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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 2162 by chrisfen, Mon Apr 11 20:19:22 2005 UTC vs.
Revision 3070 by chrisfen, Sun Oct 29 22:41:17 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
#	Line 68 | Line 76 | module electrostatic_module
76		!! This unit is also known affectionately as an esu centi-barn.
77		real(kind=dp), parameter :: pre14 = 69.13373_dp
78
79	+	real(kind=dp), parameter :: zero = 0.0_dp
80	+
81	+	!! conversions for the simulation box dipole moment
82	+	real(kind=dp), parameter :: chargeToC = 1.60217733e-19_dp
83	+	real(kind=dp), parameter :: angstromToM = 1.0e-10_dp
84	+	real(kind=dp), parameter :: debyeToCm = 3.33564095198e-30_dp
85	+
86	+	!! number of points for electrostatic splines
87	+	integer, parameter :: np = 100
88	+
89	+	!! variables to handle different summation methods for long-range
90	+	!! electrostatics:
91	+	integer, save :: summationMethod = NONE
92	+	integer, save :: screeningMethod = UNDAMPED
93	+	logical, save :: summationMethodChecked = .false.
94	+	real(kind=DP), save :: defaultCutoff = 0.0_DP
95	+	real(kind=DP), save :: defaultCutoff2 = 0.0_DP
96	+	logical, save :: haveDefaultCutoff = .false.
97	+	real(kind=DP), save :: dampingAlpha = 0.0_DP
98	+	real(kind=DP), save :: alpha2 = 0.0_DP
99	+	real(kind=DP), save :: alpha4 = 0.0_DP
100	+	real(kind=DP), save :: alpha6 = 0.0_DP
101	+	real(kind=DP), save :: alpha8 = 0.0_DP
102	+	logical, save :: haveDampingAlpha = .false.
103	+	real(kind=DP), save :: dielectric = 1.0_DP
104	+	logical, save :: haveDielectric = .false.
105	+	real(kind=DP), save :: constEXP = 0.0_DP
106	+	real(kind=dp), save :: rcuti = 0.0_DP
107	+	real(kind=dp), save :: rcuti2 = 0.0_DP
108	+	real(kind=dp), save :: rcuti3 = 0.0_DP
109	+	real(kind=dp), save :: rcuti4 = 0.0_DP
110	+	real(kind=dp), save :: alphaPi = 0.0_DP
111	+	real(kind=dp), save :: invRootPi = 0.0_DP
112	+	real(kind=dp), save :: rrf = 1.0_DP
113	+	real(kind=dp), save :: rt = 1.0_DP
114	+	real(kind=dp), save :: rrfsq = 1.0_DP
115	+	real(kind=dp), save :: preRF = 0.0_DP
116	+	real(kind=dp), save :: preRF2 = 0.0_DP
117	+	real(kind=dp), save :: erfcVal = 1.0_DP
118	+	real(kind=dp), save :: derfcVal = 0.0_DP
119	+	type(cubicSpline), save :: erfcSpline
120	+	logical, save :: haveElectroSpline = .false.
121	+	real(kind=dp), save :: c1 = 1.0_DP
122	+	real(kind=dp), save :: c2 = 1.0_DP
123	+	real(kind=dp), save :: c3 = 0.0_DP
124	+	real(kind=dp), save :: c4 = 0.0_DP
125	+	real(kind=dp), save :: c5 = 0.0_DP
126	+	real(kind=dp), save :: c6 = 0.0_DP
127	+	real(kind=dp), save :: c1c = 1.0_DP
128	+	real(kind=dp), save :: c2c = 1.0_DP
129	+	real(kind=dp), save :: c3c = 0.0_DP
130	+	real(kind=dp), save :: c4c = 0.0_DP
131	+	real(kind=dp), save :: c5c = 0.0_DP
132	+	real(kind=dp), save :: c6c = 0.0_DP
133	+	real(kind=dp), save :: one_third = 1.0_DP / 3.0_DP
134	+
135	+	#if defined(__IFC) || defined(__PGI)
136	+	! error function for ifc version > 7.
137	+	real(kind=dp), external :: erfc
138	+	#endif
139	+
140	+	public :: setElectrostaticSummationMethod
141	+	public :: setScreeningMethod
142	+	public :: setElectrostaticCutoffRadius
143	+	public :: setDampingAlpha
144	+	public :: setReactionFieldDielectric
145	+	public :: buildElectroSpline
146		public :: newElectrostaticType
147		public :: setCharge
148		public :: setDipoleMoment
#	Line 76 | Line 151 | module electrostatic_module
151		public :: doElectrostaticPair
152		public :: getCharge
153		public :: getDipoleMoment
154	<	public :: pre22
154	>	public :: destroyElectrostaticTypes
155	>	public :: self_self
156	>	public :: rf_self_excludes
157	>	public :: accumulate_box_dipole
158
159		type :: Electrostatic
160		integer :: c_ident
#	Line 84 | Line 162 | module electrostatic_module
162		logical :: is_Dipole = .false.
163		logical :: is_SplitDipole = .false.
164		logical :: is_Quadrupole = .false.
165	+	logical :: is_Tap = .false.
166		real(kind=DP) :: charge = 0.0_DP
167		real(kind=DP) :: dipole_moment = 0.0_DP
168		real(kind=DP) :: split_dipole_distance = 0.0_DP
#	Line 92 | Line 171 | contains
171
172		type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap
173
174	+	logical, save :: hasElectrostaticMap
175	+
176		contains
177
178	<	subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
179	<	is_SplitDipole, is_Quadrupole, status)
178	>	subroutine setElectrostaticSummationMethod(the_ESM)
179	>	integer, intent(in) :: the_ESM
180	>
181	>	if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then
182	>	call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method")
183	>	endif
184	>
185	>	summationMethod = the_ESM
186	>
187	>	end subroutine setElectrostaticSummationMethod
188	>
189	>	subroutine setScreeningMethod(the_SM)
190	>	integer, intent(in) :: the_SM
191	>	screeningMethod = the_SM
192	>	end subroutine setScreeningMethod
193	>
194	>	subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw)
195	>	real(kind=dp), intent(in) :: thisRcut
196	>	real(kind=dp), intent(in) :: thisRsw
197	>	defaultCutoff = thisRcut
198	>	defaultCutoff2 = defaultCutoff*defaultCutoff
199	>	rrf = defaultCutoff
200	>	rt = thisRsw
201	>	haveDefaultCutoff = .true.
202	>	end subroutine setElectrostaticCutoffRadius
203	>
204	>	subroutine setDampingAlpha(thisAlpha)
205	>	real(kind=dp), intent(in) :: thisAlpha
206	>	dampingAlpha = thisAlpha
207	>	alpha2 = dampingAlpha*dampingAlpha
208	>	alpha4 = alpha2*alpha2
209	>	alpha6 = alpha4*alpha2
210	>	alpha8 = alpha4*alpha4
211	>	haveDampingAlpha = .true.
212	>	end subroutine setDampingAlpha
213	>
214	>	subroutine setReactionFieldDielectric(thisDielectric)
215	>	real(kind=dp), intent(in) :: thisDielectric
216	>	dielectric = thisDielectric
217	>	haveDielectric = .true.
218	>	end subroutine setReactionFieldDielectric
219	>
220	>	subroutine buildElectroSpline()
221	>	real( kind = dp ), dimension(np) :: xvals, yvals
222	>	real( kind = dp ) :: dx, rmin, rval
223	>	integer :: i
224	>
225	>	rmin = 0.0_dp
226	>
227	>	dx = (defaultCutoff-rmin) / dble(np-1)
228
229	+	do i = 1, np
230	+	rval = rmin + dble(i-1)*dx
231	+	xvals(i) = rval
232	+	yvals(i) = erfc(dampingAlpha*rval)
233	+	enddo
234	+
235	+	call newSpline(erfcSpline, xvals, yvals, .true.)
236	+
237	+	haveElectroSpline = .true.
238	+	end subroutine buildElectroSpline
239	+
240	+	subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
241	+	is_SplitDipole, is_Quadrupole, is_Tap, status)
242	+
243		integer, intent(in) :: c_ident
244		logical, intent(in) :: is_Charge
245		logical, intent(in) :: is_Dipole
246		logical, intent(in) :: is_SplitDipole
247		logical, intent(in) :: is_Quadrupole
248	+	logical, intent(in) :: is_Tap
249		integer, intent(out) :: status
250		integer :: nAtypes, myATID, i, j
251
252		status = 0
253		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
254	<
254	>
255		!! Be simple-minded and assume that we need an ElectrostaticMap that
256		!! is the same size as the total number of atom types
257
258		if (.not.allocated(ElectrostaticMap)) then
259	<
259	>
260		nAtypes = getSize(atypes)
261	<
261	>
262		if (nAtypes == 0) then
263		status = -1
264		return
265		end if
266	<
267	<	if (.not. allocated(ElectrostaticMap)) then
268	<	allocate(ElectrostaticMap(nAtypes))
125	<	endif
126	<
266	>
267	>	allocate(ElectrostaticMap(nAtypes))
268	>
269		end if
270
271		if (myATID .gt. size(ElectrostaticMap)) then
272		status = -1
273		return
274		endif
275	<
275	>
276		! set the values for ElectrostaticMap for this atom type:
277
278		ElectrostaticMap(myATID)%c_ident = c_ident
#	Line 138 | Line 280 | contains
280		ElectrostaticMap(myATID)%is_Dipole = is_Dipole
281		ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole
282		ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole
283	<
283	>	ElectrostaticMap(myATID)%is_Tap = is_Tap
284	>
285	>	hasElectrostaticMap = .true.
286	>
287		end subroutine newElectrostaticType
288
289		subroutine setCharge(c_ident, charge, status)
#	Line 150 | Line 295 | contains
295		status = 0
296		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
297
298	<	if (.not.allocated(ElectrostaticMap)) then
298	>	if (.not.hasElectrostaticMap) then
299		call handleError("electrostatic", "no ElectrostaticMap was present before first call of setCharge!")
300		status = -1
301		return
#	Line 166 | Line 311 | contains
311		call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!")
312		status = -1
313		return
314	<	endif
314	>	endif
315
316		ElectrostaticMap(myATID)%charge = charge
317		end subroutine setCharge
#	Line 180 | Line 325 | contains
325		status = 0
326		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
327
328	<	if (.not.allocated(ElectrostaticMap)) then
328	>	if (.not.hasElectrostaticMap) then
329		call handleError("electrostatic", "no ElectrostaticMap was present before first call of setDipoleMoment!")
330		status = -1
331		return
#	Line 210 | Line 355 | contains
355		status = 0
356		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
357
358	<	if (.not.allocated(ElectrostaticMap)) then
358	>	if (.not.hasElectrostaticMap) then
359		call handleError("electrostatic", "no ElectrostaticMap was present before first call of setSplitDipoleDistance!")
360		status = -1
361		return
#	Line 240 | Line 385 | contains
385		status = 0
386		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
387
388	<	if (.not.allocated(ElectrostaticMap)) then
388	>	if (.not.hasElectrostaticMap) then
389		call handleError("electrostatic", "no ElectrostaticMap was present before first call of setQuadrupoleMoments!")
390		status = -1
391		return
#	Line 257 | Line 402 | contains
402		status = -1
403		return
404		endif
405	<
405	>
406		do i = 1, 3
407	<	ElectrostaticMap(myATID)%quadrupole_moments(i) = &
408	<	quadrupole_moments(i)
409	<	enddo
407	>	ElectrostaticMap(myATID)%quadrupole_moments(i) = &
408	>	quadrupole_moments(i)
409	>	enddo
410
411		end subroutine setQuadrupoleMoments
412
413	<
413	>
414		function getCharge(atid) result (c)
415		integer, intent(in) :: atid
416		integer :: localError
417		real(kind=dp) :: c
418	<
419	<	if (.not.allocated(ElectrostaticMap)) then
418	>
419	>	if (.not.hasElectrostaticMap) then
420		call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!")
421		return
422		end if
423	<
423	>
424		if (.not.ElectrostaticMap(atid)%is_Charge) then
425		call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!")
426		return
427		endif
428	<
428	>
429		c = ElectrostaticMap(atid)%charge
430		end function getCharge
431
#	Line 288 | Line 433 | contains
433		integer, intent(in) :: atid
434		integer :: localError
435		real(kind=dp) :: dm
436	<
437	<	if (.not.allocated(ElectrostaticMap)) then
436	>
437	>	if (.not.hasElectrostaticMap) then
438		call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!")
439		return
440		end if
441	<
441	>
442		if (.not.ElectrostaticMap(atid)%is_Dipole) then
443		call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!")
444		return
445		endif
446	<
446	>
447		dm = ElectrostaticMap(atid)%dipole_moment
448		end function getDipoleMoment
449
450	<	subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
451	<	vpair, fpair, pot, eFrame, f, t, do_pot)
452	<
450	>	subroutine checkSummationMethod()
451	>
452	>	if (.not.haveDefaultCutoff) then
453	>	call handleError("checkSummationMethod", "no Default Cutoff set!")
454	>	endif
455	>
456	>	rcuti = 1.0_dp / defaultCutoff
457	>	rcuti2 = rcuti*rcuti
458	>	rcuti3 = rcuti2*rcuti
459	>	rcuti4 = rcuti2*rcuti2
460	>
461	>	if (screeningMethod .eq. DAMPED) then
462	>	if (.not.haveDampingAlpha) then
463	>	call handleError("checkSummationMethod", "no Damping Alpha set!")
464	>	endif
465	>
466	>	if (.not.haveDefaultCutoff) then
467	>	call handleError("checkSummationMethod", "no Default Cutoff set!")
468	>	endif
469	>
470	>	constEXP = exp(-alpha2*defaultCutoff2)
471	>	invRootPi = 0.56418958354775628695_dp
472	>	alphaPi = 2.0_dp*dampingAlpha*invRootPi
473	>
474	>	c1c = erfc(dampingAlpha*defaultCutoff) * rcuti
475	>	c2c = alphaPi*constEXP*rcuti + c1c*rcuti
476	>	c3c = 2.0_dp*alphaPi*alpha2 + 3.0_dp*c2c*rcuti
477	>	c4c = 4.0_dp*alphaPi*alpha4 + 5.0_dp*c3c*rcuti2
478	>	c5c = 8.0_dp*alphaPi*alpha6 + 7.0_dp*c4c*rcuti2
479	>	c6c = 16.0_dp*alphaPi*alpha8 + 9.0_dp*c5c*rcuti2
480	>	else
481	>	c1c = rcuti
482	>	c2c = c1c*rcuti
483	>	c3c = 3.0_dp*c2c*rcuti
484	>	c4c = 5.0_dp*c3c*rcuti2
485	>	c5c = 7.0_dp*c4c*rcuti2
486	>	c6c = 9.0_dp*c5c*rcuti2
487	>	endif
488	>
489	>	if (summationMethod .eq. REACTION_FIELD) then
490	>	if (haveDielectric) then
491	>	defaultCutoff2 = defaultCutoff*defaultCutoff
492	>	preRF = (dielectric-1.0_dp) / &
493	>	((2.0_dp*dielectric+1.0_dp)*defaultCutoff2*defaultCutoff)
494	>	preRF2 = 2.0_dp*preRF
495	>	else
496	>	call handleError("checkSummationMethod", "Dielectric not set")
497	>	endif
498	>
499	>	endif
500	>
501	>	if (.not.haveElectroSpline) then
502	>	call buildElectroSpline()
503	>	end if
504	>
505	>	summationMethodChecked = .true.
506	>	end subroutine checkSummationMethod
507	>
508	>
509	>	subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, &
510	>	vpair, fpair, pot, eFrame, f, t, do_pot)
511	>
512		logical, intent(in) :: do_pot
513	<
513	>
514		integer, intent(in) :: atom1, atom2
515		integer :: localError
516
517	<	real(kind=dp), intent(in) :: rij, r2, sw
517	>	real(kind=dp), intent(in) :: rij, r2, sw, rcut
518		real(kind=dp), intent(in), dimension(3) :: d
519		real(kind=dp), intent(inout) :: vpair
520	<	real(kind=dp), intent(inout), dimension(3) :: fpair
520	>	real(kind=dp), intent(inout), dimension(3) :: fpair
521
522		real( kind = dp ) :: pot
523		real( kind = dp ), dimension(9,nLocal) :: eFrame
524		real( kind = dp ), dimension(3,nLocal) :: f
525	+	real( kind = dp ), dimension(3,nLocal) :: felec
526		real( kind = dp ), dimension(3,nLocal) :: t
527	<
527	>
528		real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
529		real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j
530		real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i
#	Line 327 | Line 532 | contains
532
533		logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole
534		logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole
535	+	logical :: i_is_Tap, j_is_Tap
536		integer :: me1, me2, id1, id2
537		real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j
538		real (kind=dp) :: qxx_i, qyy_i, qzz_i
#	Line 334 | Line 540 | contains
540		real (kind=dp) :: cx_i, cy_i, cz_i
541		real (kind=dp) :: cx_j, cy_j, cz_j
542		real (kind=dp) :: cx2, cy2, cz2
543	<	real (kind=dp) :: ct_i, ct_j, ct_ij, a1
543	>	real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1
544		real (kind=dp) :: riji, ri, ri2, ri3, ri4
545	<	real (kind=dp) :: pref, vterm, epot, dudr
545	>	real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
546		real (kind=dp) :: xhat, yhat, zhat
547		real (kind=dp) :: dudx, dudy, dudz
548		real (kind=dp) :: scale, sc2, bigR
549	+	real (kind=dp) :: varEXP
550	+	real (kind=dp) :: pot_term
551	+	real (kind=dp) :: preVal, rfVal
552	+	real (kind=dp) :: c2ri, c3ri, c4rij
553	+	real (kind=dp) :: cti3, ctj3, ctidotj
554	+	real (kind=dp) :: preSw, preSwSc
555	+	real (kind=dp) :: xhatdot2, yhatdot2, zhatdot2
556	+	real (kind=dp) :: xhatc4, yhatc4, zhatc4
557
558	<	if (.not.allocated(ElectrostaticMap)) then
559	<	call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
560	<	return
347	<	end if
558	>	if (.not.summationMethodChecked) then
559	>	call checkSummationMethod()
560	>	endif
561
562		#ifdef IS_MPI
563		me1 = atid_Row(atom1)
#	Line 356 | Line 569 | contains
569
570		!! some variables we'll need independent of electrostatic type:
571
572	<	riji = 1.0d0 / rij
573	<
572	>	riji = 1.0_dp / rij
573	>
574		xhat = d(1) * riji
575		yhat = d(2) * riji
576		zhat = d(3) * riji
577
578		!! logicals
366	–
579		i_is_Charge = ElectrostaticMap(me1)%is_Charge
580		i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
581		i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole
582		i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole
583	+	i_is_Tap = ElectrostaticMap(me1)%is_Tap
584
585		j_is_Charge = ElectrostaticMap(me2)%is_Charge
586		j_is_Dipole = ElectrostaticMap(me2)%is_Dipole
587		j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole
588		j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole
589	+	j_is_Tap = ElectrostaticMap(me2)%is_Tap
590
591		if (i_is_Charge) then
592		q_i = ElectrostaticMap(me1)%charge
593		endif
594	<
594	>
595		if (i_is_Dipole) then
596		mu_i = ElectrostaticMap(me1)%dipole_moment
597		#ifdef IS_MPI
#	Line 394 | Line 608 | contains
608		if (i_is_SplitDipole) then
609		d_i = ElectrostaticMap(me1)%split_dipole_distance
610		endif
611	<
611	>	duduz_i = zero
612		endif
613
614		if (i_is_Quadrupole) then
#	Line 425 | Line 639 | contains
639		cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat
640		cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat
641		cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
642	+	dudux_i = zero
643	+	duduy_i = zero
644	+	duduz_i = zero
645		endif
646
430	–
647		if (j_is_Charge) then
648		q_j = ElectrostaticMap(me2)%charge
649		endif
650	<
650	>
651		if (j_is_Dipole) then
652		mu_j = ElectrostaticMap(me2)%dipole_moment
653		#ifdef IS_MPI
#	Line 448 | Line 664 | contains
664		if (j_is_SplitDipole) then
665		d_j = ElectrostaticMap(me2)%split_dipole_distance
666		endif
667	+	duduz_j = zero
668		endif
669
670		if (j_is_Quadrupole) then
#	Line 478 | Line 695 | contains
695		cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat
696		cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
697		cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
698	+	dudux_j = zero
699	+	duduy_j = zero
700	+	duduz_j = zero
701		endif
702	+
703	+	epot = zero
704	+	dudx = zero
705	+	dudy = zero
706	+	dudz = zero
707
708	<	epot = 0.0_dp
484	<	dudx = 0.0_dp
485	<	dudy = 0.0_dp
486	<	dudz = 0.0_dp
708	>	if (i_is_Charge) then
709
710	<	dudux_i = 0.0_dp
711	<	duduy_i = 0.0_dp
712	<	duduz_i = 0.0_dp
710	>	if (j_is_Charge) then
711	>	if (screeningMethod .eq. DAMPED) then
712	>	! assemble the damping variables
713	>	call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal)
714	>	c1 = erfcVal*riji
715	>	c2 = (-derfcVal + c1)*riji
716	>	else
717	>	c1 = riji
718	>	c2 = c1*riji
719	>	endif
720
721	<	dudux_j = 0.0_dp
493	<	duduy_j = 0.0_dp
494	<	duduz_j = 0.0_dp
721	>	preVal = pre11 * q_i * q_j
722
723	<	if (i_is_Charge) then
723	>	if (summationMethod .eq. SHIFTED_POTENTIAL) then
724	>	vterm = preVal * (c1 - c1c)
725	>
726	>	dudr  = -sw * preVal * c2
727	>
728	>	elseif (summationMethod .eq. SHIFTED_FORCE) then
729	>	vterm = preVal * ( c1 - c1c + c2c*(rij - defaultCutoff) )
730	>
731	>	dudr  = sw * preVal * (c2c - c2)
732	>
733	>	elseif (summationMethod .eq. REACTION_FIELD) then
734	>	rfVal = preRF*rij*rij
735	>	vterm = preVal * ( riji + rfVal )
736	>
737	>	dudr  = sw * preVal * ( 2.0_dp*rfVal - riji )*riji
738	>
739	>	else
740	>	vterm = preVal * riji*erfcVal
741	>
742	>	dudr  = - sw * preVal * c2
743	>
744	>	endif
745
498	–	if (j_is_Charge) then
499	–
500	–	vterm = pre11 * q_i * q_j * riji
746		vpair = vpair + vterm
747		epot = epot + sw*vterm
748
504	–	dudr  = - sw * vterm * riji
505	–
749		dudx = dudx + dudr * xhat
750		dudy = dudy + dudr * yhat
751		dudz = dudz + dudr * zhat
752	<
752	>
753		endif
754
755		if (j_is_Dipole) then
756	+	! pref is used by all the possible methods
757	+	pref = pre12 * q_i * mu_j
758	+	preSw = sw*pref
759
760	<	if (j_is_SplitDipole) then
761	<	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
762	<	ri = 1.0_dp / BigR
763	<	scale = rij * ri
760	>	if (summationMethod .eq. REACTION_FIELD) then
761	>	ri2 = riji * riji
762	>	ri3 = ri2 * riji
763	>
764	>	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
765	>	vpair = vpair + vterm
766	>	epot = epot + sw*vterm
767	>
768	>	dudx = dudx - preSw*( ri3*(uz_j(1) - 3.0_dp*ct_j*xhat) - &
769	>	preRF2*uz_j(1) )
770	>	dudy = dudy - preSw*( ri3*(uz_j(2) - 3.0_dp*ct_j*yhat) - &
771	>	preRF2*uz_j(2) )
772	>	dudz = dudz - preSw*( ri3*(uz_j(3) - 3.0_dp*ct_j*zhat) - &
773	>	preRF2*uz_j(3) )
774	>	duduz_j(1) = duduz_j(1) - preSw * xhat * ( ri2 - preRF2*rij )
775	>	duduz_j(2) = duduz_j(2) - preSw * yhat * ( ri2 - preRF2*rij )
776	>	duduz_j(3) = duduz_j(3) - preSw * zhat * ( ri2 - preRF2*rij )
777	>
778		else
779	<	ri = riji
780	<	scale = 1.0_dp
781	<	endif
779	>	! determine the inverse r used if we have split dipoles
780	>	if (j_is_SplitDipole) then
781	>	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
782	>	ri = 1.0_dp / BigR
783	>	scale = rij * ri
784	>	else
785	>	ri = riji
786	>	scale = 1.0_dp
787	>	endif
788
789	<	ri2 = ri * ri
790	<	ri3 = ri2 * ri
791	<	sc2 = scale * scale
789	>	sc2 = scale * scale
790	>
791	>	if (screeningMethod .eq. DAMPED) then
792	>	! assemble the damping variables
793	>	call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal)
794	>	c1 = erfcVal*ri
795	>	c2 = (-derfcVal + c1)*ri
796	>	c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*ri
797	>	else
798	>	c1 = ri
799	>	c2 = c1*ri
800	>	c3 = 3.0_dp*c2*ri
801	>	endif
802
803	<	pref = pre12 * q_i * mu_j
528	<	vterm = - pref * ct_j * ri2 * scale
529	<	vpair = vpair + vterm
530	<	epot = epot + sw * vterm
803	>	c2ri = c2*ri
804
805	<	!! this has a + sign in the () because the rij vector is
806	<	!! r_j - r_i and the charge-dipole potential takes the origin
807	<	!! as the point dipole, which is atom j in this case.
808	<
809	<	dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
810	<	dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
811	<	dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
805	>	! calculate the potential
806	>	pot_term =  scale * c2
807	>	vterm = -pref * ct_j * pot_term
808	>	vpair = vpair + vterm
809	>	epot = epot + sw*vterm
810	>
811	>	! calculate derivatives for forces and torques
812	>	dudx = dudx - preSw*( uz_j(1)*c2ri - ct_j*xhat*sc2*c3 )
813	>	dudy = dudy - preSw*( uz_j(2)*c2ri - ct_j*yhat*sc2*c3 )
814	>	dudz = dudz - preSw*( uz_j(3)*c2ri - ct_j*zhat*sc2*c3 )
815	>
816	>	duduz_j(1) = duduz_j(1) - preSw * pot_term * xhat
817	>	duduz_j(2) = duduz_j(2) - preSw * pot_term * yhat
818	>	duduz_j(3) = duduz_j(3) - preSw * pot_term * zhat
819
820	<	duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale
541	<	duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale
542	<	duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale
543	<
820	>	endif
821		endif
822
823		if (j_is_Quadrupole) then
824	<	ri2 = riji * riji
548	<	ri3 = ri2 * riji
549	<	ri4 = ri2 * ri2
824	>	! first precalculate some necessary variables
825		cx2 = cx_j * cx_j
826		cy2 = cy_j * cy_j
827		cz2 = cz_j * cz_j
828	+	pref =  pre14 * q_i * one_third
829	+
830	+	if (screeningMethod .eq. DAMPED) then
831	+	! assemble the damping variables
832	+	call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal)
833	+	c1 = erfcVal*riji
834	+	c2 = (-derfcVal + c1)*riji
835	+	c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*riji
836	+	c4 = -4.0_dp*derfcVal*alpha4 + 5.0_dp*c3*riji*riji
837	+	else
838	+	c1 = riji
839	+	c2 = c1*riji
840	+	c3 = 3.0_dp*c2*riji
841	+	c4 = 5.0_dp*c3*riji*riji
842	+	endif
843
844	+	! precompute variables for convenience
845	+	preSw = sw*pref
846	+	c2ri = c2*riji
847	+	c3ri = c3*riji
848	+	c4rij = c4*rij
849	+	xhatdot2 = 2.0_dp*xhat*c3
850	+	yhatdot2 = 2.0_dp*yhat*c3
851	+	zhatdot2 = 2.0_dp*zhat*c3
852	+	xhatc4 = xhat*c4rij
853	+	yhatc4 = yhat*c4rij
854	+	zhatc4 = zhat*c4rij
855
856	<	pref =  pre14 * q_i / 3.0_dp
857	<	vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
858	<	qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
859	<	qzz_j * (3.0_dp*cz2 - 1.0_dp))
856	>	! calculate the potential
857	>	pot_term = ( qxx_j*(cx2*c3 - c2ri) + qyy_j*(cy2*c3 - c2ri) + &
858	>	qzz_j*(cz2*c3 - c2ri) )
859	>	vterm = pref * pot_term
860		vpair = vpair + vterm
861	<	epot = epot + sw * vterm
861	>	epot = epot + sw*vterm
862
863	<	dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
864	<	qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
865	<	qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
866	<	qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
867	<	dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( &
868	<	qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
869	<	qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
870	<	qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
871	<	dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( &
872	<	qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
873	<	qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
874	<	qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
863	>	! calculate derivatives for the forces and torques
864	>	dudx = dudx - preSw * ( &
865	>	qxx_j*(cx2*xhatc4 - (2.0_dp*cx_j*ux_j(1) + xhat)*c3ri) + &
866	>	qyy_j*(cy2*xhatc4 - (2.0_dp*cy_j*uy_j(1) + xhat)*c3ri) + &
867	>	qzz_j*(cz2*xhatc4 - (2.0_dp*cz_j*uz_j(1) + xhat)*c3ri) )
868	>	dudy = dudy - preSw * ( &
869	>	qxx_j*(cx2*yhatc4 - (2.0_dp*cx_j*ux_j(2) + yhat)*c3ri) + &
870	>	qyy_j*(cy2*yhatc4 - (2.0_dp*cy_j*uy_j(2) + yhat)*c3ri) + &
871	>	qzz_j*(cz2*yhatc4 - (2.0_dp*cz_j*uz_j(2) + yhat)*c3ri) )
872	>	dudz = dudz - preSw * ( &
873	>	qxx_j*(cx2*zhatc4 - (2.0_dp*cx_j*ux_j(3) + zhat)*c3ri) + &
874	>	qyy_j*(cy2*zhatc4 - (2.0_dp*cy_j*uy_j(3) + zhat)*c3ri) + &
875	>	qzz_j*(cz2*zhatc4 - (2.0_dp*cz_j*uz_j(3) + zhat)*c3ri) )
876
877	<	dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat)
878	<	dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat)
879	<	dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat)
877	>	dudux_j(1) = dudux_j(1) + preSw*(qxx_j*cx_j*xhatdot2)
878	>	dudux_j(2) = dudux_j(2) + preSw*(qxx_j*cx_j*yhatdot2)
879	>	dudux_j(3) = dudux_j(3) + preSw*(qxx_j*cx_j*zhatdot2)
880	>
881	>	duduy_j(1) = duduy_j(1) + preSw*(qyy_j*cy_j*xhatdot2)
882	>	duduy_j(2) = duduy_j(2) + preSw*(qyy_j*cy_j*yhatdot2)
883	>	duduy_j(3) = duduy_j(3) + preSw*(qyy_j*cy_j*zhatdot2)
884	>
885	>	duduz_j(1) = duduz_j(1) + preSw*(qzz_j*cz_j*xhatdot2)
886	>	duduz_j(2) = duduz_j(2) + preSw*(qzz_j*cz_j*yhatdot2)
887	>	duduz_j(3) = duduz_j(3) + preSw*(qzz_j*cz_j*zhatdot2)
888
889	<	duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat)
580	<	duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat)
581	<	duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat)
582	<
583	<	duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat)
584	<	duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat)
585	<	duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat)
889	>
890		endif
587	–
891		endif
892	<
892	>
893		if (i_is_Dipole) then
894	<
894	>
895		if (j_is_Charge) then
896	+	! variables used by all the methods
897	+	pref = pre12 * q_j * mu_i
898	+	preSw = sw*pref
899
900	<	if (i_is_SplitDipole) then
595	<	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
596	<	ri = 1.0_dp / BigR
597	<	scale = rij * ri
598	<	else
599	<	ri = riji
600	<	scale = 1.0_dp
601	<	endif
900	>	if (summationMethod .eq. REACTION_FIELD) then
901
902	<	ri2 = ri * ri
903	<	ri3 = ri2 * ri
605	<	sc2 = scale * scale
606	<
607	<	pref = pre12 * q_j * mu_i
608	<	vterm = pref * ct_i * ri2 * scale
609	<	vpair = vpair + vterm
610	<	epot = epot + sw * vterm
902	>	ri2 = riji * riji
903	>	ri3 = ri2 * riji
904
905	<	dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
906	<	dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
907	<	dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
908	<
909	<	duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale
910	<	duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale
911	<	duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale
912	<	endif
913	<
914	<	if (j_is_Dipole) then
905	>	vterm = pref * ct_i * ( ri2 - preRF2*rij )
906	>	vpair = vpair + vterm
907	>	epot = epot + sw*vterm
908	>
909	>	dudx = dudx + preSw * ( ri3*(uz_i(1) - 3.0_dp*ct_i*xhat) - &
910	>	preRF2*uz_i(1) )
911	>	dudy = dudy + preSw * ( ri3*(uz_i(2) - 3.0_dp*ct_i*yhat) - &
912	>	preRF2*uz_i(2) )
913	>	dudz = dudz + preSw * ( ri3*(uz_i(3) - 3.0_dp*ct_i*zhat) - &
914	>	preRF2*uz_i(3) )
915	>
916	>	duduz_i(1) = duduz_i(1) + preSw * xhat * ( ri2 - preRF2*rij )
917	>	duduz_i(2) = duduz_i(2) + preSw * yhat * ( ri2 - preRF2*rij )
918	>	duduz_i(3) = duduz_i(3) + preSw * zhat * ( ri2 - preRF2*rij )
919
623	–	if (i_is_SplitDipole) then
624	–	if (j_is_SplitDipole) then
625	–	BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
626	–	else
627	–	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
628	–	endif
629	–	ri = 1.0_dp / BigR
630	–	scale = rij * ri
920		else
921	<	if (j_is_SplitDipole) then
922	<	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
921	>	! determine inverse r if we are using split dipoles
922	>	if (i_is_SplitDipole) then
923	>	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
924		ri = 1.0_dp / BigR
925	<	scale = rij * ri
926	<	else
925	>	scale = rij * ri
926	>	else
927		ri = riji
928		scale = 1.0_dp
929		endif
930	<	endif
930	>
931	>	sc2 = scale * scale
932	>
933	>	if (screeningMethod .eq. DAMPED) then
934	>	! assemble the damping variables
935	>	call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal)
936	>	c1 = erfcVal*ri
937	>	c2 = (-derfcVal + c1)*ri
938	>	c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*ri
939	>	else
940	>	c1 = ri
941	>	c2 = c1*ri
942	>	c3 = 3.0_dp*c2*ri
943	>	endif
944	>
945	>	c2ri = c2*ri
946
947	<	ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
947	>	! calculate the potential
948	>	pot_term = c2 * scale
949	>	vterm = pref * ct_i * pot_term
950	>	vpair = vpair + vterm
951	>	epot = epot + sw*vterm
952
953	<	ri2 = ri * ri
954	<	ri3 = ri2 * ri
955	<	ri4 = ri2 * ri2
956	<	sc2 = scale * scale
953	>	! calculate derivatives for the forces and torques
954	>	dudx = dudx + preSw * ( uz_i(1)*c2ri - ct_i*xhat*sc2*c3 )
955	>	dudy = dudy + preSw * ( uz_i(2)*c2ri - ct_i*yhat*sc2*c3 )
956	>	dudz = dudz + preSw * ( uz_i(3)*c2ri - ct_i*zhat*sc2*c3 )
957
958	+	duduz_i(1) = duduz_i(1) + preSw * pot_term * xhat
959	+	duduz_i(2) = duduz_i(2) + preSw * pot_term * yhat
960	+	duduz_i(3) = duduz_i(3) + preSw * pot_term * zhat
961	+
962	+	endif
963	+	endif
964	+
965	+	if (j_is_Dipole) then
966	+	! variables used by all methods
967	+	ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
968		pref = pre22 * mu_i * mu_j
969	<	vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
651	<	vpair = vpair + vterm
652	<	epot = epot + sw * vterm
653	<
654	<	a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
969	>	preSw = sw*pref
970
971	<	dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
972	<	dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
973	<	dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
971	>	if (summationMethod .eq. REACTION_FIELD) then
972	>	ri2 = riji * riji
973	>	ri3 = ri2 * riji
974	>	ri4 = ri2 * ri2
975
976	<	duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
977	<	duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
978	<	duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
976	>	vterm = pref*( ri3*(ct_ij - 3.0_dp * ct_i * ct_j) - &
977	>	preRF2*ct_ij )
978	>	vpair = vpair + vterm
979	>	epot = epot + sw*vterm
980	>
981	>	a1 = 5.0_dp * ct_i * ct_j - ct_ij
982	>
983	>	dudx = dudx + preSw*3.0_dp*ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
984	>	dudy = dudy + preSw*3.0_dp*ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
985	>	dudz = dudz + preSw*3.0_dp*ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
986	>
987	>	duduz_i(1) = duduz_i(1) + preSw*(ri3*(uz_j(1)-3.0_dp*ct_j*xhat) &
988	>	- preRF2*uz_j(1))
989	>	duduz_i(2) = duduz_i(2) + preSw*(ri3*(uz_j(2)-3.0_dp*ct_j*yhat) &
990	>	- preRF2*uz_j(2))
991	>	duduz_i(3) = duduz_i(3) + preSw*(ri3*(uz_j(3)-3.0_dp*ct_j*zhat) &
992	>	- preRF2*uz_j(3))
993	>	duduz_j(1) = duduz_j(1) + preSw*(ri3*(uz_i(1)-3.0_dp*ct_i*xhat) &
994	>	- preRF2*uz_i(1))
995	>	duduz_j(2) = duduz_j(2) + preSw*(ri3*(uz_i(2)-3.0_dp*ct_i*yhat) &
996	>	- preRF2*uz_i(2))
997	>	duduz_j(3) = duduz_j(3) + preSw*(ri3*(uz_i(3)-3.0_dp*ct_i*zhat) &
998	>	- preRF2*uz_i(3))
999
1000	<	duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1001	<	duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
1002	<	duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
1003	<	endif
1000	>	else
1001	>	if (i_is_SplitDipole) then
1002	>	if (j_is_SplitDipole) then
1003	>	BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
1004	>	else
1005	>	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
1006	>	endif
1007	>	ri = 1.0_dp / BigR
1008	>	scale = rij * ri
1009	>	else
1010	>	if (j_is_SplitDipole) then
1011	>	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
1012	>	ri = 1.0_dp / BigR
1013	>	scale = rij * ri
1014	>	else
1015	>	ri = riji
1016	>	scale = 1.0_dp
1017	>	endif
1018	>	endif
1019
1020	+	if (screeningMethod .eq. DAMPED) then
1021	+	! assemble the damping variables
1022	+	call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal)
1023	+	c1 = erfcVal*ri
1024	+	c2 = (-derfcVal + c1)*ri
1025	+	c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*ri
1026	+	c4 = -4.0_dp*derfcVal*alpha4 + 5.0_dp*c3*ri*ri
1027	+	else
1028	+	c1 = ri
1029	+	c2 = c1*ri
1030	+	c3 = 3.0_dp*c2*ri
1031	+	c4 = 5.0_dp*c3*ri*ri
1032	+	endif
1033	+
1034	+	! precompute variables for convenience
1035	+	sc2 = scale * scale
1036	+	cti3 = ct_i*sc2*c3
1037	+	ctj3 = ct_j*sc2*c3
1038	+	ctidotj = ct_i * ct_j * sc2
1039	+	preSwSc = preSw*scale
1040	+	c2ri = c2*ri
1041	+	c3ri = c3*ri
1042	+	c4rij = c4*rij
1043	+
1044	+
1045	+	! calculate the potential
1046	+	pot_term = (ct_ij*c2ri - ctidotj*c3)
1047	+	vterm = pref * pot_term
1048	+	vpair = vpair + vterm
1049	+	epot = epot + sw*vterm
1050	+
1051	+	! calculate derivatives for the forces and torques
1052	+	dudx = dudx + preSwSc * ( ctidotj*xhat*c4rij - &
1053	+	(ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*c3ri )
1054	+	dudy = dudy + preSwSc * ( ctidotj*yhat*c4rij - &
1055	+	(ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*c3ri )
1056	+	dudz = dudz + preSwSc * ( ctidotj*zhat*c4rij - &
1057	+	(ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*c3ri )
1058	+
1059	+	duduz_i(1) = duduz_i(1) + preSw * ( uz_j(1)*c2ri - ctj3*xhat )
1060	+	duduz_i(2) = duduz_i(2) + preSw * ( uz_j(2)*c2ri - ctj3*yhat )
1061	+	duduz_i(3) = duduz_i(3) + preSw * ( uz_j(3)*c2ri - ctj3*zhat )
1062	+
1063	+	duduz_j(1) = duduz_j(1) + preSw * ( uz_i(1)*c2ri - cti3*xhat )
1064	+	duduz_j(2) = duduz_j(2) + preSw * ( uz_i(2)*c2ri - cti3*yhat )
1065	+	duduz_j(3) = duduz_j(3) + preSw * ( uz_i(3)*c2ri - cti3*zhat )
1066	+
1067	+	endif
1068	+	endif
1069		endif
1070
1071		if (i_is_Quadrupole) then
1072		if (j_is_Charge) then
1073	<
674	<	ri2 = riji * riji
675	<	ri3 = ri2 * riji
676	<	ri4 = ri2 * ri2
1073	>	! precompute some necessary variables
1074		cx2 = cx_i * cx_i
1075		cy2 = cy_i * cy_i
1076		cz2 = cz_i * cz_i
1077	+	pref = pre14 * q_j * one_third
1078	+
1079	+	if (screeningMethod .eq. DAMPED) then
1080	+	! assemble the damping variables
1081	+	call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal)
1082	+	c1 = erfcVal*riji
1083	+	c2 = (-derfcVal + c1)*riji
1084	+	c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*riji
1085	+	c4 = -4.0_dp*derfcVal*alpha4 + 5.0_dp*c3*riji*riji
1086	+	else
1087	+	c1 = riji
1088	+	c2 = c1*riji
1089	+	c3 = 3.0_dp*c2*riji
1090	+	c4 = 5.0_dp*c3*riji*riji
1091	+	endif
1092
1093	<	pref = pre14 * q_j / 3.0_dp
1094	<	vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1095	<	qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1096	<	qzz_i * (3.0_dp*cz2 - 1.0_dp))
1093	>	! precompute some variables for convenience
1094	>	preSw = sw*pref
1095	>	c2ri = c2*riji
1096	>	c3ri = c3*riji
1097	>	c4rij = c4*rij
1098	>	xhatdot2 = 2.0_dp*xhat*c3
1099	>	yhatdot2 = 2.0_dp*yhat*c3
1100	>	zhatdot2 = 2.0_dp*zhat*c3
1101	>	xhatc4 = xhat*c4rij
1102	>	yhatc4 = yhat*c4rij
1103	>	zhatc4 = zhat*c4rij
1104	>
1105	>	! calculate the potential
1106	>	pot_term = ( qxx_i * (cx2*c3 - c2ri) + qyy_i * (cy2*c3 - c2ri) + &
1107	>	qzz_i * (cz2*c3 - c2ri) )
1108	>
1109	>	vterm = pref * pot_term
1110		vpair = vpair + vterm
1111	<	epot = epot + sw * vterm
1111	>	epot = epot + sw*vterm
1112	>
1113	>	! calculate the derivatives for the forces and torques
1114	>	dudx = dudx - preSw * ( &
1115	>	qxx_i*(cx2*xhatc4 - (2.0_dp*cx_i*ux_i(1) + xhat)*c3ri) + &
1116	>	qyy_i*(cy2*xhatc4 - (2.0_dp*cy_i*uy_i(1) + xhat)*c3ri) + &
1117	>	qzz_i*(cz2*xhatc4 - (2.0_dp*cz_i*uz_i(1) + xhat)*c3ri) )
1118	>	dudy = dudy - preSw * ( &
1119	>	qxx_i*(cx2*yhatc4 - (2.0_dp*cx_i*ux_i(2) + yhat)*c3ri) + &
1120	>	qyy_i*(cy2*yhatc4 - (2.0_dp*cy_i*uy_i(2) + yhat)*c3ri) + &
1121	>	qzz_i*(cz2*yhatc4 - (2.0_dp*cz_i*uz_i(2) + yhat)*c3ri) )
1122	>	dudz = dudz - preSw * ( &
1123	>	qxx_i*(cx2*zhatc4 - (2.0_dp*cx_i*ux_i(3) + zhat)*c3ri) + &
1124	>	qyy_i*(cy2*zhatc4 - (2.0_dp*cy_i*uy_i(3) + zhat)*c3ri) + &
1125	>	qzz_i*(cz2*zhatc4 - (2.0_dp*cz_i*uz_i(3) + zhat)*c3ri) )
1126
1127	<	dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
1128	<	qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1129	<	qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
691	<	qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
692	<	dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( &
693	<	qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
694	<	qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
695	<	qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
696	<	dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( &
697	<	qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
698	<	qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
699	<	qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1127	>	dudux_i(1) = dudux_i(1) + preSw*(qxx_i*cx_i*xhatdot2)
1128	>	dudux_i(2) = dudux_i(2) + preSw*(qxx_i*cx_i*yhatdot2)
1129	>	dudux_i(3) = dudux_i(3) + preSw*(qxx_i*cx_i*zhatdot2)
1130
1131	<	dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat)
1132	<	dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat)
1133	<	dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat)
1131	>	duduy_i(1) = duduy_i(1) + preSw*(qyy_i*cy_i*xhatdot2)
1132	>	duduy_i(2) = duduy_i(2) + preSw*(qyy_i*cy_i*yhatdot2)
1133	>	duduy_i(3) = duduy_i(3) + preSw*(qyy_i*cy_i*zhatdot2)
1134
1135	<	duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat)
1136	<	duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat)
1137	<	duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat)
708	<
709	<	duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat)
710	<	duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat)
711	<	duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat)
1135	>	duduz_i(1) = duduz_i(1) + preSw*(qzz_i*cz_i*xhatdot2)
1136	>	duduz_i(2) = duduz_i(2) + preSw*(qzz_i*cz_i*yhatdot2)
1137	>	duduz_i(3) = duduz_i(3) + preSw*(qzz_i*cz_i*zhatdot2)
1138		endif
1139		endif
1140	<
1141	<
1140	>
1141	>
1142		if (do_pot) then
1143		#ifdef IS_MPI
1144	<	pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
1145	<	pot_col(atom2) = pot_col(atom2) + 0.5d0*epot
1144	>	pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5_dp*epot
1145	>	pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5_dp*epot
1146		#else
1147		pot = pot + epot
1148		#endif
1149		endif
1150	<
1150	>
1151		#ifdef IS_MPI
1152		f_Row(1,atom1) = f_Row(1,atom1) + dudx
1153		f_Row(2,atom1) = f_Row(2,atom1) + dudy
1154		f_Row(3,atom1) = f_Row(3,atom1) + dudz
1155	<
1155	>
1156		f_Col(1,atom2) = f_Col(1,atom2) - dudx
1157		f_Col(2,atom2) = f_Col(2,atom2) - dudy
1158		f_Col(3,atom2) = f_Col(3,atom2) - dudz
1159	<
1159	>
1160		if (i_is_Dipole .or. i_is_Quadrupole) then
1161		t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1162		t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
#	Line 765 | Line 1191 | contains
1191		f(1,atom1) = f(1,atom1) + dudx
1192		f(2,atom1) = f(2,atom1) + dudy
1193		f(3,atom1) = f(3,atom1) + dudz
1194	<
1194	>
1195		f(1,atom2) = f(1,atom2) - dudx
1196		f(2,atom2) = f(2,atom2) - dudy
1197		f(3,atom2) = f(3,atom2) - dudz
1198	<
1198	>
1199		if (i_is_Dipole .or. i_is_Quadrupole) then
1200		t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1201		t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
#	Line 801 | Line 1227 | contains
1227		endif
1228
1229		#endif
1230	<
1230	>
1231		#ifdef IS_MPI
1232		id1 = AtomRowToGlobal(atom1)
1233		id2 = AtomColToGlobal(atom2)
#	Line 811 | Line 1237 | contains
1237		#endif
1238
1239		if (molMembershipList(id1) .ne. molMembershipList(id2)) then
1240	<
1240	>
1241		fpair(1) = fpair(1) + dudx
1242		fpair(2) = fpair(2) + dudy
1243		fpair(3) = fpair(3) + dudz
#	Line 820 | Line 1246 | contains
1246
1247		return
1248		end subroutine doElectrostaticPair
1249	<
1249	>
1250	>	subroutine destroyElectrostaticTypes()
1251	>
1252	>	if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1253	>
1254	>	end subroutine destroyElectrostaticTypes
1255	>
1256	>	subroutine self_self(atom1, eFrame, mypot, t, do_pot)
1257	>	logical, intent(in) :: do_pot
1258	>	integer, intent(in) :: atom1
1259	>	integer :: atid1
1260	>	real(kind=dp), dimension(9,nLocal) :: eFrame
1261	>	real(kind=dp), dimension(3,nLocal) :: t
1262	>	real(kind=dp) :: mu1, chg1
1263	>	real(kind=dp) :: preVal, epot, mypot
1264	>	real(kind=dp) :: eix, eiy, eiz
1265	>
1266	>	! this is a local only array, so we use the local atom type id's:
1267	>	atid1 = atid(atom1)
1268	>
1269	>	if (.not.summationMethodChecked) then
1270	>	call checkSummationMethod()
1271	>	endif
1272	>
1273	>	if (summationMethod .eq. REACTION_FIELD) then
1274	>	if (ElectrostaticMap(atid1)%is_Dipole) then
1275	>	mu1 = getDipoleMoment(atid1)
1276	>
1277	>	preVal = pre22 * preRF2 * mu1*mu1
1278	>	mypot = mypot - 0.5_dp*preVal
1279	>
1280	>	! The self-correction term adds into the reaction field vector
1281	>
1282	>	eix = preVal * eFrame(3,atom1)
1283	>	eiy = preVal * eFrame(6,atom1)
1284	>	eiz = preVal * eFrame(9,atom1)
1285	>
1286	>	! once again, this is self-self, so only the local arrays are needed
1287	>	! even for MPI jobs:
1288	>
1289	>	t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1290	>	eFrame(9,atom1)*eiy
1291	>	t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1292	>	eFrame(3,atom1)*eiz
1293	>	t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1294	>	eFrame(6,atom1)*eix
1295	>
1296	>	endif
1297	>
1298	>	elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. &
1299	>	(summationMethod .eq. SHIFTED_POTENTIAL) ) then
1300	>	if (ElectrostaticMap(atid1)%is_Charge) then
1301	>	chg1 = getCharge(atid1)
1302	>
1303	>	if (screeningMethod .eq. DAMPED) then
1304	>	mypot = mypot - 0.5_dp*(c1c + alphaPi) * chg1 * chg1
1305	>
1306	>	else
1307	>	mypot = mypot - 0.5_dp*(rcuti * chg1 * chg1)
1308	>
1309	>	endif
1310	>	endif
1311	>	endif
1312	>
1313	>	return
1314	>	end subroutine self_self
1315	>
1316	>	subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, &
1317	>	f, t, do_pot)
1318	>	logical, intent(in) :: do_pot
1319	>	integer, intent(in) :: atom1
1320	>	integer, intent(in) :: atom2
1321	>	logical :: i_is_Charge, j_is_Charge
1322	>	logical :: i_is_Dipole, j_is_Dipole
1323	>	integer :: atid1
1324	>	integer :: atid2
1325	>	real(kind=dp), intent(in) :: rij
1326	>	real(kind=dp), intent(in) :: sw
1327	>	real(kind=dp), intent(in), dimension(3) :: d
1328	>	real(kind=dp), intent(inout) :: vpair
1329	>	real(kind=dp), dimension(9,nLocal) :: eFrame
1330	>	real(kind=dp), dimension(3,nLocal) :: f
1331	>	real(kind=dp), dimension(3,nLocal) :: t
1332	>	real (kind = dp), dimension(3) :: duduz_i
1333	>	real (kind = dp), dimension(3) :: duduz_j
1334	>	real (kind = dp), dimension(3) :: uz_i
1335	>	real (kind = dp), dimension(3) :: uz_j
1336	>	real(kind=dp) :: q_i, q_j, mu_i, mu_j
1337	>	real(kind=dp) :: xhat, yhat, zhat
1338	>	real(kind=dp) :: ct_i, ct_j
1339	>	real(kind=dp) :: ri2, ri3, riji, vterm
1340	>	real(kind=dp) :: pref, preVal, rfVal, myPot
1341	>	real(kind=dp) :: dudx, dudy, dudz, dudr
1342	>
1343	>	if (.not.summationMethodChecked) then
1344	>	call checkSummationMethod()
1345	>	endif
1346	>
1347	>	dudx = zero
1348	>	dudy = zero
1349	>	dudz = zero
1350	>
1351	>	riji = 1.0_dp/rij
1352	>
1353	>	xhat = d(1) * riji
1354	>	yhat = d(2) * riji
1355	>	zhat = d(3) * riji
1356	>
1357	>	! this is a local only array, so we use the local atom type id's:
1358	>	atid1 = atid(atom1)
1359	>	atid2 = atid(atom2)
1360	>	i_is_Charge = ElectrostaticMap(atid1)%is_Charge
1361	>	j_is_Charge = ElectrostaticMap(atid2)%is_Charge
1362	>	i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
1363	>	j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole
1364	>
1365	>	if (i_is_Charge.and.j_is_Charge) then
1366	>	q_i = ElectrostaticMap(atid1)%charge
1367	>	q_j = ElectrostaticMap(atid2)%charge
1368	>
1369	>	preVal = pre11 * q_i * q_j
1370	>	rfVal = preRF*rij*rij
1371	>	vterm = preVal * rfVal
1372	>
1373	>	myPot = myPot + sw*vterm
1374	>
1375	>	dudr  = sw*preVal * 2.0_dp*rfVal*riji
1376	>
1377	>	dudx = dudx + dudr * xhat
1378	>	dudy = dudy + dudr * yhat
1379	>	dudz = dudz + dudr * zhat
1380	>
1381	>	elseif (i_is_Charge.and.j_is_Dipole) then
1382	>	q_i = ElectrostaticMap(atid1)%charge
1383	>	mu_j = ElectrostaticMap(atid2)%dipole_moment
1384	>	uz_j(1) = eFrame(3,atom2)
1385	>	uz_j(2) = eFrame(6,atom2)
1386	>	uz_j(3) = eFrame(9,atom2)
1387	>	ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
1388	>
1389	>	ri2 = riji * riji
1390	>	ri3 = ri2 * riji
1391	>
1392	>	pref = pre12 * q_i * mu_j
1393	>	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
1394	>	myPot = myPot + sw*vterm
1395	>
1396	>	dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0_dp*ct_j*xhat) &
1397	>	- preRF2*uz_j(1) )
1398	>	dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0_dp*ct_j*yhat) &
1399	>	- preRF2*uz_j(2) )
1400	>	dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0_dp*ct_j*zhat) &
1401	>	- preRF2*uz_j(3) )
1402	>
1403	>	duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
1404	>	duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij )
1405	>	duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij )
1406	>
1407	>	elseif (i_is_Dipole.and.j_is_Charge) then
1408	>	mu_i = ElectrostaticMap(atid1)%dipole_moment
1409	>	q_j = ElectrostaticMap(atid2)%charge
1410	>	uz_i(1) = eFrame(3,atom1)
1411	>	uz_i(2) = eFrame(6,atom1)
1412	>	uz_i(3) = eFrame(9,atom1)
1413	>	ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
1414	>
1415	>	ri2 = riji * riji
1416	>	ri3 = ri2 * riji
1417	>
1418	>	pref = pre12 * q_j * mu_i
1419	>	vterm = pref * ct_i * ( ri2 - preRF2*rij )
1420	>	myPot = myPot + sw*vterm
1421	>
1422	>	dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0_dp*ct_i*xhat) &
1423	>	- preRF2*uz_i(1) )
1424	>	dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0_dp*ct_i*yhat) &
1425	>	- preRF2*uz_i(2) )
1426	>	dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0_dp*ct_i*zhat) &
1427	>	- preRF2*uz_i(3) )
1428	>
1429	>	duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )
1430	>	duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij )
1431	>	duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij )
1432	>
1433	>	endif
1434	>
1435	>
1436	>	! accumulate the forces and torques resulting from the self term
1437	>	f(1,atom1) = f(1,atom1) + dudx
1438	>	f(2,atom1) = f(2,atom1) + dudy
1439	>	f(3,atom1) = f(3,atom1) + dudz
1440	>
1441	>	f(1,atom2) = f(1,atom2) - dudx
1442	>	f(2,atom2) = f(2,atom2) - dudy
1443	>	f(3,atom2) = f(3,atom2) - dudz
1444	>
1445	>	if (i_is_Dipole) then
1446	>	t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1447	>	t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1448	>	t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1449	>	elseif (j_is_Dipole) then
1450	>	t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1451	>	t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1452	>	t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1453	>	endif
1454	>
1455	>	return
1456	>	end subroutine rf_self_excludes
1457	>
1458	>	subroutine accumulate_box_dipole(atom1, eFrame, d, pChg, nChg, pChgPos, &
1459	>	nChgPos, dipVec, pChgCount, nChgCount)
1460	>	integer, intent(in) :: atom1
1461	>	logical :: i_is_Charge
1462	>	logical :: i_is_Dipole
1463	>	integer :: atid1
1464	>	integer :: pChgCount
1465	>	integer :: nChgCount
1466	>	real(kind=dp), intent(in), dimension(3) :: d
1467	>	real(kind=dp), dimension(9,nLocal) :: eFrame
1468	>	real(kind=dp) :: pChg
1469	>	real(kind=dp) :: nChg
1470	>	real(kind=dp), dimension(3) :: pChgPos
1471	>	real(kind=dp), dimension(3) :: nChgPos
1472	>	real(kind=dp), dimension(3) :: dipVec
1473	>	real(kind=dp), dimension(3) :: uz_i
1474	>	real(kind=dp), dimension(3) :: pos
1475	>	real(kind=dp) :: q_i, mu_i
1476	>	real(kind=dp) :: pref, preVal
1477	>
1478	>	if (.not.summationMethodChecked) then
1479	>	call checkSummationMethod()
1480	>	endif
1481	>
1482	>	! this is a local only array, so we use the local atom type id's:
1483	>	atid1 = atid(atom1)
1484	>	i_is_Charge = ElectrostaticMap(atid1)%is_Charge
1485	>	i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
1486	>
1487	>	if (i_is_Charge) then
1488	>	q_i = ElectrostaticMap(atid1)%charge
1489	>	! convert to the proper units
1490	>	q_i = q_i * chargeToC
1491	>	pos = d * angstromToM
1492	>
1493	>	if (q_i.le.0.0_dp) then
1494	>	nChg = nChg - q_i
1495	>	nChgPos(1) = nChgPos(1) + pos(1)
1496	>	nChgPos(2) = nChgPos(2) + pos(2)
1497	>	nChgPos(3) = nChgPos(3) + pos(3)
1498	>	nChgCount = nChgCount + 1
1499	>
1500	>	else
1501	>	pChg = pChg + q_i
1502	>	pChgPos(1) = pChgPos(1) + pos(1)
1503	>	pChgPos(2) = pChgPos(2) + pos(2)
1504	>	pChgPos(3) = pChgPos(3) + pos(3)
1505	>	pChgCount = pChgCount + 1
1506	>
1507	>	endif
1508	>
1509	>	endif
1510	>
1511	>	if (i_is_Dipole) then
1512	>	mu_i = ElectrostaticMap(atid1)%dipole_moment
1513	>	uz_i(1) = eFrame(3,atom1)
1514	>	uz_i(2) = eFrame(6,atom1)
1515	>	uz_i(3) = eFrame(9,atom1)
1516	>	! convert to the proper units
1517	>	mu_i = mu_i * debyeToCm
1518	>
1519	>	dipVec(1) = dipVec(1) + uz_i(1)*mu_i
1520	>	dipVec(2) = dipVec(2) + uz_i(2)*mu_i
1521	>	dipVec(3) = dipVec(3) + uz_i(3)*mu_i
1522	>
1523	>	endif
1524	>
1525	>	return
1526	>	end subroutine accumulate_box_dipole
1527	>
1528		end module electrostatic_module

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