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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 2381 by chrisfen, Tue Oct 18 15:01:42 2005 UTC vs.
Revision 2717 by gezelter, Mon Apr 17 21:49:12 2006 UTC

#	Line 47 | Line 47 | module electrostatic_module
47		use vector_class
48		use simulation
49		use status
50	+	use interpolation
51		#ifdef IS_MPI
52		use mpiSimulation
53		#endif
#	Line 58 | Line 59 | module electrostatic_module
59		#define __FORTRAN90
60		#include "UseTheForce/DarkSide/fInteractionMap.h"
61		#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
62	+	#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h"
63
64
65		!! these prefactors convert the multipole interactions into kcal / mol
66		!! all were computed assuming distances are measured in angstroms
67		!! Charge-Charge, assuming charges are measured in electrons
68	<	real(kind=dp), parameter :: pre11 = 332.0637778_dp
68	>	real(kind=dp), parameter :: pre11 = 332.0637778d0
69		!! Charge-Dipole, assuming charges are measured in electrons, and
70		!! dipoles are measured in debyes
71	<	real(kind=dp), parameter :: pre12 = 69.13373_dp
71	>	real(kind=dp), parameter :: pre12 = 69.13373d0
72		!! Dipole-Dipole, assuming dipoles are measured in debyes
73	<	real(kind=dp), parameter :: pre22 = 14.39325_dp
73	>	real(kind=dp), parameter :: pre22 = 14.39325d0
74		!! Charge-Quadrupole, assuming charges are measured in electrons, and
75		!! quadrupoles are measured in 10^-26 esu cm^2
76		!! This unit is also known affectionately as an esu centi-barn.
77	<	real(kind=dp), parameter :: pre14 = 69.13373_dp
77	>	real(kind=dp), parameter :: pre14 = 69.13373d0
78
79	<	!! variables to handle different summation methods for long-range electrostatics:
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.
87	–	real(kind=DP), save :: constERFC = 0.0_DP
92		real(kind=DP), save :: constEXP = 0.0_DP
89	–	logical, save :: haveDWAconstants = .false.
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
#	Line 97 | Line 100 | module electrostatic_module
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	<	logical, save :: preRFCalculated = .false.
104	<
105	<	#ifdef __IFC
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 :: setDampedWolfAlpha
123	>	public :: setDampingAlpha
124		public :: setReactionFieldDielectric
125	<	public :: setReactionFieldPrefactor
125	>	public :: buildElectroSplines
126		public :: newElectrostaticType
127		public :: setCharge
128		public :: setDipoleMoment
#	Line 117 | Line 131 | module electrostatic_module
131		public :: doElectrostaticPair
132		public :: getCharge
133		public :: getDipoleMoment
120	–	public :: pre22
134		public :: destroyElectrostaticTypes
135	<	public :: accumulate_rf
136	<	public :: accumulate_self_rf
124	<	public :: reaction_field_final
125	<	public :: rf_correct_forces
135	>	public :: self_self
136	>	public :: rf_self_excludes
137
138	+
139		type :: Electrostatic
140		integer :: c_ident
141		logical :: is_Charge = .false.
#	Line 139 | Line 151 | contains
151
152		type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap
153
154	+	logical, save :: hasElectrostaticMap
155	+
156		contains
157
158		subroutine setElectrostaticSummationMethod(the_ESM)
#	Line 152 | Line 166 | contains
166
167		end subroutine setElectrostaticSummationMethod
168
169	+	subroutine setScreeningMethod(the_SM)
170	+	integer, intent(in) :: the_SM
171	+	screeningMethod = the_SM
172	+	end subroutine setScreeningMethod
173	+
174		subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw)
175		real(kind=dp), intent(in) :: thisRcut
176		real(kind=dp), intent(in) :: thisRsw
177		defaultCutoff = thisRcut
178	+	defaultCutoff2 = defaultCutoff*defaultCutoff
179		rrf = defaultCutoff
180		rt = thisRsw
181		haveDefaultCutoff = .true.
182		end subroutine setElectrostaticCutoffRadius
183
184	<	subroutine setDampedWolfAlpha(thisAlpha)
184	>	subroutine setDampingAlpha(thisAlpha)
185		real(kind=dp), intent(in) :: thisAlpha
186		dampingAlpha = thisAlpha
187	+	alpha2 = dampingAlpha*dampingAlpha
188		haveDampingAlpha = .true.
189	<	end subroutine setDampedWolfAlpha
189	>	end subroutine setDampingAlpha
190
191		subroutine setReactionFieldDielectric(thisDielectric)
192		real(kind=dp), intent(in) :: thisDielectric
#	Line 173 | Line 194 | contains
194		haveDielectric = .true.
195		end subroutine setReactionFieldDielectric
196
197	<	subroutine setReactionFieldPrefactor
198	<	if (haveDefaultCutoff .and. haveDielectric) then
178	<	defaultCutoff2 = defaultCutoff*defaultCutoff
179	<	preRF = pre22 * 2.0d0*(dielectric-1.0d0) / &
180	<	((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff)
181	<	preRFCalculated = .true.
182	<	else if (.not.haveDefaultCutoff) then
183	<	call handleError("setReactionFieldPrefactor", "Default cutoff not set")
184	<	else
185	<	call handleError("setReactionFieldPrefactor", "Dielectric not set")
186	<	endif
187	<	end subroutine setReactionFieldPrefactor
197	>	subroutine buildElectroSplines()
198	>	end subroutine buildElectroSplines
199
200		subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
201		is_SplitDipole, is_Quadrupole, is_Tap, status)
#	Line 213 | Line 224 | contains
224		return
225		end if
226
227	<	if (.not. allocated(ElectrostaticMap)) then
217	<	allocate(ElectrostaticMap(nAtypes))
218	<	endif
227	>	allocate(ElectrostaticMap(nAtypes))
228
229		end if
230
#	Line 233 | Line 242 | contains
242		ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole
243		ElectrostaticMap(myATID)%is_Tap = is_Tap
244
245	+	hasElectrostaticMap = .true.
246	+
247		end subroutine newElectrostaticType
248
249		subroutine setCharge(c_ident, charge, status)
#	Line 244 | Line 255 | contains
255		status = 0
256		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
257
258	<	if (.not.allocated(ElectrostaticMap)) then
258	>	if (.not.hasElectrostaticMap) then
259		call handleError("electrostatic", "no ElectrostaticMap was present before first call of setCharge!")
260		status = -1
261		return
#	Line 274 | Line 285 | contains
285		status = 0
286		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
287
288	<	if (.not.allocated(ElectrostaticMap)) then
288	>	if (.not.hasElectrostaticMap) then
289		call handleError("electrostatic", "no ElectrostaticMap was present before first call of setDipoleMoment!")
290		status = -1
291		return
#	Line 304 | Line 315 | contains
315		status = 0
316		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
317
318	<	if (.not.allocated(ElectrostaticMap)) then
318	>	if (.not.hasElectrostaticMap) then
319		call handleError("electrostatic", "no ElectrostaticMap was present before first call of setSplitDipoleDistance!")
320		status = -1
321		return
#	Line 334 | Line 345 | contains
345		status = 0
346		myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
347
348	<	if (.not.allocated(ElectrostaticMap)) then
348	>	if (.not.hasElectrostaticMap) then
349		call handleError("electrostatic", "no ElectrostaticMap was present before first call of setQuadrupoleMoments!")
350		status = -1
351		return
#	Line 365 | Line 376 | contains
376		integer :: localError
377		real(kind=dp) :: c
378
379	<	if (.not.allocated(ElectrostaticMap)) then
379	>	if (.not.hasElectrostaticMap) then
380		call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!")
381		return
382		end if
#	Line 383 | Line 394 | contains
394		integer :: localError
395		real(kind=dp) :: dm
396
397	<	if (.not.allocated(ElectrostaticMap)) then
397	>	if (.not.hasElectrostaticMap) then
398		call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!")
399		return
400		end if
#	Line 407 | Line 418 | contains
418		rcuti3 = rcuti2*rcuti
419		rcuti4 = rcuti2*rcuti2
420
421	<	if (summationMethod .eq. DAMPED_WOLF) then
422	<	if (.not.haveDWAconstants) then
423	<
413	<	if (.not.haveDampingAlpha) then
414	<	call handleError("checkSummationMethod", "no Damping Alpha set!")
415	<	endif
416	<
417	<	if (.not.haveDefaultCutoff) then
418	<	call handleError("checkSummationMethod", "no Default Cutoff set!")
419	<	endif
420	<
421	<	constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff)
422	<	constERFC = derfc(dampingAlpha*defaultCutoff)
423	<	invRootPi = 0.56418958354775628695d0
424	<	alphaPi = 2*dampingAlpha*invRootPi
425	<
426	<	haveDWAconstants = .true.
421	>	if (screeningMethod .eq. DAMPED) then
422	>	if (.not.haveDampingAlpha) then
423	>	call handleError("checkSummationMethod", "no Damping Alpha set!")
424		endif
425	+
426	+	if (.not.haveDefaultCutoff) then
427	+	call handleError("checkSummationMethod", "no Default Cutoff set!")
428	+	endif
429	+
430	+	constEXP = exp(-alpha2*defaultCutoff2)
431	+	invRootPi = 0.56418958354775628695d0
432	+	alphaPi = 2.0d0*dampingAlpha*invRootPi
433	+	f0c = derfc(dampingAlpha*defaultCutoff)
434	+	f1c = alphaPi*defaultCutoff*constEXP + f0c
435	+	f2c = alphaPi*2.0d0*alpha2*constEXP
436	+	f3c = alphaPi*2.0d0*alpha2*constEXP*defaultCutoff2*defaultCutoff
437		endif
438
439		if (summationMethod .eq. REACTION_FIELD) then
440	<	if (.not.haveDielectric) then
441	<	call handleError("checkSummationMethod", "no reaction field Dielectric set!")
440	>	if (haveDielectric) then
441	>	defaultCutoff2 = defaultCutoff*defaultCutoff
442	>	preRF = (dielectric-1.0d0) / &
443	>	((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff)
444	>	preRF2 = 2.0d0*preRF
445	>	else
446	>	call handleError("checkSummationMethod", "Dielectric not set")
447		endif
448	+
449		endif
450
451		summationMethodChecked = .true.
452		end subroutine checkSummationMethod
453
454
455	<
441	<	subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
455	>	subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, &
456		vpair, fpair, pot, eFrame, f, t, do_pot)
457
458		logical, intent(in) :: do_pot
#	Line 446 | Line 460 | contains
460		integer, intent(in) :: atom1, atom2
461		integer :: localError
462
463	<	real(kind=dp), intent(in) :: rij, r2, sw
463	>	real(kind=dp), intent(in) :: rij, r2, sw, rcut
464		real(kind=dp), intent(in), dimension(3) :: d
465		real(kind=dp), intent(inout) :: vpair
466	<	real(kind=dp), intent(inout), dimension(3) :: fpair
466	>	real(kind=dp), intent(inout), dimension(3) :: fpair
467
468		real( kind = dp ) :: pot
469		real( kind = dp ), dimension(9,nLocal) :: eFrame
470		real( kind = dp ), dimension(3,nLocal) :: f
471	+	real( kind = dp ), dimension(3,nLocal) :: felec
472		real( kind = dp ), dimension(3,nLocal) :: t
473
474		real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
#	Line 471 | Line 486 | contains
486		real (kind=dp) :: cx_i, cy_i, cz_i
487		real (kind=dp) :: cx_j, cy_j, cz_j
488		real (kind=dp) :: cx2, cy2, cz2
489	<	real (kind=dp) :: ct_i, ct_j, ct_ij, a1
489	>	real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1
490		real (kind=dp) :: riji, ri, ri2, ri3, ri4
491		real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
492		real (kind=dp) :: xhat, yhat, zhat
493		real (kind=dp) :: dudx, dudy, dudz
494		real (kind=dp) :: scale, sc2, bigR
495	<	real (kind=dp) :: varERFC, varEXP
496	<	real (kind=dp) :: limScale
495	>	real (kind=dp) :: varEXP
496	>	real (kind=dp) :: pot_term
497	>	real (kind=dp) :: preVal, rfVal
498	>	real (kind=dp) :: f13, f134
499
483	–	if (.not.allocated(ElectrostaticMap)) then
484	–	call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
485	–	return
486	–	end if
487	–
500		if (.not.summationMethodChecked) then
501		call checkSummationMethod()
490	–
502		endif
503
493	–
504		#ifdef IS_MPI
505		me1 = atid_Row(atom1)
506		me2 = atid_Col(atom2)
#	Line 625 | Line 635 | contains
635		cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
636		endif
637
638	<	epot = 0.0_dp
639	<	dudx = 0.0_dp
640	<	dudy = 0.0_dp
641	<	dudz = 0.0_dp
638	>	epot = 0.0d0
639	>	dudx = 0.0d0
640	>	dudy = 0.0d0
641	>	dudz = 0.0d0
642
643	<	dudux_i = 0.0_dp
644	<	duduy_i = 0.0_dp
645	<	duduz_i = 0.0_dp
643	>	dudux_i = 0.0d0
644	>	duduy_i = 0.0d0
645	>	duduz_i = 0.0d0
646
647	<	dudux_j = 0.0_dp
648	<	duduy_j = 0.0_dp
649	<	duduz_j = 0.0_dp
647	>	dudux_j = 0.0d0
648	>	duduy_j = 0.0d0
649	>	duduz_j = 0.0d0
650
651		if (i_is_Charge) then
652
653		if (j_is_Charge) then
654	+	if (screeningMethod .eq. DAMPED) then
655	+	f0 = derfc(dampingAlpha*rij)
656	+	varEXP = exp(-alpha2*rij*rij)
657	+	f1 = alphaPi*rij*varEXP + f0
658	+	endif
659
660	<	if (summationMethod .eq. UNDAMPED_WOLF) then
660	>	preVal = pre11 * q_i * q_j
661
662	<	vterm = pre11 * q_i * q_j * (riji - rcuti)
663	<	vpair = vpair + vterm
649	<	epot = epot + sw*vterm
662	>	if (summationMethod .eq. SHIFTED_POTENTIAL) then
663	>	vterm = preVal * (riji*f0 - rcuti*f0c)
664
665	<	dudr  = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)*riji
665	>	dudr  = -sw * preVal * riji * riji * f1
666	>
667	>	elseif (summationMethod .eq. SHIFTED_FORCE) then
668	>	vterm = preVal * ( riji*f0 - rcuti*f0c + &
669	>	f1c*rcuti2*(rij-defaultCutoff) )
670
671	<	dudx = dudx + dudr * d(1)
672	<	dudy = dudy + dudr * d(2)
673	<	dudz = dudz + dudr * d(3)
674	<
675	<	elseif (summationMethod .eq. DAMPED_WOLF) then
658	<
659	<	varERFC = derfc(dampingAlpha*rij)
660	<	varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij)
661	<	vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti)
662	<	vpair = vpair + vterm
663	<	epot = epot + sw*vterm
671	>	dudr  = -sw*preVal * (riji*riji*f1 - rcuti2*f1c)
672	>
673	>	elseif (summationMethod .eq. REACTION_FIELD) then
674	>	rfVal = preRF*rij*rij
675	>	vterm = preVal * ( riji + rfVal )
676
677	<	dudr  = -sw*pre11*q_i*q_j * ( riji*((varERFC*riji*riji &
678	<	+ alphaPi*varEXP) &
667	<	- (constERFC*rcuti2 &
668	<	+ alphaPi*constEXP)) )
669	<
670	<	dudx = dudx + dudr * d(1)
671	<	dudy = dudy + dudr * d(2)
672	<	dudz = dudz + dudr * d(3)
673	<
677	>	dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
678	>
679		else
680	<
676	<	vterm = pre11 * q_i * q_j * riji
677	<	vpair = vpair + vterm
678	<	epot = epot + sw*vterm
680	>	vterm = preVal * riji*f0
681
682	<	dudr  = - sw * vterm * riji
683	<
682	<	dudx = dudx + dudr * xhat
683	<	dudy = dudy + dudr * yhat
684	<	dudz = dudz + dudr * zhat
685	<
682	>	dudr  = - sw * preVal * riji*riji*f1
683	>
684		endif
685
686	+	vpair = vpair + vterm
687	+	epot = epot + sw*vterm
688	+
689	+	dudx = dudx + dudr * xhat
690	+	dudy = dudy + dudr * yhat
691	+	dudz = dudz + dudr * zhat
692	+
693		endif
694
695		if (j_is_Dipole) then
696	+	if (screeningMethod .eq. DAMPED) then
697	+	f0 = derfc(dampingAlpha*rij)
698	+	varEXP = exp(-alpha2*rij*rij)
699	+	f1 = alphaPi*rij*varEXP + f0
700	+	f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij
701	+	endif
702
703		pref = pre12 * q_i * mu_j
704
705	<	if (summationMethod .eq. UNDAMPED_WOLF) then
705	>	if (summationMethod .eq. REACTION_FIELD) then
706		ri2 = riji * riji
707		ri3 = ri2 * riji
708	<
709	<	pref = pre12 * q_i * mu_j
699	<	vterm = - pref * ct_j * (ri2 - rcuti2)
708	>
709	>	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
710		vpair = vpair + vterm
711		epot = epot + sw*vterm
712
#	Line 704 | Line 714 | contains
714		!! r_j - r_i and the charge-dipole potential takes the origin
715		!! as the point dipole, which is atom j in this case.
716
717	<	dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
718	<	- rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) )
719	<	dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
720	<	- rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) )
721	<	dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
722	<	- rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) )
723	<
724	<	duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
725	<	duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
716	<	duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
717	>	dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - &
718	>	preRF2*uz_j(1) )
719	>	dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - &
720	>	preRF2*uz_j(2) )
721	>	dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - &
722	>	preRF2*uz_j(3) )
723	>	duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij )
724	>	duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij )
725	>	duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij )
726
727		else
728		if (j_is_SplitDipole) then
729	<	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
730	<	ri = 1.0_dp / BigR
729	>	BigR = sqrt(r2 + 0.25d0 * d_j * d_j)
730	>	ri = 1.0d0 / BigR
731		scale = rij * ri
732		else
733		ri = riji
734	<	scale = 1.0_dp
734	>	scale = 1.0d0
735		endif
736
737		ri2 = ri * ri
738		ri3 = ri2 * ri
739		sc2 = scale * scale
740
741	<	pref = pre12 * q_i * mu_j
742	<	vterm = - pref * ct_j * ri2 * scale
741	>	pot_term =  ri2 * scale * f1
742	>	vterm = - pref * ct_j * pot_term
743		vpair = vpair + vterm
744		epot = epot + sw*vterm
745
#	Line 738 | Line 747 | contains
747		!! r_j - r_i and the charge-dipole potential takes the origin
748		!! as the point dipole, which is atom j in this case.
749
750	<	dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
751	<	dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
752	<	dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
753	<
754	<	duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale
755	<	duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale
756	<	duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale
750	>	dudx = dudx - sw*pref * ri3 * ( uz_j(1)*f1 - &
751	>	ct_j*xhat*sc2*( 3.0d0*f1 + f3 ) )
752	>	dudy = dudy - sw*pref * ri3 * ( uz_j(2)*f1 - &
753	>	ct_j*yhat*sc2*( 3.0d0*f1 + f3 ) )
754	>	dudz = dudz - sw*pref * ri3 * ( uz_j(3)*f1 - &
755	>	ct_j*zhat*sc2*( 3.0d0*f1 + f3 ) )
756	>
757	>	duduz_j(1) = duduz_j(1) - sw*pref * pot_term * xhat
758	>	duduz_j(2) = duduz_j(2) - sw*pref * pot_term * yhat
759	>	duduz_j(3) = duduz_j(3) - sw*pref * pot_term * zhat
760
761		endif
762		endif
763
764		if (j_is_Quadrupole) then
765	+	if (screeningMethod .eq. DAMPED) then
766	+	f0 = derfc(dampingAlpha*rij)
767	+	varEXP = exp(-alpha2*rij*rij)
768	+	f1 = alphaPi*rij*varEXP + f0
769	+	f2 = alphaPi*2.0d0*alpha2*varEXP
770	+	f3 = f2*rij*rij*rij
771	+	f4 = 2.0d0*alpha2*f2*rij
772	+	endif
773	+
774		ri2 = riji * riji
775		ri3 = ri2 * riji
776		ri4 = ri2 * ri2
#	Line 757 | Line 778 | contains
778		cy2 = cy_j * cy_j
779		cz2 = cz_j * cz_j
780
781	<	if (summationMethod .eq. UNDAMPED_WOLF) then
782	<	pref =  pre14 * q_i / 3.0_dp
783	<	vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
784	<	qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
785	<	qzz_j * (3.0_dp*cz2 - 1.0_dp) )
786	<	vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
787	<	qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
767	<	qzz_j * (3.0_dp*cz2 - 1.0_dp) )
768	<	vpair = vpair + ( vterm1 - vterm2 )
769	<	epot = epot + sw*( vterm1 - vterm2 )
770	<
771	<	dudx = dudx - (5.0_dp * &
772	<	(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( &
773	<	(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - &
774	<	qxx_j*2.0_dp*(xhat - rcuti*d(1))) + &
775	<	(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - &
776	<	qyy_j*2.0_dp*(xhat - rcuti*d(1))) + &
777	<	(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - &
778	<	qzz_j*2.0_dp*(xhat - rcuti*d(1))) )
779	<	dudy = dudy - (5.0_dp * &
780	<	(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( &
781	<	(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - &
782	<	qxx_j*2.0_dp*(yhat - rcuti*d(2))) + &
783	<	(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - &
784	<	qyy_j*2.0_dp*(yhat - rcuti*d(2))) + &
785	<	(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - &
786	<	qzz_j*2.0_dp*(yhat - rcuti*d(2))) )
787	<	dudz = dudz - (5.0_dp * &
788	<	(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( &
789	<	(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - &
790	<	qxx_j*2.0_dp*(zhat - rcuti*d(3))) + &
791	<	(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - &
792	<	qyy_j*2.0_dp*(zhat - rcuti*d(3))) + &
793	<	(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - &
794	<	qzz_j*2.0_dp*(zhat - rcuti*d(3))) )
795	<
796	<	dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -&
797	<	rcuti4*(qxx_j*6.0_dp*cx_j*d(1)))
798	<	dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -&
799	<	rcuti4*(qxx_j*6.0_dp*cx_j*d(2)))
800	<	dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -&
801	<	rcuti4*(qxx_j*6.0_dp*cx_j*d(3)))
802	<
803	<	duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -&
804	<	rcuti4*(qyy_j*6.0_dp*cx_j*d(1)))
805	<	duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -&
806	<	rcuti4*(qyy_j*6.0_dp*cx_j*d(2)))
807	<	duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -&
808	<	rcuti4*(qyy_j*6.0_dp*cx_j*d(3)))
809	<
810	<	duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -&
811	<	rcuti4*(qzz_j*6.0_dp*cx_j*d(1)))
812	<	duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -&
813	<	rcuti4*(qzz_j*6.0_dp*cx_j*d(2)))
814	<	duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -&
815	<	rcuti4*(qzz_j*6.0_dp*cx_j*d(3)))
816	<
817	<	else
818	<	pref =  pre14 * q_i / 3.0_dp
819	<	vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
820	<	qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
821	<	qzz_j * (3.0_dp*cz2 - 1.0_dp))
822	<	vpair = vpair + vterm
823	<	epot = epot + sw*vterm
824	<
825	<	dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
826	<	qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
827	<	qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
828	<	qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
829	<	dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( &
830	<	qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
831	<	qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
832	<	qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
833	<	dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( &
834	<	qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
835	<	qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
836	<	qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
837	<
838	<	dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
839	<	dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
840	<	dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
841	<
842	<	duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
843	<	duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
844	<	duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
845	<
846	<	duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
847	<	duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
848	<	duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
781	>	pref =  pre14 * q_i / 3.0d0
782	>	pot_term = ri3*(qxx_j * (3.0d0*cx2 - 1.0d0) + &
783	>	qyy_j * (3.0d0*cy2 - 1.0d0) + &
784	>	qzz_j * (3.0d0*cz2 - 1.0d0))
785	>	vterm = pref * (pot_term*f1 + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f2)
786	>	vpair = vpair + vterm
787	>	epot = epot + sw*vterm
788
789	<	endif
789	>	dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + &
790	>	sw*pref*ri4 * ( &
791	>	qxx_j*(2.0d0*cx_j*ux_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
792	>	qyy_j*(2.0d0*cy_j*uy_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
793	>	qzz_j*(2.0d0*cz_j*uz_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) ) &
794	>	+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
795	>	dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + &
796	>	sw*pref*ri4 * ( &
797	>	qxx_j*(2.0d0*cx_j*ux_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
798	>	qyy_j*(2.0d0*cy_j*uy_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
799	>	qzz_j*(2.0d0*cz_j*uz_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) ) &
800	>	+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
801	>	dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + &
802	>	sw*pref*ri4 * ( &
803	>	qxx_j*(2.0d0*cx_j*ux_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
804	>	qyy_j*(2.0d0*cy_j*uy_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
805	>	qzz_j*(2.0d0*cz_j*uz_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) ) &
806	>	+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
807	>
808	>	dudux_j(1) = dudux_j(1) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*xhat) &
809	>	* (3.0d0*f1 + f3) )
810	>	dudux_j(2) = dudux_j(2) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*yhat) &
811	>	* (3.0d0*f1 + f3) )
812	>	dudux_j(3) = dudux_j(3) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*zhat) &
813	>	* (3.0d0*f1 + f3) )
814	>
815	>	duduy_j(1) = duduy_j(1) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*xhat) &
816	>	* (3.0d0*f1 + f3) )
817	>	duduy_j(2) = duduy_j(2) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*yhat) &
818	>	* (3.0d0*f1 + f3) )
819	>	duduy_j(3) = duduy_j(3) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*zhat) &
820	>	* (3.0d0*f1 + f3) )
821	>
822	>	duduz_j(1) = duduz_j(1) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*xhat) &
823	>	* (3.0d0*f1 + f3) )
824	>	duduz_j(2) = duduz_j(2) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*yhat) &
825	>	* (3.0d0*f1 + f3) )
826	>	duduz_j(3) = duduz_j(3) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*zhat) &
827	>	* (3.0d0*f1 + f3) )
828	>
829		endif
830		endif
831	<
831	>
832		if (i_is_Dipole) then
833
834		if (j_is_Charge) then
835	+	if (screeningMethod .eq. DAMPED) then
836	+	f0 = derfc(dampingAlpha*rij)
837	+	varEXP = exp(-alpha2*rij*rij)
838	+	f1 = alphaPi*rij*varEXP + f0
839	+	f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij
840	+	endif
841
842		pref = pre12 * q_j * mu_i
843
844	<	if (summationMethod .eq. UNDAMPED_WOLF) then
844	>	if (summationMethod .eq. SHIFTED_POTENTIAL) then
845		ri2 = riji * riji
846		ri3 = ri2 * riji
847	+
848	+	pot_term = ri2*f1 - rcuti2*f1c
849	+	vterm = pref * ct_i * pot_term
850	+	vpair = vpair + vterm
851	+	epot = epot + sw*vterm
852	+
853	+	dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) )
854	+	dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) )
855	+	dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) )
856	+
857	+	duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
858	+	duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
859	+	duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
860
861	<	pref = pre12 * q_j * mu_i
862	<	vterm = pref * ct_i * (ri2 - rcuti2)
861	>	elseif (summationMethod .eq. SHIFTED_FORCE) then
862	>	ri2 = riji * riji
863	>	ri3 = ri2 * riji
864	>
865	>	!! might need a -(f1c-f0c) or dct_i/dr in the derivative term...
866	>	pot_term = ri2*f1 - rcuti2*f1c + &
867	>	(2.0d0*rcuti3*f1c + f2c)*( rij - defaultCutoff )
868	>	vterm = pref * ct_i * pot_term
869		vpair = vpair + vterm
870		epot = epot + sw*vterm
871
872	<	!! this has a + sign in the () because the rij vector is
873	<	!! r_j - r_i and the charge-dipole potential takes the origin
874	<	!! as the point dipole, which is atom j in this case.
872	>	dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) &
873	>	- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
874	>	dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) &
875	>	- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
876	>	dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) &
877	>	- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
878
879	<	dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) &
880	<	- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) )
881	<	dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) &
882	<	- rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) )
883	<	dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) &
884	<	- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) )
879	>	duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
880	>	duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
881	>	duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
882	>
883	>	elseif (summationMethod .eq. REACTION_FIELD) then
884	>	ri2 = riji * riji
885	>	ri3 = ri2 * riji
886	>
887	>	vterm = pref * ct_i * ( ri2 - preRF2*rij )
888	>	vpair = vpair + vterm
889	>	epot = epot + sw*vterm
890
891	<	duduz_i(1) = duduz_i(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
892	<	duduz_i(2) = duduz_i(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
893	<	duduz_i(3) = duduz_i(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
891	>	dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - &
892	>	preRF2*uz_i(1) )
893	>	dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - &
894	>	preRF2*uz_i(2) )
895	>	dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - &
896	>	preRF2*uz_i(3) )
897	>
898	>	duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij )
899	>	duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij )
900	>	duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij )
901
902		else
903		if (i_is_SplitDipole) then
904	<	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
905	<	ri = 1.0_dp / BigR
904	>	BigR = sqrt(r2 + 0.25d0 * d_i * d_i)
905	>	ri = 1.0d0 / BigR
906		scale = rij * ri
907		else
908		ri = riji
909	<	scale = 1.0_dp
909	>	scale = 1.0d0
910		endif
911
912		ri2 = ri * ri
913		ri3 = ri2 * ri
914		sc2 = scale * scale
915
916	<	pref = pre12 * q_j * mu_i
917	<	vterm = pref * ct_i * ri2 * scale
916	>	pot_term = ri2 * f1 * scale
917	>	vterm = pref * ct_i * pot_term
918		vpair = vpair + vterm
919		epot = epot + sw*vterm
920
921	<	dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
922	<	dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
923	<	dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
921	>	dudx = dudx + sw*pref * ri3 * ( uz_i(1)*f1 - &
922	>	ct_i*xhat*sc2*( 3.0d0*f1 + f3 ) )
923	>	dudy = dudy + sw*pref * ri3 * ( uz_i(2)*f1 - &
924	>	ct_i*yhat*sc2*( 3.0d0*f1 + f3 ) )
925	>	dudz = dudz + sw*pref * ri3 * ( uz_i(3)*f1 - &
926	>	ct_i*zhat*sc2*( 3.0d0*f1 + f3 ) )
927
928	<	duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale
929	<	duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale
930	<	duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale
928	>	duduz_i(1) = duduz_i(1) + sw*pref * pot_term * xhat
929	>	duduz_i(2) = duduz_i(2) + sw*pref * pot_term * yhat
930	>	duduz_i(3) = duduz_i(3) + sw*pref * pot_term * zhat
931		endif
932		endif
933
934		if (j_is_Dipole) then
935	+	if (screeningMethod .eq. DAMPED) then
936	+	f0 = derfc(dampingAlpha*rij)
937	+	varEXP = exp(-alpha2*rij*rij)
938	+	f1 = alphaPi*rij*varEXP + f0
939	+	f2 = alphaPi*2.0d0*alpha2*varEXP
940	+	f3 = f2*rij*rij*rij
941	+	f4 = 2.0d0*alpha2*f3*rij*rij
942	+	endif
943
944	<	if (summationMethod .eq. UNDAMPED_WOLF) then
945	<	ri2 = riji * riji
946	<	ri3 = ri2 * riji
947	<	ri4 = ri2 * ri2
944	>	ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
945	>
946	>	ri2 = riji * riji
947	>	ri3 = ri2 * riji
948	>	ri4 = ri2 * ri2
949	>
950	>	pref = pre22 * mu_i * mu_j
951
952	<	pref = pre22 * mu_i * mu_j
953	<	vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j)
952	>	if (summationMethod .eq. REACTION_FIELD) then
953	>	vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - &
954	>	preRF2*ct_ij )
955		vpair = vpair + vterm
956		epot = epot + sw*vterm
957
958		a1 = 5.0d0 * ct_i * ct_j - ct_ij
959
960		dudx = dudx + sw*pref*3.0d0*ri4 &
961	<	* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) &
929	<	- sw*pref*3.0d0*rcuti4 &
930	<	* (a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1))
961	>	* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
962		dudy = dudy + sw*pref*3.0d0*ri4 &
963	<	* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) &
933	<	- sw*pref*3.0d0*rcuti4 &
934	<	* (a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2))
963	>	* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
964		dudz = dudz + sw*pref*3.0d0*ri4 &
965	<	* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) &
937	<	- sw*pref*3.0d0*rcuti4 &
938	<	* (a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3))
965	>	* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
966
967		duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
968	<	- rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti))
968	>	- preRF2*uz_j(1))
969		duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
970	<	- rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti))
970	>	- preRF2*uz_j(2))
971		duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
972	<	- rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti))
972	>	- preRF2*uz_j(3))
973		duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
974	<	- rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti))
974	>	- preRF2*uz_i(1))
975		duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
976	<	- rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti))
976	>	- preRF2*uz_i(2))
977		duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
978	<	- rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti))
978	>	- preRF2*uz_i(3))
979
980		else
981		if (i_is_SplitDipole) then
982		if (j_is_SplitDipole) then
983	<	BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
983	>	BigR = sqrt(r2 + 0.25d0 * d_i * d_i + 0.25d0 * d_j * d_j)
984		else
985	<	BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
985	>	BigR = sqrt(r2 + 0.25d0 * d_i * d_i)
986		endif
987	<	ri = 1.0_dp / BigR
987	>	ri = 1.0d0 / BigR
988		scale = rij * ri
989		else
990		if (j_is_SplitDipole) then
991	<	BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
992	<	ri = 1.0_dp / BigR
991	>	BigR = sqrt(r2 + 0.25d0 * d_j * d_j)
992	>	ri = 1.0d0 / BigR
993		scale = rij * ri
994		else
995		ri = riji
996	<	scale = 1.0_dp
996	>	scale = 1.0d0
997		endif
998		endif
999
973	–	ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
974	–
975	–	ri2 = ri * ri
976	–	ri3 = ri2 * ri
977	–	ri4 = ri2 * ri2
1000		sc2 = scale * scale
1001	<
1002	<	pref = pre22 * mu_i * mu_j
1003	<	vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
1001	>
1002	>	pot_term = (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
1003	>	vterm = pref * ( ri3*pot_term*f1 + (ct_i * ct_j)*f2 )
1004		vpair = vpair + vterm
1005		epot = epot + sw*vterm
1006
1007	<	a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
1008	<
987	<	dudx = dudx + sw*pref*3.0d0*ri4*scale &
988	<	*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
989	<	dudy = dudy + sw*pref*3.0d0*ri4*scale &
990	<	*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
991	<	dudz = dudz + sw*pref*3.0d0*ri4*scale &
992	<	*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1007	>	f13 = f1+f3
1008	>	f134 = f13 + f4
1009
1010	<	duduz_i(1) = duduz_i(1) + sw*pref*ri3 &
1011	<	*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
1012	<	duduz_i(2) = duduz_i(2) + sw*pref*ri3 &
1013	<	*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
1014	<	duduz_i(3) = duduz_i(3) + sw*pref*ri3 &
1015	<	*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
1010	>	!!$             dudx = dudx + sw*pref * ( ri4*scale*( &
1011	>	!!$                  3.0d0*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))*f1 &
1012	>	!!$                  - pot_term*f3) &
1013	>	!!$                  + 2.0d0*ct_i*ct_j*xhat*(ct_i*uz_j(1)+ct_j*uz_i(1))*f3 &
1014	>	!!$                  + (ct_i * ct_j)*f4 )
1015	>	!!$             dudy = dudy + sw*pref * ( ri4*scale*( &
1016	>	!!$                  3.0d0*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))*f1 &
1017	>	!!$                  - pot_term*f3) &
1018	>	!!$                  + 2.0d0*ct_i*ct_j*yhat*(ct_i*uz_j(2)+ct_j*uz_i(2))*f3 &
1019	>	!!$                  + (ct_i * ct_j)*f4 )
1020	>	!!$             dudz = dudz + sw*pref * ( ri4*scale*( &
1021	>	!!$                  3.0d0*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))*f1 &
1022	>	!!$                  - pot_term*f3) &
1023	>	!!$                  + 2.0d0*ct_i*ct_j*zhat*(ct_i*uz_j(3)+ct_j*uz_i(3))*f3 &
1024	>	!!$                  + (ct_i * ct_j)*f4 )
1025	>
1026	>	dudx = dudx + sw*pref * ( ri4*scale*( &
1027	>	15.0d0*(ct_i * ct_j * sc2)*xhat*f134 - &
1028	>	3.0d0*(ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*f134) )
1029	>	dudy = dudy + sw*pref * ( ri4*scale*( &
1030	>	15.0d0*(ct_i * ct_j * sc2)*yhat*f134 - &
1031	>	3.0d0*(ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*f134) )
1032	>	dudz = dudz + sw*pref * ( ri4*scale*( &
1033	>	15.0d0*(ct_i * ct_j * sc2)*zhat*f134 - &
1034	>	3.0d0*(ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*f134) )
1035
1036	<	duduz_j(1) = duduz_j(1) + sw*pref*ri3 &
1037	<	*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1038	<	duduz_j(2) = duduz_j(2) + sw*pref*ri3 &
1039	<	*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
1040	<	duduz_j(3) = duduz_j(3) + sw*pref*ri3 &
1041	<	*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
1036	>	duduz_i(1) = duduz_i(1) + sw*pref * &
1037	>	( ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)*f1 + (ct_j*xhat)*f2 )
1038	>	duduz_i(2) = duduz_i(2) + sw*pref * &
1039	>	( ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)*f1 + (ct_j*yhat)*f2 )
1040	>	duduz_i(3) = duduz_i(3) + sw*pref * &
1041	>	( ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)*f1 + (ct_j*zhat)*f2 )
1042	>
1043	>	duduz_j(1) = duduz_j(1) + sw*pref * &
1044	>	( ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)*f1 + (ct_i*xhat)*f2 )
1045	>	duduz_j(2) = duduz_j(2) + sw*pref * &
1046	>	( ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)*f1 + (ct_i*yhat)*f2 )
1047	>	duduz_j(3) = duduz_j(3) + sw*pref * &
1048	>	( ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)*f1 + (ct_i*zhat)*f2 )
1049		endif
1050		endif
1051		endif
1052
1053		if (i_is_Quadrupole) then
1054		if (j_is_Charge) then
1055	+	if (screeningMethod .eq. DAMPED) then
1056	+	f0 = derfc(dampingAlpha*rij)
1057	+	varEXP = exp(-alpha2*rij*rij)
1058	+	f1 = alphaPi*rij*varEXP + f0
1059	+	f2 = alphaPi*2.0d0*alpha2*varEXP
1060	+	f3 = f2*rij*rij*rij
1061	+	f4 = 2.0d0*alpha2*f2*rij
1062	+	endif
1063
1064		ri2 = riji * riji
1065		ri3 = ri2 * riji
#	Line 1018 | Line 1068 | contains
1068		cy2 = cy_i * cy_i
1069		cz2 = cz_i * cz_i
1070
1071	<	if (summationMethod .eq. UNDAMPED_WOLF) then
1072	<	pref = pre14 * q_j / 3.0_dp
1073	<	vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1074	<	qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1075	<	qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1076	<	vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1077	<	qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1078	<	qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1079	<	vpair = vpair + ( vterm1 - vterm2 )
1080	<	epot = epot + sw*( vterm1 - vterm2 )
1081	<
1082	<	dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +&
1083	<	sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
1084	<	qxx_i*2.0_dp*(xhat - rcuti*d(1))) + &
1085	<	(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - &
1086	<	qyy_i*2.0_dp*(xhat - rcuti*d(1))) + &
1087	<	(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - &
1088	<	qzz_i*2.0_dp*(xhat - rcuti*d(1))) )
1089	<	dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +&
1090	<	sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
1091	<	qxx_i*2.0_dp*(yhat - rcuti*d(2))) + &
1092	<	(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - &
1093	<	qyy_i*2.0_dp*(yhat - rcuti*d(2))) + &
1094	<	(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - &
1095	<	qzz_i*2.0_dp*(yhat - rcuti*d(2))) )
1096	<	dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +&
1097	<	sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
1098	<	qxx_i*2.0_dp*(zhat - rcuti*d(3))) + &
1099	<	(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - &
1100	<	qyy_i*2.0_dp*(zhat - rcuti*d(3))) + &
1101	<	(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - &
1102	<	qzz_i*2.0_dp*(zhat - rcuti*d(3))) )
1103	<
1104	<	dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -&
1105	<	rcuti4*(qxx_i*6.0_dp*cx_i*d(1)))
1106	<	dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -&
1107	<	rcuti4*(qxx_i*6.0_dp*cx_i*d(2)))
1108	<	dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -&
1109	<	rcuti4*(qxx_i*6.0_dp*cx_i*d(3)))
1110	<
1111	<	duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -&
1112	<	rcuti4*(qyy_i*6.0_dp*cx_i*d(1)))
1113	<	duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -&
1114	<	rcuti4*(qyy_i*6.0_dp*cx_i*d(2)))
1115	<	duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -&
1116	<	rcuti4*(qyy_i*6.0_dp*cx_i*d(3)))
1117	<
1068	<	duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -&
1069	<	rcuti4*(qzz_i*6.0_dp*cx_i*d(1)))
1070	<	duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -&
1071	<	rcuti4*(qzz_i*6.0_dp*cx_i*d(2)))
1072	<	duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -&
1073	<	rcuti4*(qzz_i*6.0_dp*cx_i*d(3)))
1071	>	pref = pre14 * q_j / 3.0d0
1072	>	pot_term = ri3 * (qxx_i * (3.0d0*cx2 - 1.0d0) + &
1073	>	qyy_i * (3.0d0*cy2 - 1.0d0) + &
1074	>	qzz_i * (3.0d0*cz2 - 1.0d0))
1075	>	vterm = pref * (pot_term*f1 + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f2)
1076	>	vpair = vpair + vterm
1077	>	epot = epot + sw*vterm
1078	>
1079	>	dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + &
1080	>	sw*pref*ri4 * ( &
1081	>	qxx_i*(2.0d0*cx_i*ux_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
1082	>	qyy_i*(2.0d0*cy_i*uy_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
1083	>	qzz_i*(2.0d0*cz_i*uz_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) ) &
1084	>	+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1085	>	dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + &
1086	>	sw*pref*ri4 * ( &
1087	>	qxx_i*(2.0d0*cx_i*ux_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
1088	>	qyy_i*(2.0d0*cy_i*uy_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
1089	>	qzz_i*(2.0d0*cz_i*uz_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) ) &
1090	>	+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1091	>	dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + &
1092	>	sw*pref*ri4 * ( &
1093	>	qxx_i*(2.0d0*cx_i*ux_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
1094	>	qyy_i*(2.0d0*cy_i*uy_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
1095	>	qzz_i*(2.0d0*cz_i*uz_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) ) &
1096	>	+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1097	>
1098	>	dudux_i(1) = dudux_i(1) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*xhat) &
1099	>	* (3.0d0*f1 + f3) )
1100	>	dudux_i(2) = dudux_i(2) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*yhat) &
1101	>	* (3.0d0*f1 + f3) )
1102	>	dudux_i(3) = dudux_i(3) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*zhat) &
1103	>	* (3.0d0*f1 + f3) )
1104	>
1105	>	duduy_i(1) = duduy_i(1) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*xhat) &
1106	>	* (3.0d0*f1 + f3) )
1107	>	duduy_i(2) = duduy_i(2) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*yhat) &
1108	>	* (3.0d0*f1 + f3) )
1109	>	duduy_i(3) = duduy_i(3) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*zhat) &
1110	>	* (3.0d0*f1 + f3) )
1111	>
1112	>	duduz_i(1) = duduz_i(1) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*xhat) &
1113	>	* (3.0d0*f1 + f3) )
1114	>	duduz_i(2) = duduz_i(2) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*yhat) &
1115	>	* (3.0d0*f1 + f3) )
1116	>	duduz_i(3) = duduz_i(3) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*zhat) &
1117	>	* (3.0d0*f1 + f3) )
1118
1075	–	else
1076	–	pref = pre14 * q_j / 3.0_dp
1077	–	vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1078	–	qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1079	–	qzz_i * (3.0_dp*cz2 - 1.0_dp))
1080	–	vpair = vpair + vterm
1081	–	epot = epot + sw*vterm
1082	–
1083	–	dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
1084	–	qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1085	–	qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1086	–	qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1087	–	dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
1088	–	qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1089	–	qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1090	–	qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1091	–	dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
1092	–	qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1093	–	qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1094	–	qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1095	–
1096	–	dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
1097	–	dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
1098	–	dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1099	–
1100	–	duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1101	–	duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1102	–	duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1103	–
1104	–	duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1105	–	duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1106	–	duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1107	–	endif
1119		endif
1120		endif
1121
#	Line 1217 | Line 1228 | contains
1228		return
1229		end subroutine doElectrostaticPair
1230
1220	–	!! calculates the switching functions and their derivatives for a given
1221	–	subroutine calc_switch(r, mu, scale, dscale)
1222	–
1223	–	real (kind=dp), intent(in) :: r, mu
1224	–	real (kind=dp), intent(inout) :: scale, dscale
1225	–	real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal
1226	–
1227	–	! distances must be in angstroms
1228	–	rl = 2.75d0
1229	–	ru = 3.75d0
1230	–	mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84
1231	–	minRatio = mulow / (mu*mu)
1232	–	scaleVal = 1.0d0 - minRatio
1233	–
1234	–	if (r.lt.rl) then
1235	–	scale = minRatio
1236	–	dscale = 0.0d0
1237	–	elseif (r.gt.ru) then
1238	–	scale = 1.0d0
1239	–	dscale = 0.0d0
1240	–	else
1241	–	scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) &
1242	–	/ ((ru - rl)**3)
1243	–	dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3)
1244	–	endif
1245	–
1246	–	return
1247	–	end subroutine calc_switch
1248	–
1231		subroutine destroyElectrostaticTypes()
1232
1233		if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1234
1235		end subroutine destroyElectrostaticTypes
1236
1237	<	subroutine accumulate_rf(atom1, atom2, rij, eFrame, taper)
1237	>	subroutine self_self(atom1, eFrame, mypot, t, do_pot)
1238	>	logical, intent(in) :: do_pot
1239	>	integer, intent(in) :: atom1
1240	>	integer :: atid1
1241	>	real(kind=dp), dimension(9,nLocal) :: eFrame
1242	>	real(kind=dp), dimension(3,nLocal) :: t
1243	>	real(kind=dp) :: mu1, c1
1244	>	real(kind=dp) :: preVal, epot, mypot
1245	>	real(kind=dp) :: eix, eiy, eiz
1246
1247	<	integer, intent(in) :: atom1, atom2
1248	<	real (kind = dp), intent(in) :: rij
1259	<	real (kind = dp), dimension(9,nLocal) :: eFrame
1247	>	! this is a local only array, so we use the local atom type id's:
1248	>	atid1 = atid(atom1)
1249
1250	<	integer :: me1, me2
1251	<	real (kind = dp), intent(in) :: taper
1252	<	real (kind = dp):: mu1, mu2
1253	<	real (kind = dp), dimension(3) :: ul1
1254	<	real (kind = dp), dimension(3) :: ul2
1255	<
1256	<	integer :: localError
1257	<
1258	<	#ifdef IS_MPI
1259	<	me1 = atid_Row(atom1)
1260	<	ul1(1) = eFrame_Row(3,atom1)
1261	<	ul1(2) = eFrame_Row(6,atom1)
1262	<	ul1(3) = eFrame_Row(9,atom1)
1263	<
1264	<	me2 = atid_Col(atom2)
1265	<	ul2(1) = eFrame_Col(3,atom2)
1266	<	ul2(2) = eFrame_Col(6,atom2)
1267	<	ul2(3) = eFrame_Col(9,atom2)
1268	<	#else
1269	<	me1 = atid(atom1)
1270	<	ul1(1) = eFrame(3,atom1)
1271	<	ul1(2) = eFrame(6,atom1)
1272	<	ul1(3) = eFrame(9,atom1)
1273	<
1274	<	me2 = atid(atom2)
1275	<	ul2(1) = eFrame(3,atom2)
1276	<	ul2(2) = eFrame(6,atom2)
1277	<	ul2(3) = eFrame(9,atom2)
1289	<	#endif
1290	<
1291	<	mu1 = getDipoleMoment(me1)
1292	<	mu2 = getDipoleMoment(me2)
1293	<
1294	<	#ifdef IS_MPI
1295	<	rf_Row(1,atom1) = rf_Row(1,atom1) + ul2(1)*mu2*taper
1296	<	rf_Row(2,atom1) = rf_Row(2,atom1) + ul2(2)*mu2*taper
1297	<	rf_Row(3,atom1) = rf_Row(3,atom1) + ul2(3)*mu2*taper
1298	<
1299	<	rf_Col(1,atom2) = rf_Col(1,atom2) + ul1(1)*mu1*taper
1300	<	rf_Col(2,atom2) = rf_Col(2,atom2) + ul1(2)*mu1*taper
1301	<	rf_Col(3,atom2) = rf_Col(3,atom2) + ul1(3)*mu1*taper
1302	<	#else
1303	<	rf(1,atom1) = rf(1,atom1) + ul2(1)*mu2*taper
1304	<	rf(2,atom1) = rf(2,atom1) + ul2(2)*mu2*taper
1305	<	rf(3,atom1) = rf(3,atom1) + ul2(3)*mu2*taper
1306	<
1307	<	rf(1,atom2) = rf(1,atom2) + ul1(1)*mu1*taper
1308	<	rf(2,atom2) = rf(2,atom2) + ul1(2)*mu1*taper
1309	<	rf(3,atom2) = rf(3,atom2) + ul1(3)*mu1*taper
1310	<	#endif
1311	<	return
1312	<	end subroutine accumulate_rf
1250	>	if (.not.summationMethodChecked) then
1251	>	call checkSummationMethod()
1252	>	endif
1253	>
1254	>	if (summationMethod .eq. REACTION_FIELD) then
1255	>	if (ElectrostaticMap(atid1)%is_Dipole) then
1256	>	mu1 = getDipoleMoment(atid1)
1257	>
1258	>	preVal = pre22 * preRF2 * mu1*mu1
1259	>	mypot = mypot - 0.5d0*preVal
1260	>
1261	>	! The self-correction term adds into the reaction field vector
1262	>
1263	>	eix = preVal * eFrame(3,atom1)
1264	>	eiy = preVal * eFrame(6,atom1)
1265	>	eiz = preVal * eFrame(9,atom1)
1266	>
1267	>	! once again, this is self-self, so only the local arrays are needed
1268	>	! even for MPI jobs:
1269	>
1270	>	t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1271	>	eFrame(9,atom1)*eiy
1272	>	t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1273	>	eFrame(3,atom1)*eiz
1274	>	t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1275	>	eFrame(6,atom1)*eix
1276	>
1277	>	endif
1278
1279	<	subroutine accumulate_self_rf(atom1, mu1, eFrame)
1279	>	elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. &
1280	>	(summationMethod .eq. SHIFTED_POTENTIAL) ) then
1281	>	if (ElectrostaticMap(atid1)%is_Charge) then
1282	>	c1 = getCharge(atid1)
1283	>
1284	>	if (screeningMethod .eq. DAMPED) then
1285	>	mypot = mypot - (f0c * rcuti * 0.5d0 + &
1286	>	dampingAlpha*invRootPi) * c1 * c1
1287	>
1288	>	else
1289	>	mypot = mypot - (rcuti * 0.5d0 * c1 * c1)
1290	>
1291	>	endif
1292	>	endif
1293	>	endif
1294	>
1295	>	return
1296	>	end subroutine self_self
1297
1298	+	subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, &
1299	+	f, t, do_pot)
1300	+	logical, intent(in) :: do_pot
1301		integer, intent(in) :: atom1
1302	<	real(kind=dp), intent(in) :: mu1
1302	>	integer, intent(in) :: atom2
1303	>	logical :: i_is_Charge, j_is_Charge
1304	>	logical :: i_is_Dipole, j_is_Dipole
1305	>	integer :: atid1
1306	>	integer :: atid2
1307	>	real(kind=dp), intent(in) :: rij
1308	>	real(kind=dp), intent(in) :: sw
1309	>	real(kind=dp), intent(in), dimension(3) :: d
1310	>	real(kind=dp), intent(inout) :: vpair
1311		real(kind=dp), dimension(9,nLocal) :: eFrame
1312	+	real(kind=dp), dimension(3,nLocal) :: f
1313	+	real(kind=dp), dimension(3,nLocal) :: t
1314	+	real (kind = dp), dimension(3) :: duduz_i
1315	+	real (kind = dp), dimension(3) :: duduz_j
1316	+	real (kind = dp), dimension(3) :: uz_i
1317	+	real (kind = dp), dimension(3) :: uz_j
1318	+	real(kind=dp) :: q_i, q_j, mu_i, mu_j
1319	+	real(kind=dp) :: xhat, yhat, zhat
1320	+	real(kind=dp) :: ct_i, ct_j
1321	+	real(kind=dp) :: ri2, ri3, riji, vterm
1322	+	real(kind=dp) :: pref, preVal, rfVal, myPot
1323	+	real(kind=dp) :: dudx, dudy, dudz, dudr
1324
1325	<	!! should work for both MPI and non-MPI version since this is not pairwise.
1326	<	rf(1,atom1) = rf(1,atom1) + eFrame(3,atom1)*mu1
1322	<	rf(2,atom1) = rf(2,atom1) + eFrame(6,atom1)*mu1
1323	<	rf(3,atom1) = rf(3,atom1) + eFrame(9,atom1)*mu1
1324	<
1325	<	return
1326	<	end subroutine accumulate_self_rf
1327	<
1328	<	subroutine reaction_field_final(a1, mu1, eFrame, rfpot, t, do_pot)
1329	<
1330	<	integer, intent(in) :: a1
1331	<	real (kind=dp), intent(in) :: mu1
1332	<	real (kind=dp), intent(inout) :: rfpot
1333	<	logical, intent(in) :: do_pot
1334	<	real (kind = dp), dimension(9,nLocal) :: eFrame
1335	<	real (kind = dp), dimension(3,nLocal) :: t
1336	<
1337	<	integer :: localError
1338	<
1339	<	if (.not.preRFCalculated) then
1340	<	call setReactionFieldPrefactor()
1325	>	if (.not.summationMethodChecked) then
1326	>	call checkSummationMethod()
1327		endif
1328
1329	<	! compute torques on dipoles:
1330	<	! pre converts from mu in units of debye to kcal/mol
1329	>	dudx = 0.0d0
1330	>	dudy = 0.0d0
1331	>	dudz = 0.0d0
1332
1333	<	! The torque contribution is dipole cross reaction_field
1333	>	riji = 1.0d0/rij
1334
1335	<	t(1,a1) = t(1,a1) + preRF*mu1*(eFrame(6,a1)*rf(3,a1) - &
1336	<	eFrame(9,a1)*rf(2,a1))
1337	<	t(2,a1) = t(2,a1) + preRF*mu1*(eFrame(9,a1)*rf(1,a1) - &
1351	<	eFrame(3,a1)*rf(3,a1))
1352	<	t(3,a1) = t(3,a1) + preRF*mu1*(eFrame(3,a1)*rf(2,a1) - &
1353	<	eFrame(6,a1)*rf(1,a1))
1335	>	xhat = d(1) * riji
1336	>	yhat = d(2) * riji
1337	>	zhat = d(3) * riji
1338
1339	<	! the potential contribution is -1/2 dipole dot reaction_field
1339	>	! this is a local only array, so we use the local atom type id's:
1340	>	atid1 = atid(atom1)
1341	>	atid2 = atid(atom2)
1342	>	i_is_Charge = ElectrostaticMap(atid1)%is_Charge
1343	>	j_is_Charge = ElectrostaticMap(atid2)%is_Charge
1344	>	i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
1345	>	j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole
1346
1347	<	if (do_pot) then
1348	<	rfpot = rfpot - 0.5d0 * preRF * mu1 * &
1349	<	(rf(1,a1)*eFrame(3,a1) + rf(2,a1)*eFrame(6,a1) + &
1350	<	rf(3,a1)*eFrame(9,a1))
1347	>	if (i_is_Charge.and.j_is_Charge) then
1348	>	q_i = ElectrostaticMap(atid1)%charge
1349	>	q_j = ElectrostaticMap(atid2)%charge
1350	>
1351	>	preVal = pre11 * q_i * q_j
1352	>	rfVal = preRF*rij*rij
1353	>	vterm = preVal * rfVal
1354	>
1355	>	myPot = myPot + sw*vterm
1356	>
1357	>	dudr  = sw*preVal * 2.0d0*rfVal*riji
1358	>
1359	>	dudx = dudx + dudr * xhat
1360	>	dudy = dudy + dudr * yhat
1361	>	dudz = dudz + dudr * zhat
1362	>
1363	>	elseif (i_is_Charge.and.j_is_Dipole) then
1364	>	q_i = ElectrostaticMap(atid1)%charge
1365	>	mu_j = ElectrostaticMap(atid2)%dipole_moment
1366	>	uz_j(1) = eFrame(3,atom2)
1367	>	uz_j(2) = eFrame(6,atom2)
1368	>	uz_j(3) = eFrame(9,atom2)
1369	>	ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
1370	>
1371	>	ri2 = riji * riji
1372	>	ri3 = ri2 * riji
1373	>
1374	>	pref = pre12 * q_i * mu_j
1375	>	vterm = - pref * ct_j * ( ri2 - preRF2*rij )
1376	>	myPot = myPot + sw*vterm
1377	>
1378	>	dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1379	>	- preRF2*uz_j(1) )
1380	>	dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1381	>	- preRF2*uz_j(2) )
1382	>	dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1383	>	- preRF2*uz_j(3) )
1384	>
1385	>	duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
1386	>	duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij )
1387	>	duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij )
1388	>
1389	>	elseif (i_is_Dipole.and.j_is_Charge) then
1390	>	mu_i = ElectrostaticMap(atid1)%dipole_moment
1391	>	q_j = ElectrostaticMap(atid2)%charge
1392	>	uz_i(1) = eFrame(3,atom1)
1393	>	uz_i(2) = eFrame(6,atom1)
1394	>	uz_i(3) = eFrame(9,atom1)
1395	>	ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
1396	>
1397	>	ri2 = riji * riji
1398	>	ri3 = ri2 * riji
1399	>
1400	>	pref = pre12 * q_j * mu_i
1401	>	vterm = pref * ct_i * ( ri2 - preRF2*rij )
1402	>	myPot = myPot + sw*vterm
1403	>
1404	>	dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1405	>	- preRF2*uz_i(1) )
1406	>	dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1407	>	- preRF2*uz_i(2) )
1408	>	dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1409	>	- preRF2*uz_i(3) )
1410	>
1411	>	duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )
1412	>	duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij )
1413	>	duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij )
1414	>
1415		endif
1416	+
1417
1418	<	return
1419	<	end subroutine reaction_field_final
1420	<
1421	<	subroutine rf_correct_forces(atom1, atom2, d, rij, eFrame, taper, f, fpair)
1422	<
1423	<	integer, intent(in) :: atom1, atom2
1424	<	real(kind=dp), dimension(3), intent(in) :: d
1425	<	real(kind=dp), intent(in) :: rij, taper
1426	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1427	<	real( kind = dp ), dimension(3,nLocal) :: f
1428	<	real( kind = dp ), dimension(3), intent(inout) :: fpair
1429	<
1430	<	real (kind = dp), dimension(3) :: ul1
1431	<	real (kind = dp), dimension(3) :: ul2
1432	<	real (kind = dp) :: dtdr
1433	<	real (kind = dp) :: dudx, dudy, dudz, u1dotu2
1434	<	integer :: me1, me2, id1, id2
1380	<	real (kind = dp) :: mu1, mu2
1381	<
1382	<	integer :: localError
1383	<
1384	<	if (.not.preRFCalculated) then
1385	<	call setReactionFieldPrefactor()
1418	>	! accumulate the forces and torques resulting from the self term
1419	>	f(1,atom1) = f(1,atom1) + dudx
1420	>	f(2,atom1) = f(2,atom1) + dudy
1421	>	f(3,atom1) = f(3,atom1) + dudz
1422	>
1423	>	f(1,atom2) = f(1,atom2) - dudx
1424	>	f(2,atom2) = f(2,atom2) - dudy
1425	>	f(3,atom2) = f(3,atom2) - dudz
1426	>
1427	>	if (i_is_Dipole) then
1428	>	t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1429	>	t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1430	>	t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1431	>	elseif (j_is_Dipole) then
1432	>	t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1433	>	t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1434	>	t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1435		endif
1436
1388	–	if (rij.le.rrf) then
1389	–
1390	–	if (rij.lt.rt) then
1391	–	dtdr = 0.0d0
1392	–	else
1393	–	!         write(*,*) 'rf correct in taper region'
1394	–	dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3)
1395	–	endif
1396	–
1397	–	#ifdef IS_MPI
1398	–	me1 = atid_Row(atom1)
1399	–	ul1(1) = eFrame_Row(3,atom1)
1400	–	ul1(2) = eFrame_Row(6,atom1)
1401	–	ul1(3) = eFrame_Row(9,atom1)
1402	–
1403	–	me2 = atid_Col(atom2)
1404	–	ul2(1) = eFrame_Col(3,atom2)
1405	–	ul2(2) = eFrame_Col(6,atom2)
1406	–	ul2(3) = eFrame_Col(9,atom2)
1407	–	#else
1408	–	me1 = atid(atom1)
1409	–	ul1(1) = eFrame(3,atom1)
1410	–	ul1(2) = eFrame(6,atom1)
1411	–	ul1(3) = eFrame(9,atom1)
1412	–
1413	–	me2 = atid(atom2)
1414	–	ul2(1) = eFrame(3,atom2)
1415	–	ul2(2) = eFrame(6,atom2)
1416	–	ul2(3) = eFrame(9,atom2)
1417	–	#endif
1418	–
1419	–	mu1 = getDipoleMoment(me1)
1420	–	mu2 = getDipoleMoment(me2)
1421	–
1422	–	u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3)
1423	–
1424	–	dudx = - preRF*mu1*mu2*u1dotu2*dtdr*d(1)/rij
1425	–	dudy = - preRF*mu1*mu2*u1dotu2*dtdr*d(2)/rij
1426	–	dudz = - preRF*mu1*mu2*u1dotu2*dtdr*d(3)/rij
1427	–
1428	–	#ifdef IS_MPI
1429	–	f_Row(1,atom1) = f_Row(1,atom1) + dudx
1430	–	f_Row(2,atom1) = f_Row(2,atom1) + dudy
1431	–	f_Row(3,atom1) = f_Row(3,atom1) + dudz
1432	–
1433	–	f_Col(1,atom2) = f_Col(1,atom2) - dudx
1434	–	f_Col(2,atom2) = f_Col(2,atom2) - dudy
1435	–	f_Col(3,atom2) = f_Col(3,atom2) - dudz
1436	–	#else
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	–	#endif
1445	–
1446	–	#ifdef IS_MPI
1447	–	id1 = AtomRowToGlobal(atom1)
1448	–	id2 = AtomColToGlobal(atom2)
1449	–	#else
1450	–	id1 = atom1
1451	–	id2 = atom2
1452	–	#endif
1453	–
1454	–	if (molMembershipList(id1) .ne. molMembershipList(id2)) then
1455	–
1456	–	fpair(1) = fpair(1) + dudx
1457	–	fpair(2) = fpair(2) + dudy
1458	–	fpair(3) = fpair(3) + dudz
1459	–
1460	–	endif
1461	–
1462	–	end if
1437		return
1438	<	end subroutine rf_correct_forces
1438	>	end subroutine rf_self_excludes
1439
1440		end module electrostatic_module

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