipole) then
836
837	<	dudx = dudx + pref * sw * ri3 * ( ul_i(1) - 3.0d0 * ct_i * drdxj)
838	<	dudy = dudy + pref * sw * ri3 * ( ul_i(2) - 3.0d0 * ct_i * drdyj)
839	<	dudz = dudz + pref * sw * ri3 * ( ul_i(3) - 3.0d0 * ct_i * drdzj)
837	>	if (j_is_Charge) then
838	>	if (screeningMethod .eq. DAMPED) then
839	>	f0 = derfc(dampingAlpha*rij)
840	>	varEXP = exp(-alpha2*rij*rij)
841	>	f1 = alphaPi*rij*varEXP + f0
842	>	f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij
843	>	endif
844	>
845	>	pref = pre12 * q_j * mu_i
846	>
847	>	if (summationMethod .eq. SHIFTED_POTENTIAL) then
848	>	ri2 = riji * riji
849	>	ri3 = ri2 * riji
850	>
851	>	pot_term = ri2*f1 - rcuti2*f1c
852	>	vterm = pref * ct_i * pot_term
853	>	vpair = vpair + vterm
854	>	epot = epot + sw*vterm
855	>
856	>	dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) )
857	>	dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) )
858	>	dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) )
859	>
860	>	duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
861	>	duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
862	>	duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
863
864	<	duduix = duduix + pref * sw * ri2 * drdxj
865	<	duduiy = duduiy + pref * sw * ri2 * drdyj
866	<	duduiz = duduiz + pref * sw * ri2 * drdzj
477	<	endif
864	>	elseif (summationMethod .eq. SHIFTED_FORCE) then
865	>	ri2 = riji * riji
866	>	ri3 = ri2 * riji
867
868	+	!! might need a -(f1c-f0c) or dct_i/dr in the derivative term...
869	+	pot_term = ri2*f1 - rcuti2*f1c + &
870	+	(2.0d0*rcuti3*f1c + f2c)*( rij - defaultCutoff )
871	+	vterm = pref * ct_i * pot_term
872	+	vpair = vpair + vterm
873	+	epot = epot + sw*vterm
874	+
875	+	dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) &
876	+	- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
877	+	dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) &
878	+	- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
879	+	dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) &
880	+	- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
881	+
882	+	duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
883	+	duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
884	+	duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
885	+
886	+	elseif (summationMethod .eq. REACTION_FIELD) then
887	+	ri2 = riji * riji
888	+	ri3 = ri2 * riji
889	+
890	+	vterm = pref * ct_i * ( ri2 - preRF2*rij )
891	+	vpair = vpair + vterm
892	+	epot = epot + sw*vterm
893	+
894	+	dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - &
895	+	preRF2*uz_i(1) )
896	+	dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - &
897	+	preRF2*uz_i(2) )
898	+	dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - &
899	+	preRF2*uz_i(3) )
900	+
901	+	duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij )
902	+	duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij )
903	+	duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij )
904	+
905	+	else
906	+	if (i_is_SplitDipole) then
907	+	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
908	+	ri = 1.0_dp / BigR
909	+	scale = rij * ri
910	+	else
911	+	ri = riji
912	+	scale = 1.0_dp
913	+	endif
914	+
915	+	ri2 = ri * ri
916	+	ri3 = ri2 * ri
917	+	sc2 = scale * scale
918	+
919	+	pot_term = ri2 * f1 * scale
920	+	vterm = pref * ct_i * pot_term
921	+	vpair = vpair + vterm
922	+	epot = epot + sw*vterm
923	+
924	+	dudx = dudx + sw*pref * ri3 * ( uz_i(1)*f1 - &
925	+	ct_i*xhat*sc2*( 3.0d0*f1 + f3 ) )
926	+	dudy = dudy + sw*pref * ri3 * ( uz_i(2)*f1 - &
927	+	ct_i*yhat*sc2*( 3.0d0*f1 + f3 ) )
928	+	dudz = dudz + sw*pref * ri3 * ( uz_i(3)*f1 - &
929	+	ct_i*zhat*sc2*( 3.0d0*f1 + f3 ) )
930	+
931	+	duduz_i(1) = duduz_i(1) + sw*pref * pot_term * xhat
932	+	duduz_i(2) = duduz_i(2) + sw*pref * pot_term * yhat
933	+	duduz_i(3) = duduz_i(3) + sw*pref * pot_term * zhat
934	+	endif
935	+	endif
936	+
937		if (j_is_Dipole) then
938	+	if (screeningMethod .eq. DAMPED) then
939	+	f0 = derfc(dampingAlpha*rij)
940	+	varEXP = exp(-alpha2*rij*rij)
941	+	f1 = alphaPi*rij*varEXP + f0
942	+	f2 = alphaPi*2.0d0*alpha2*varEXP
943	+	f3 = f2*rij*rij*rij
944	+	f4 = 2.0d0*alpha2*f3*rij*rij
945	+	endif
946
947	<	ct_ij = ul_i(1)*ul_j(1) + ul_i(2)*ul_j(2) + ul_i(3)*ul_j(3)
947	>	ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
948	>
949		ri2 = riji * riji
950		ri3 = ri2 * riji
951		ri4 = ri2 * ri2
485	–
486	–	pref = pre22 * mu_i * mu_j
487	–	vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j)
488	–	vpair = vpair + vterm
489	–	epot = epot + sw * vterm
952
953	<	a1 = 5.0d0 * ct_i * ct_j - ct_ij
953	>	pref = pre22 * mu_i * mu_j
954
955	<	dudx = dudx + pref*sw*3.0d0*ri4*(a1*drdxj-ct_i*ul_j(1)-ct_j*ul_i(1))
956	<	dudy = dudy + pref*sw*3.0d0*ri4*(a1*drdyj-ct_i*ul_j(2)-ct_j*ul_i(2))
957	<	dudz = dudz + pref*sw*3.0d0*ri4*(a1*drdzj-ct_i*ul_j(3)-ct_j*ul_i(3))
955	>	if (summationMethod .eq. REACTION_FIELD) then
956	>	vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - &
957	>	preRF2*ct_ij )
958	>	vpair = vpair + vterm
959	>	epot = epot + sw*vterm
960	>
961	>	a1 = 5.0d0 * ct_i * ct_j - ct_ij
962	>
963	>	dudx = dudx + sw*pref*3.0d0*ri4 &
964	>	* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
965	>	dudy = dudy + sw*pref*3.0d0*ri4 &
966	>	* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
967	>	dudz = dudz + sw*pref*3.0d0*ri4 &
968	>	* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
969	>
970	>	duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
971	>	- preRF2*uz_j(1))
972	>	duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
973	>	- preRF2*uz_j(2))
974	>	duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
975	>	- preRF2*uz_j(3))
976	>	duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
977	>	- preRF2*uz_i(1))
978	>	duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
979	>	- preRF2*uz_i(2))
980	>	duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
981	>	- preRF2*uz_i(3))
982
983	<	duduix = duduix + pref*sw*ri3*(ul_j(1) - 3.0d0*ct_j*drdxj)
984	<	duduiy = duduiy + pref*sw*ri3*(ul_j(2) - 3.0d0*ct_j*drdyj)
985	<	duduiz = duduiz + pref*sw*ri3*(ul_j(3) - 3.0d0*ct_j*drdzj)
983	>	else
984	>	if (i_is_SplitDipole) then
985	>	if (j_is_SplitDipole) then
986	>	BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
987	>	else
988	>	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
989	>	endif
990	>	ri = 1.0_dp / BigR
991	>	scale = rij * ri
992	>	else
993	>	if (j_is_SplitDipole) then
994	>	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
995	>	ri = 1.0_dp / BigR
996	>	scale = rij * ri
997	>	else
998	>	ri = riji
999	>	scale = 1.0_dp
1000	>	endif
1001	>	endif
1002	>
1003	>	sc2 = scale * scale
1004
1005	<	dudujx = dudujx + pref*sw*ri3*(ul_i(1) - 3.0d0*ct_i*drdxj)
1006	<	dudujy = dudujy + pref*sw*ri3*(ul_i(2) - 3.0d0*ct_i*drdyj)
1007	<	dudujz = dudujz + pref*sw*ri3*(ul_i(3) - 3.0d0*ct_i*drdzj)
1005	>	pot_term = (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
1006	>	vterm = pref * ( ri3*pot_term*f1 + (ct_i * ct_j)*f2 )
1007	>	vpair = vpair + vterm
1008	>	epot = epot + sw*vterm
1009	>
1010	>	f13 = f1+f3
1011	>	f134 = f13 + f4
1012	>
1013	>	!!$             dudx = dudx + sw*pref * ( ri4*scale*( &
1014	>	!!$                  3.0d0*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))*f1 &
1015	>	!!$                  - pot_term*f3) &
1016	>	!!$                  + 2.0d0*ct_i*ct_j*xhat*(ct_i*uz_j(1)+ct_j*uz_i(1))*f3 &
1017	>	!!$                  + (ct_i * ct_j)*f4 )
1018	>	!!$             dudy = dudy + sw*pref * ( ri4*scale*( &
1019	>	!!$                  3.0d0*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))*f1 &
1020	>	!!$                  - pot_term*f3) &
1021	>	!!$                  + 2.0d0*ct_i*ct_j*yhat*(ct_i*uz_j(2)+ct_j*uz_i(2))*f3 &
1022	>	!!$                  + (ct_i * ct_j)*f4 )
1023	>	!!$             dudz = dudz + sw*pref * ( ri4*scale*( &
1024	>	!!$                  3.0d0*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))*f1 &
1025	>	!!$                  - pot_term*f3) &
1026	>	!!$                  + 2.0d0*ct_i*ct_j*zhat*(ct_i*uz_j(3)+ct_j*uz_i(3))*f3 &
1027	>	!!$                  + (ct_i * ct_j)*f4 )
1028	>
1029	>	dudx = dudx + sw*pref * ( ri4*scale*( &
1030	>	15.0d0*(ct_i * ct_j * sc2)*xhat*f134 - &
1031	>	3.0d0*(ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*f134) )
1032	>	dudy = dudy + sw*pref * ( ri4*scale*( &
1033	>	15.0d0*(ct_i * ct_j * sc2)*yhat*f134 - &
1034	>	3.0d0*(ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*f134) )
1035	>	dudz = dudz + sw*pref * ( ri4*scale*( &
1036	>	15.0d0*(ct_i * ct_j * sc2)*zhat*f134 - &
1037	>	3.0d0*(ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*f134) )
1038	>
1039	>	duduz_i(1) = duduz_i(1) + sw*pref * &
1040	>	( ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)*f1 + (ct_j*xhat)*f2 )
1041	>	duduz_i(2) = duduz_i(2) + sw*pref * &
1042	>	( ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)*f1 + (ct_j*yhat)*f2 )
1043	>	duduz_i(3) = duduz_i(3) + sw*pref * &
1044	>	( ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)*f1 + (ct_j*zhat)*f2 )
1045	>
1046	>	duduz_j(1) = duduz_j(1) + sw*pref * &
1047	>	( ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)*f1 + (ct_i*xhat)*f2 )
1048	>	duduz_j(2) = duduz_j(2) + sw*pref * &
1049	>	( ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)*f1 + (ct_i*yhat)*f2 )
1050	>	duduz_j(3) = duduz_j(3) + sw*pref * &
1051	>	( ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)*f1 + (ct_i*zhat)*f2 )
1052	>	endif
1053		endif
1054	+	endif
1055
1056	+	if (i_is_Quadrupole) then
1057	+	if (j_is_Charge) then
1058	+	if (screeningMethod .eq. DAMPED) then
1059	+	f0 = derfc(dampingAlpha*rij)
1060	+	varEXP = exp(-alpha2*rij*rij)
1061	+	f1 = alphaPi*rij*varEXP + f0
1062	+	f2 = alphaPi*2.0d0*alpha2*varEXP
1063	+	f3 = f2*rij*rij*rij
1064	+	f4 = 2.0d0*alpha2*f2*rij
1065	+	endif
1066	+
1067	+	ri2 = riji * riji
1068	+	ri3 = ri2 * riji
1069	+	ri4 = ri2 * ri2
1070	+	cx2 = cx_i * cx_i
1071	+	cy2 = cy_i * cy_i
1072	+	cz2 = cz_i * cz_i
1073	+
1074	+	pref = pre14 * q_j / 3.0_dp
1075	+	pot_term = ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1076	+	qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1077	+	qzz_i * (3.0_dp*cz2 - 1.0_dp))
1078	+	vterm = pref * (pot_term*f1 + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f2)
1079	+	vpair = vpair + vterm
1080	+	epot = epot + sw*vterm
1081	+
1082	+	dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + &
1083	+	sw*pref*ri4 * ( &
1084	+	qxx_i*(2.0_dp*cx_i*ux_i(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + &
1085	+	qyy_i*(2.0_dp*cy_i*uy_i(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + &
1086	+	qzz_i*(2.0_dp*cz_i*uz_i(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) ) &
1087	+	+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1088	+	dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + &
1089	+	sw*pref*ri4 * ( &
1090	+	qxx_i*(2.0_dp*cx_i*ux_i(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + &
1091	+	qyy_i*(2.0_dp*cy_i*uy_i(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + &
1092	+	qzz_i*(2.0_dp*cz_i*uz_i(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) ) &
1093	+	+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1094	+	dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + &
1095	+	sw*pref*ri4 * ( &
1096	+	qxx_i*(2.0_dp*cx_i*ux_i(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + &
1097	+	qyy_i*(2.0_dp*cy_i*uy_i(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + &
1098	+	qzz_i*(2.0_dp*cz_i*uz_i(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) ) &
1099	+	+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1100	+
1101	+	dudux_i(1) = dudux_i(1) + sw*pref*( ri3*(qxx_i*2.0_dp*cx_i*xhat) &
1102	+	* (3.0d0*f1 + f3) )
1103	+	dudux_i(2) = dudux_i(2) + sw*pref*( ri3*(qxx_i*2.0_dp*cx_i*yhat) &
1104	+	* (3.0d0*f1 + f3) )
1105	+	dudux_i(3) = dudux_i(3) + sw*pref*( ri3*(qxx_i*2.0_dp*cx_i*zhat) &
1106	+	* (3.0d0*f1 + f3) )
1107	+
1108	+	duduy_i(1) = duduy_i(1) + sw*pref*( ri3*(qyy_i*2.0_dp*cy_i*xhat) &
1109	+	* (3.0d0*f1 + f3) )
1110	+	duduy_i(2) = duduy_i(2) + sw*pref*( ri3*(qyy_i*2.0_dp*cy_i*yhat) &
1111	+	* (3.0d0*f1 + f3) )
1112	+	duduy_i(3) = duduy_i(3) + sw*pref*( ri3*(qyy_i*2.0_dp*cy_i*zhat) &
1113	+	* (3.0d0*f1 + f3) )
1114	+
1115	+	duduz_i(1) = duduz_i(1) + sw*pref*( ri3*(qzz_i*2.0_dp*cz_i*xhat) &
1116	+	* (3.0d0*f1 + f3) )
1117	+	duduz_i(2) = duduz_i(2) + sw*pref*( ri3*(qzz_i*2.0_dp*cz_i*yhat) &
1118	+	* (3.0d0*f1 + f3) )
1119	+	duduz_i(3) = duduz_i(3) + sw*pref*( ri3*(qzz_i*2.0_dp*cz_i*zhat) &
1120	+	* (3.0d0*f1 + f3) )
1121	+
1122	+	endif
1123		endif
1124	<
1124	>
1125	>
1126		if (do_pot) then
1127		#ifdef IS_MPI
1128	<	pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
1129	<	pot_col(atom2) = pot_col(atom2) + 0.5d0*epot
1128	>	pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot
1129	>	pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot
1130		#else
1131		pot = pot + epot
1132		#endif
1133		endif
1134	<
1134	>
1135		#ifdef IS_MPI
1136		f_Row(1,atom1) = f_Row(1,atom1) + dudx
1137		f_Row(2,atom1) = f_Row(2,atom1) + dudy
1138		f_Row(3,atom1) = f_Row(3,atom1) + dudz
1139	<
1139	>
1140		f_Col(1,atom2) = f_Col(1,atom2) - dudx
1141		f_Col(2,atom2) = f_Col(2,atom2) - dudy
1142		f_Col(3,atom2) = f_Col(3,atom2) - dudz
1143	<
1143	>
1144		if (i_is_Dipole .or. i_is_Quadrupole) then
1145	<	t_Row(1,atom1) = t_Row(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1146	<	t_Row(2,atom1) = t_Row(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1147	<	t_Row(3,atom1) = t_Row(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1145	>	t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1146	>	t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1147	>	t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1148		endif
1149	+	if (i_is_Quadrupole) then
1150	+	t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1151	+	t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1152	+	t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1153
1154	+	t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1155	+	t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1156	+	t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1157	+	endif
1158	+
1159		if (j_is_Dipole .or. j_is_Quadrupole) then
1160	<	t_Col(1,atom2) = t_Col(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1161	<	t_Col(2,atom2) = t_Col(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1162	<	t_Col(3,atom2) = t_Col(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1160	>	t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1161	>	t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1162	>	t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1163		endif
1164	+	if (j_is_Quadrupole) then
1165	+	t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1166	+	t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1167	+	t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1168
1169	+	t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1170	+	t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1171	+	t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1172	+	endif
1173	+
1174		#else
1175		f(1,atom1) = f(1,atom1) + dudx
1176		f(2,atom1) = f(2,atom1) + dudy
1177		f(3,atom1) = f(3,atom1) + dudz
1178	<
1178	>
1179		f(1,atom2) = f(1,atom2) - dudx
1180		f(2,atom2) = f(2,atom2) - dudy
1181		f(3,atom2) = f(3,atom2) - dudz
1182	<
1182	>
1183		if (i_is_Dipole .or. i_is_Quadrupole) then
1184	<	t(1,atom1) = t(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1185	<	t(2,atom1) = t(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1186	<	t(3,atom1) = t(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1184	>	t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1185	>	t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1186	>	t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1187		endif
1188	<
1188	>	if (i_is_Quadrupole) then
1189	>	t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1190	>	t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1191	>	t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1192	>
1193	>	t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1194	>	t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1195	>	t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1196	>	endif
1197	>
1198		if (j_is_Dipole .or. j_is_Quadrupole) then
1199	<	t(1,atom2) = t(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1200	<	t(2,atom2) = t(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1201	<	t(3,atom2) = t(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1199	>	t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1200	>	t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1201	>	t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1202		endif
1203	+	if (j_is_Quadrupole) then
1204	+	t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1205	+	t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1206	+	t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1207	+
1208	+	t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1209	+	t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1210	+	t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1211	+	endif
1212	+
1213		#endif
1214	<
1214	>
1215		#ifdef IS_MPI
1216		id1 = AtomRowToGlobal(atom1)
1217		id2 = AtomColToGlobal(atom2)
#	Line 566 | Line 1221 | contains
1221		#endif
1222
1223		if (molMembershipList(id1) .ne. molMembershipList(id2)) then
1224	<
1224	>
1225		fpair(1) = fpair(1) + dudx
1226		fpair(2) = fpair(2) + dudy
1227		fpair(3) = fpair(3) + dudz
#	Line 575 | Line 1230 | contains
1230
1231		return
1232		end subroutine doElectrostaticPair
578	–
579	–	end module electrostatic_module
1233
1234	+	subroutine destroyElectrostaticTypes()
1235	+
1236	+	if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1237	+
1238	+	end subroutine destroyElectrostaticTypes
1239	+
1240	+	subroutine self_self(atom1, eFrame, mypot, t, do_pot)
1241	+	logical, intent(in) :: do_pot
1242	+	integer, intent(in) :: atom1
1243	+	integer :: atid1
1244	+	real(kind=dp), dimension(9,nLocal) :: eFrame
1245	+	real(kind=dp), dimension(3,nLocal) :: t
1246	+	real(kind=dp) :: mu1, c1
1247	+	real(kind=dp) :: preVal, epot, mypot
1248	+	real(kind=dp) :: eix, eiy, eiz
1249	+
1250	+	! this is a local only array, so we use the local atom type id's:
1251	+	atid1 = atid(atom1)
1252	+
1253	+	if (.not.summationMethodChecked) then
1254	+	call checkSummationMethod()
1255	+	endif
1256	+
1257	+	if (summationMethod .eq. REACTION_FIELD) then
1258	+	if (ElectrostaticMap(atid1)%is_Dipole) then
1259	+	mu1 = getDipoleMoment(atid1)
1260	+
1261	+	preVal = pre22 * preRF2 * mu1*mu1
1262	+	mypot = mypot - 0.5d0*preVal
1263	+
1264	+	! The self-correction term adds into the reaction field vector
1265	+
1266	+	eix = preVal * eFrame(3,atom1)
1267	+	eiy = preVal * eFrame(6,atom1)
1268	+	eiz = preVal * eFrame(9,atom1)
1269	+
1270	+	! once again, this is self-self, so only the local arrays are needed
1271	+	! even for MPI jobs:
1272	+
1273	+	t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1274	+	eFrame(9,atom1)*eiy
1275	+	t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1276	+	eFrame(3,atom1)*eiz
1277	+	t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1278	+	eFrame(6,atom1)*eix
1279	+
1280	+	endif
1281	+
1282	+	elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. &
1283	+	(summationMethod .eq. SHIFTED_POTENTIAL) ) then
1284	+	if (ElectrostaticMap(atid1)%is_Charge) then
1285	+	c1 = getCharge(atid1)
1286	+
1287	+	if (screeningMethod .eq. DAMPED) then
1288	+	mypot = mypot - (f0c * rcuti * 0.5_dp + &
1289	+	dampingAlpha*invRootPi) * c1 * c1
1290	+
1291	+	else
1292	+	mypot = mypot - (rcuti * 0.5_dp * c1 * c1)
1293	+
1294	+	endif
1295	+	endif
1296	+	endif
1297	+
1298	+	return
1299	+	end subroutine self_self
1300	+
1301	+	subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, &
1302	+	f, t, do_pot)
1303	+	logical, intent(in) :: do_pot
1304	+	integer, intent(in) :: atom1
1305	+	integer, intent(in) :: atom2
1306	+	logical :: i_is_Charge, j_is_Charge
1307	+	logical :: i_is_Dipole, j_is_Dipole
1308	+	integer :: atid1
1309	+	integer :: atid2
1310	+	real(kind=dp), intent(in) :: rij
1311	+	real(kind=dp), intent(in) :: sw
1312	+	real(kind=dp), intent(in), dimension(3) :: d
1313	+	real(kind=dp), intent(inout) :: vpair
1314	+	real(kind=dp), dimension(9,nLocal) :: eFrame
1315	+	real(kind=dp), dimension(3,nLocal) :: f
1316	+	real(kind=dp), dimension(3,nLocal) :: t
1317	+	real (kind = dp), dimension(3) :: duduz_i
1318	+	real (kind = dp), dimension(3) :: duduz_j
1319	+	real (kind = dp), dimension(3) :: uz_i
1320	+	real (kind = dp), dimension(3) :: uz_j
1321	+	real(kind=dp) :: q_i, q_j, mu_i, mu_j
1322	+	real(kind=dp) :: xhat, yhat, zhat
1323	+	real(kind=dp) :: ct_i, ct_j
1324	+	real(kind=dp) :: ri2, ri3, riji, vterm
1325	+	real(kind=dp) :: pref, preVal, rfVal, myPot
1326	+	real(kind=dp) :: dudx, dudy, dudz, dudr
1327	+
1328	+	if (.not.summationMethodChecked) then
1329	+	call checkSummationMethod()
1330	+	endif
1331	+
1332	+	dudx = 0.0d0
1333	+	dudy = 0.0d0
1334	+	dudz = 0.0d0
1335	+
1336	+	riji = 1.0d0/rij
1337	+
1338	+	xhat = d(1) * riji
1339	+	yhat = d(2) * riji
1340	+	zhat = d(3) * riji
1341	+
1342	+	! this is a local only array, so we use the local atom type id's:
1343	+	atid1 = atid(atom1)
1344	+	atid2 = atid(atom2)
1345	+	i_is_Charge = ElectrostaticMap(atid1)%is_Charge
1346	+	j_is_Charge = ElectrostaticMap(atid2)%is_Charge
1347	+	i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
1348	+	j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole
1349	+
1350	+	if (i_is_Charge.and.j_is_Charge) then
1351	+	q_i = ElectrostaticMap(atid1)%charge
1352	+	q_j = ElectrostaticMap(atid2)%charge
1353	+
1354	+	preVal = pre11 * q_i * q_j
1355	+	rfVal = preRF*rij*rij
1356	+	vterm = preVal * rfVal
1357	+
1358	+	myPot = myPot + sw*vterm
1359	+
1360	+	dudr  = sw*preVal * 2.0d0*rfVal*riji
1361	+
1362	+	dudx = dudx + dudr * xhat
1363	+	dudy = dudy + dudr * yhat
1364	+	dudz = dudz + dudr * zhat
1365	+
1366	+	elseif (i_is_Charge.and.j_is_Dipole) then
1367	+	q_i = ElectrostaticMap(atid1)%charge
1368	+	mu_j = ElectrostaticMap(atid2)%dipole_moment
1369	+	uz_j(1) = eFrame(3,atom2)
1370	+	uz_j(2) = eFrame(6,atom2)
1371	+	uz_j(3) = eFrame(9,atom2)
1372	+	ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
1373	+
1374	+	ri2 = riji * riji
1375	+	ri3 = ri2 * riji
1376	+
1377	+	pref = pre12 * q_i * mu_j
1378	+	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
1379	+	myPot = myPot + sw*vterm
1380	+
1381	+	dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1382	+	- preRF2*uz_j(1) )
1383	+	dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1384	+	- preRF2*uz_j(2) )
1385	+	dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1386	+	- preRF2*uz_j(3) )
1387	+
1388	+	duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
1389	+	duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij )
1390	+	duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij )
1391	+
1392	+	elseif (i_is_Dipole.and.j_is_Charge) then
1393	+	mu_i = ElectrostaticMap(atid1)%dipole_moment
1394	+	q_j = ElectrostaticMap(atid2)%charge
1395	+	uz_i(1) = eFrame(3,atom1)
1396	+	uz_i(2) = eFrame(6,atom1)
1397	+	uz_i(3) = eFrame(9,atom1)
1398	+	ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
1399	+
1400	+	ri2 = riji * riji
1401	+	ri3 = ri2 * riji
1402	+
1403	+	pref = pre12 * q_j * mu_i
1404	+	vterm = pref * ct_i * ( ri2 - preRF2*rij )
1405	+	myPot = myPot + sw*vterm
1406	+
1407	+	dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1408	+	- preRF2*uz_i(1) )
1409	+	dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1410	+	- preRF2*uz_i(2) )
1411	+	dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1412	+	- preRF2*uz_i(3) )
1413	+
1414	+	duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )
1415	+	duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij )
1416	+	duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij )
1417	+
1418	+	endif
1419	+
1420	+
1421	+	! accumulate the forces and torques resulting from the self term
1422	+	f(1,atom1) = f(1,atom1) + dudx
1423	+	f(2,atom1) = f(2,atom1) + dudy
1424	+	f(3,atom1) = f(3,atom1) + dudz
1425	+
1426	+	f(1,atom2) = f(1,atom2) - dudx
1427	+	f(2,atom2) = f(2,atom2) - dudy
1428	+	f(3,atom2) = f(3,atom2) - dudz
1429	+
1430	+	if (i_is_Dipole) then
1431	+	t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1432	+	t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1433	+	t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1434	+	elseif (j_is_Dipole) then
1435	+	t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1436	+	t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1437	+	t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1438	+	endif
1439	+
1440	+	return
1441	+	end subroutine rf_self_excludes
1442	+
1443	+	end module electrostatic_module

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