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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 1930 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 2260 by chuckv, Mon Jun 27 22:21:37 2005 UTC

#	Line 45 | Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.9 2005-01-12 22:40:37 gezelter Exp $, $Date: 2005-01-12 22:40:37 $, $Name: not supported by cvs2svn $, $Revision: 1.9 $
48	>	!! @version $Id: doForces.F90,v 1.21 2005-06-27 22:21:37 chuckv Exp $, $Date: 2005-06-27 22:21:37 $, $Name: not supported by cvs2svn $, $Revision: 1.21 $
49
50
51		module doForces
#	Line 57 | Line 57 | module doForces
57		use neighborLists
58		use lj
59		use sticky
60	<	use dipole_dipole
61	<	use charge_charge
60	>	use electrostatic_module
61		use reaction_field
62		use gb_pair
63		use shapes
#	Line 74 | Line 73 | module doForces
73
74		#define __FORTRAN90
75		#include "UseTheForce/fSwitchingFunction.h"
76	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
77
78		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
79		INTEGER, PARAMETER:: PAIR_LOOP    = 2
#	Line 83 | Line 83 | module doForces
83		logical, save :: haveSIMvariables = .false.
84		logical, save :: havePropertyMap = .false.
85		logical, save :: haveSaneForceField = .false.
86	<
86	>
87		logical, save :: FF_uses_DirectionalAtoms
88		logical, save :: FF_uses_LennardJones
89	<	logical, save :: FF_uses_Electrostatic
90	<	logical, save :: FF_uses_charges
91	<	logical, save :: FF_uses_dipoles
92	<	logical, save :: FF_uses_sticky
89	>	logical, save :: FF_uses_Electrostatics
90	>	logical, save :: FF_uses_Charges
91	>	logical, save :: FF_uses_Dipoles
92	>	logical, save :: FF_uses_Quadrupoles
93	>	logical, save :: FF_uses_Sticky
94	>	logical, save :: FF_uses_StickyPower
95		logical, save :: FF_uses_GayBerne
96		logical, save :: FF_uses_EAM
97		logical, save :: FF_uses_Shapes
#	Line 101 | Line 103 | module doForces
103		logical, save :: SIM_uses_Electrostatics
104		logical, save :: SIM_uses_Charges
105		logical, save :: SIM_uses_Dipoles
106	+	logical, save :: SIM_uses_Quadrupoles
107		logical, save :: SIM_uses_Sticky
108	+	logical, save :: SIM_uses_StickyPower
109		logical, save :: SIM_uses_GayBerne
110		logical, save :: SIM_uses_EAM
111		logical, save :: SIM_uses_Shapes
#	Line 112 | Line 116 | module doForces
116		logical, save :: SIM_uses_PBC
117		logical, save :: SIM_uses_molecular_cutoffs
118
119	<	real(kind=dp), save :: rlist, rlistsq
119	>	!!!GO AWAY---------
120	>	!!!!!real(kind=dp), save :: rlist, rlistsq
121
122		public :: init_FF
123		public :: do_force_loop
124	<	public :: setRlistDF
124	>	!  public :: setRlistDF
125
126		#ifdef PROFILE
127		public :: getforcetime
#	Line 131 | Line 136 | module doForces
136		logical :: is_Electrostatic = .false.
137		logical :: is_Charge        = .false.
138		logical :: is_Dipole        = .false.
139	+	logical :: is_Quadrupole    = .false.
140		logical :: is_Sticky        = .false.
141	+	logical :: is_StickyPower   = .false.
142		logical :: is_GayBerne      = .false.
143		logical :: is_EAM           = .false.
144		logical :: is_Shape         = .false.
#	Line 140 | Line 147 | contains
147
148		type(Properties), dimension(:),allocatable :: PropertyMap
149
150	+
151	+
152	+	type, public :: Interaction
153	+	integer :: InteractionHash
154	+	real(kind=dp) :: rCut
155	+	end type Interaction
156	+
157	+	type(Interaction), public, dimension(:,:), allocatable :: InteractionMap
158	+
159	+	!public :: addInteraction
160	+	!public :: setInteractionHash
161	+	!public :: getInteractionHash
162	+	public :: createInteractionMap
163	+
164		contains
165
166	<	subroutine setRlistDF( this_rlist )
166	>
167	>	subroutine createInteractionMap(status)
168	>	integer :: nAtypes
169	>	integer :: status
170	>	integer :: i
171	>	integer :: j
172	>	integer :: ihash
173	>	real(kind=dp) :: myRcut
174	>	! Test Types
175	>	logical :: i_is_LJ
176	>	logical :: i_is_Elect
177	>	logical :: i_is_Sticky
178	>	logical :: i_is_StickyP
179	>	logical :: i_is_GB
180	>	logical :: i_is_EAM
181	>	logical :: i_is_Shape
182	>	logical :: j_is_LJ
183	>	logical :: j_is_Elect
184	>	logical :: j_is_Sticky
185	>	logical :: j_is_StickyP
186	>	logical :: j_is_GB
187	>	logical :: j_is_EAM
188	>	logical :: j_is_Shape
189
147	–	real(kind=dp) :: this_rlist
148	–
149	–	rlist = this_rlist
150	–	rlistsq = rlist * rlist
190
191	<	haveRlist = .true.
191	>	if (.not. associated(atypes)) then
192	>	call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!")
193	>	status = -1
194	>	return
195	>	endif
196	>
197	>	nAtypes = getSize(atypes)
198	>
199	>	if (nAtypes == 0) then
200	>	status = -1
201	>	return
202	>	end if
203
204	<	end subroutine setRlistDF
204	>	if (.not. allocated(InteractionMap)) then
205	>	allocate(InteractionMap(nAtypes,nAtypes))
206	>	endif
207	>
208	>	do i = 1, nAtypes
209	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
210	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
211	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
212	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
213	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
214	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
215	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
216	>
217	>	do j = i, nAtypes
218	>
219	>	iHash = 0
220	>	myRcut = 0.0_dp
221	>
222	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
223	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
224	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
225	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
226	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
227	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
228	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
229	>
230	>	if (i_is_LJ .and. j_is_LJ) then
231	>	iHash = ior(iHash, LJ_PAIR)
232	>
233	>
234	>
235	>	endif
236	>
237	>
238	>
239	>	if (i_is_Elect .and. j_is_Elect) iHash = ior(iHash, ELECTROSTATIC_PAIR)
240	>	if (i_is_Sticky .and. j_is_Sticky) iHash = ior(iHash, STICKY_PAIR)
241	>	if (i_is_StickyP .and. j_is_StickyP) iHash = ior(iHash, STICKYPOWER_PAIR)
242	>
243	>	if (i_is_EAM .and. j_is_EAM) iHash = ior(iHash, EAM_PAIR)
244	>
245	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
246	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
247	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
248	>
249	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
250	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
251	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
252	>
253	>
254	>	InteractionMap(i,j)%InteractionHash = iHash
255	>	InteractionMap(j,i)%InteractionHash = iHash
256	>
257	>	end do
258	>
259	>	end do
260	>	end subroutine createInteractionMap
261	>
262	>
263	>
264	>	!!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF
265	>	!!$  subroutine setRlistDF( this_rlist )
266	>	!!$
267	>	!!$   real(kind=dp) :: this_rlist
268	>	!!$
269	>	!!$    rlist = this_rlist
270	>	!!$    rlistsq = rlist * rlist
271	>	!!$
272	>	!!$    haveRlist = .true.
273	>	!!$
274	>	!!$  end subroutine setRlistDF
275
276		subroutine createPropertyMap(status)
277		integer :: nAtypes
#	Line 168 | Line 288 | contains
288		status = -1
289		return
290		end if
291	<
291	>
292		if (.not. allocated(PropertyMap)) then
293		allocate(PropertyMap(nAtypes))
294		endif
#	Line 179 | Line 299 | contains
299
300		call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
301		PropertyMap(i)%is_LennardJones = thisProperty
302	<
302	>
303		call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
304		PropertyMap(i)%is_Electrostatic = thisProperty
305
306		call getElementProperty(atypes, i, "is_Charge", thisProperty)
307		PropertyMap(i)%is_Charge = thisProperty
308	<
308	>
309		call getElementProperty(atypes, i, "is_Dipole", thisProperty)
310		PropertyMap(i)%is_Dipole = thisProperty
311
312	+	call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
313	+	PropertyMap(i)%is_Quadrupole = thisProperty
314	+
315		call getElementProperty(atypes, i, "is_Sticky", thisProperty)
316		PropertyMap(i)%is_Sticky = thisProperty
317	+
318	+	call getElementProperty(atypes, i, "is_StickyPower", thisProperty)
319	+	PropertyMap(i)%is_StickyPower = thisProperty
320
321		call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
322		PropertyMap(i)%is_GayBerne = thisProperty
#	Line 216 | Line 342 | contains
342		SIM_uses_Charges = SimUsesCharges()
343		SIM_uses_Dipoles = SimUsesDipoles()
344		SIM_uses_Sticky = SimUsesSticky()
345	+	SIM_uses_StickyPower = SimUsesStickyPower()
346		SIM_uses_GayBerne = SimUsesGayBerne()
347		SIM_uses_EAM = SimUsesEAM()
348		SIM_uses_Shapes = SimUsesShapes()
#	Line 236 | Line 363 | contains
363		integer :: myStatus
364
365		error = 0
366	<
366	>
367		if (.not. havePropertyMap) then
368
369		myStatus = 0
#	Line 281 | Line 408 | contains
408		#endif
409		return
410		end subroutine doReadyCheck
284	–
411
412	+
413		subroutine init_FF(use_RF_c, thisStat)
414
415		logical, intent(in) :: use_RF_c
#	Line 297 | Line 424 | contains
424
425		!! Fortran's version of a cast:
426		FF_uses_RF = use_RF_c
427	<
427	>
428		!! init_FF is called *after* all of the atom types have been
429		!! defined in atype_module using the new_atype subroutine.
430		!!
431		!! this will scan through the known atypes and figure out what
432		!! interactions are used by the force field.
433	<
433	>
434		FF_uses_DirectionalAtoms = .false.
435		FF_uses_LennardJones = .false.
436	<	FF_uses_Electrostatic = .false.
436	>	FF_uses_Electrostatics = .false.
437		FF_uses_Charges = .false.
438		FF_uses_Dipoles = .false.
439		FF_uses_Sticky = .false.
440	+	FF_uses_StickyPower = .false.
441		FF_uses_GayBerne = .false.
442		FF_uses_EAM = .false.
443		FF_uses_Shapes = .false.
444		FF_uses_FLARB = .false.
445	<
445	>
446		call getMatchingElementList(atypes, "is_Directional", .true., &
447		nMatches, MatchList)
448		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
#	Line 322 | Line 450 | contains
450		call getMatchingElementList(atypes, "is_LennardJones", .true., &
451		nMatches, MatchList)
452		if (nMatches .gt. 0) FF_uses_LennardJones = .true.
453	<
453	>
454		call getMatchingElementList(atypes, "is_Electrostatic", .true., &
455		nMatches, MatchList)
456		if (nMatches .gt. 0) then
457	<	FF_uses_Electrostatic = .true.
457	>	FF_uses_Electrostatics = .true.
458		endif
459
460		call getMatchingElementList(atypes, "is_Charge", .true., &
461		nMatches, MatchList)
462		if (nMatches .gt. 0) then
463	<	FF_uses_charges = .true.
464	<	FF_uses_electrostatic = .true.
463	>	FF_uses_Charges = .true.
464	>	FF_uses_Electrostatics = .true.
465		endif
466	<
466	>
467		call getMatchingElementList(atypes, "is_Dipole", .true., &
468		nMatches, MatchList)
469		if (nMatches .gt. 0) then
470	<	FF_uses_dipoles = .true.
471	<	FF_uses_electrostatic = .true.
470	>	FF_uses_Dipoles = .true.
471	>	FF_uses_Electrostatics = .true.
472		FF_uses_DirectionalAtoms = .true.
473		endif
474	<
474	>
475	>	call getMatchingElementList(atypes, "is_Quadrupole", .true., &
476	>	nMatches, MatchList)
477	>	if (nMatches .gt. 0) then
478	>	FF_uses_Quadrupoles = .true.
479	>	FF_uses_Electrostatics = .true.
480	>	FF_uses_DirectionalAtoms = .true.
481	>	endif
482	>
483		call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
484		MatchList)
485		if (nMatches .gt. 0) then
486		FF_uses_Sticky = .true.
487		FF_uses_DirectionalAtoms = .true.
488		endif
489	+
490	+	call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, &
491	+	MatchList)
492	+	if (nMatches .gt. 0) then
493	+	FF_uses_StickyPower = .true.
494	+	FF_uses_DirectionalAtoms = .true.
495	+	endif
496
497		call getMatchingElementList(atypes, "is_GayBerne", .true., &
498		nMatches, MatchList)
#	Line 357 | Line 500 | contains
500		FF_uses_GayBerne = .true.
501		FF_uses_DirectionalAtoms = .true.
502		endif
503	<
503	>
504		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
505		if (nMatches .gt. 0) FF_uses_EAM = .true.
506	<
506	>
507		call getMatchingElementList(atypes, "is_Shape", .true., &
508		nMatches, MatchList)
509		if (nMatches .gt. 0) then
#	Line 374 | Line 517 | contains
517
518		!! Assume sanity (for the sake of argument)
519		haveSaneForceField = .true.
520	<
520	>
521		!! check to make sure the FF_uses_RF setting makes sense
522	<
522	>
523		if (FF_uses_dipoles) then
524		if (FF_uses_RF) then
525		dielect = getDielect()
#	Line 389 | Line 532 | contains
532		haveSaneForceField = .false.
533		return
534		endif
535	<	endif
535	>	endif
536
537		!sticky module does not contain check_sticky_FF anymore
538		!if (FF_uses_sticky) then
#	Line 402 | Line 545 | contains
545		!endif
546
547		if (FF_uses_EAM) then
548	<	call init_EAM_FF(my_status)
548	>	call init_EAM_FF(my_status)
549		if (my_status /= 0) then
550		write(default_error, *) "init_EAM_FF returned a bad status"
551		thisStat = -1
#	Line 422 | Line 565 | contains
565
566		if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
567		endif
568	<
568	>
569		if (.not. haveNeighborList) then
570		!! Create neighbor lists
571		call expandNeighborList(nLocal, my_status)
#	Line 432 | Line 575 | contains
575		return
576		endif
577		haveNeighborList = .true.
578	<	endif
579	<
578	>	endif
579	>
580		end subroutine init_FF
438	–
581
582	+
583		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
584		!------------------------------------------------------------->
585		subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
#	Line 488 | Line 631 | contains
631		integer :: loopStart, loopEnd, loop
632
633		real(kind=dp) :: listSkin = 1.0
634	<
634	>
635		!! initialize local variables
636	<
636	>
637		#ifdef IS_MPI
638		pot_local = 0.0_dp
639		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 500 | Line 643 | contains
643		#else
644		natoms = nlocal
645		#endif
646	<
646	>
647		call doReadyCheck(localError)
648		if ( localError .ne. 0 ) then
649		call handleError("do_force_loop", "Not Initialized")
#	Line 508 | Line 651 | contains
651		return
652		end if
653		call zero_work_arrays()
654	<
654	>
655		do_pot = do_pot_c
656		do_stress = do_stress_c
657	<
657	>
658		! Gather all information needed by all force loops:
659	<
659	>
660		#ifdef IS_MPI
661	<
661	>
662		call gather(q, q_Row, plan_atom_row_3d)
663		call gather(q, q_Col, plan_atom_col_3d)
664
665		call gather(q_group, q_group_Row, plan_group_row_3d)
666		call gather(q_group, q_group_Col, plan_group_col_3d)
667	<
667	>
668		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
669		call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
670		call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
671	<
671	>
672		call gather(A, A_Row, plan_atom_row_rotation)
673		call gather(A, A_Col, plan_atom_col_rotation)
674		endif
675	<
675	>
676		#endif
677	<
677	>
678		!! Begin force loop timing:
679		#ifdef PROFILE
680		call cpu_time(forceTimeInitial)
681		nloops = nloops + 1
682		#endif
683	<
683	>
684		loopEnd = PAIR_LOOP
685		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
686		loopStart = PREPAIR_LOOP
#	Line 552 | Line 695 | contains
695		if (loop .eq. loopStart) then
696		#ifdef IS_MPI
697		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
698	<	update_nlist)
698	>	update_nlist)
699		#else
700		call checkNeighborList(nGroups, q_group, listSkin, &
701	<	update_nlist)
701	>	update_nlist)
702		#endif
703		endif
704	<
704	>
705		if (update_nlist) then
706		!! save current configuration and construct neighbor list
707		#ifdef IS_MPI
#	Line 569 | Line 712 | contains
712		neighborListSize = size(list)
713		nlist = 0
714		endif
715	<
715	>
716		istart = 1
717		#ifdef IS_MPI
718		iend = nGroupsInRow
#	Line 579 | Line 722 | contains
722		outer: do i = istart, iend
723
724		if (update_nlist) point(i) = nlist + 1
725	<
725	>
726		n_in_i = groupStartRow(i+1) - groupStartRow(i)
727	<
727	>
728		if (update_nlist) then
729		#ifdef IS_MPI
730		jstart = 1
#	Line 596 | Line 739 | contains
739		! make sure group i has neighbors
740		if (jstart .gt. jend) cycle outer
741		endif
742	<
742	>
743		do jnab = jstart, jend
744		if (update_nlist) then
745		j = jnab
#	Line 615 | Line 758 | contains
758		if (rgrpsq < rlistsq) then
759		if (update_nlist) then
760		nlist = nlist + 1
761	<
761	>
762		if (nlist > neighborListSize) then
763		#ifdef IS_MPI
764		call expandNeighborList(nGroupsInRow, listerror)
#	Line 629 | Line 772 | contains
772		end if
773		neighborListSize = size(list)
774		endif
775	<
775	>
776		list(nlist) = j
777		endif
778	<
778	>
779		if (loop .eq. PAIR_LOOP) then
780		vij = 0.0d0
781		fij(1:3) = 0.0d0
782		endif
783	<
783	>
784		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
785		in_switching_region)
786	<
786	>
787		n_in_j = groupStartCol(j+1) - groupStartCol(j)
788	<
788	>
789		do ia = groupStartRow(i), groupStartRow(i+1)-1
790	<
790	>
791		atom1 = groupListRow(ia)
792	<
792	>
793		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
794	<
794	>
795		atom2 = groupListCol(jb)
796	<
796	>
797		if (skipThisPair(atom1, atom2)) cycle inner
798
799		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 692 | Line 835 | contains
835		endif
836		enddo inner
837		enddo
838	<
838	>
839		if (loop .eq. PAIR_LOOP) then
840		if (in_switching_region) then
841		swderiv = vij*dswdr/rgrp
842		fij(1) = fij(1) + swderiv*d_grp(1)
843		fij(2) = fij(2) + swderiv*d_grp(2)
844		fij(3) = fij(3) + swderiv*d_grp(3)
845	<
845	>
846		do ia=groupStartRow(i), groupStartRow(i+1)-1
847		atom1=groupListRow(ia)
848		mf = mfactRow(atom1)
#	Line 713 | Line 856 | contains
856		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
857		#endif
858		enddo
859	<
859	>
860		do jb=groupStartCol(j), groupStartCol(j+1)-1
861		atom2=groupListCol(jb)
862		mf = mfactCol(atom2)
#	Line 728 | Line 871 | contains
871		#endif
872		enddo
873		endif
874	<
874	>
875		if (do_stress) call add_stress_tensor(d_grp, fij)
876		endif
877		end if
878		enddo
879		enddo outer
880	<
880	>
881		if (update_nlist) then
882		#ifdef IS_MPI
883		point(nGroupsInRow + 1) = nlist + 1
#	Line 748 | Line 891 | contains
891		update_nlist = .false.
892		endif
893		endif
894	<
894	>
895		if (loop .eq. PREPAIR_LOOP) then
896		call do_preforce(nlocal, pot)
897		endif
898	<
898	>
899		enddo
900	<
900	>
901		!! Do timing
902		#ifdef PROFILE
903		call cpu_time(forceTimeFinal)
904		forceTime = forceTime + forceTimeFinal - forceTimeInitial
905		#endif
906	<
906	>
907		#ifdef IS_MPI
908		!!distribute forces
909	<
909	>
910		f_temp = 0.0_dp
911		call scatter(f_Row,f_temp,plan_atom_row_3d)
912		do i = 1,nlocal
913		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
914		end do
915	<
915	>
916		f_temp = 0.0_dp
917		call scatter(f_Col,f_temp,plan_atom_col_3d)
918		do i = 1,nlocal
919		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
920		end do
921	<
921	>
922		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
923		t_temp = 0.0_dp
924		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 784 | Line 927 | contains
927		end do
928		t_temp = 0.0_dp
929		call scatter(t_Col,t_temp,plan_atom_col_3d)
930	<
930	>
931		do i = 1,nlocal
932		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
933		end do
934		endif
935	<
935	>
936		if (do_pot) then
937		! scatter/gather pot_row into the members of my column
938		call scatter(pot_Row, pot_Temp, plan_atom_row)
939	<
939	>
940		! scatter/gather pot_local into all other procs
941		! add resultant to get total pot
942		do i = 1, nlocal
943		pot_local = pot_local + pot_Temp(i)
944		enddo
945	<
945	>
946		pot_Temp = 0.0_DP
947	<
947	>
948		call scatter(pot_Col, pot_Temp, plan_atom_col)
949		do i = 1, nlocal
950		pot_local = pot_local + pot_Temp(i)
951		enddo
952	<
952	>
953		endif
954		#endif
955	<
955	>
956		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
957	<
957	>
958		if (FF_uses_RF .and. SIM_uses_RF) then
959	<
959	>
960		#ifdef IS_MPI
961		call scatter(rf_Row,rf,plan_atom_row_3d)
962		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 821 | Line 964 | contains
964		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
965		end do
966		#endif
967	<
967	>
968		do i = 1, nLocal
969	<
969	>
970		rfpot = 0.0_DP
971		#ifdef IS_MPI
972		me_i = atid_row(i)
973		#else
974		me_i = atid(i)
975		#endif
976	<
976	>
977		if (PropertyMap(me_i)%is_Dipole) then
978	<
978	>
979		mu_i = getDipoleMoment(me_i)
980	<
980	>
981		!! The reaction field needs to include a self contribution
982		!! to the field:
983		call accumulate_self_rf(i, mu_i, eFrame)
#	Line 845 | Line 988 | contains
988		pot_local = pot_local + rfpot
989		#else
990		pot = pot + rfpot
991	<
991	>
992		#endif
993	<	endif
993	>	endif
994		enddo
995		endif
996		endif
997	<
998	<
997	>
998	>
999		#ifdef IS_MPI
1000	<
1000	>
1001		if (do_pot) then
1002		pot = pot + pot_local
1003		!! we assume the c code will do the allreduce to get the total potential
1004		!! we could do it right here if we needed to...
1005		endif
1006	<
1006	>
1007		if (do_stress) then
1008		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1009		mpi_comm_world,mpi_err)
1010		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1011		mpi_comm_world,mpi_err)
1012		endif
1013	<
1013	>
1014		#else
1015	<
1015	>
1016		if (do_stress) then
1017		tau = tau_Temp
1018		virial = virial_Temp
1019		endif
1020	<
1020	>
1021		#endif
1022	<
1022	>
1023		end subroutine do_force_loop
1024	<
1024	>
1025		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1026		eFrame, A, f, t, pot, vpair, fpair)
1027
#	Line 895 | Line 1038 | contains
1038		real ( kind = dp ), intent(inout) :: rijsq
1039		real ( kind = dp )                :: r
1040		real ( kind = dp ), intent(inout) :: d(3)
1041	+	real ( kind = dp ) :: ebalance
1042		integer :: me_i, me_j
1043
1044	+	integer :: iMap
1045	+
1046		r = sqrt(rijsq)
1047		vpair = 0.0d0
1048		fpair(1:3) = 0.0d0
#	Line 909 | Line 1055 | contains
1055		me_j = atid(j)
1056		#endif
1057
1058	<	!    write(*,*) i, j, me_i, me_j
1059	<
1060	<	if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
1061	<
916	<	if ( PropertyMap(me_i)%is_LennardJones .and. &
917	<	PropertyMap(me_j)%is_LennardJones ) then
918	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
919	<	endif
920	<
1058	>	iMap = InteractionMap(me_i, me_j)%InteractionHash
1059	>
1060	>	if ( iand(iMap, LJ_PAIR).ne.0 ) then
1061	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1062		endif
1063	<
1064	<	if (FF_uses_charges .and. SIM_uses_charges) then
1065	<
1066	<	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
1067	<	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1068	<	pot, f, do_pot)
1069	<	endif
1070	<
1071	<	endif
1072	<
1073	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
1074	<
934	<	if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then
935	<	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
936	<	pot, eFrame, f, t, do_pot)
937	<	if (FF_uses_RF .and. SIM_uses_RF) then
938	<	call accumulate_rf(i, j, r, eFrame, sw)
939	<	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1063	>
1064	>	if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1065	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1066	>	pot, eFrame, f, t, do_pot)
1067	>
1068	>	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
1069	>	if ( PropertyMap(me_i)%is_Dipole .and. &
1070	>	PropertyMap(me_j)%is_Dipole) then
1071	>	if (FF_uses_RF .and. SIM_uses_RF) then
1072	>	call accumulate_rf(i, j, r, eFrame, sw)
1073	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1074	>	endif
1075		endif
1076		endif
1077	+	endif
1078
1079	+	if ( iand(iMap, STICKY_PAIR).ne.0 ) then
1080	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1081	+	pot, A, f, t, do_pot)
1082		endif
1083
1084	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1085	<
1086	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
948	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
949	<	pot, A, f, t, do_pot)
950	<	endif
951	<
1084	>	if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
1085	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1086	>	pot, A, f, t, do_pot)
1087		endif
1088
1089	<
1090	<	if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
1091	<
957	<	if ( PropertyMap(me_i)%is_GayBerne .and. &
958	<	PropertyMap(me_j)%is_GayBerne) then
959	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
960	<	pot, A, f, t, do_pot)
961	<	endif
962	<
1089	>	if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
1090	>	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1091	>	pot, A, f, t, do_pot)
1092		endif
1093
1094	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1095	<
1096	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
968	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
969	<	do_pot)
970	<	endif
971	<
1094	>	if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
1095	>	call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1096	>	pot, A, f, t, do_pot)
1097		endif
1098
1099	+	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1100	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1101	+	do_pot)
1102	+	endif
1103
1104	<	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1104	>	if ( iand(iMap, SHAPE_PAIR).ne.0 ) then
1105	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1106	>	pot, A, f, t, do_pot)
1107	>	endif
1108
1109	<	if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1110	<	if ( PropertyMap(me_i)%is_Shape .and. &
1111	<	PropertyMap(me_j)%is_Shape ) then
980	<	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
981	<	pot, A, f, t, do_pot)
982	<	endif
983	<
1109	>	if ( iand(iMap, SHAPE_LJ).ne.0 ) then
1110	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1111	>	pot, A, f, t, do_pot)
1112		endif
1113
1114		end subroutine do_pair
#	Line 988 | Line 1116 | contains
1116		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1117		do_pot, do_stress, eFrame, A, f, t, pot)
1118
1119	<	real( kind = dp ) :: pot, sw
1120	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1121	<	real (kind=dp), dimension(9,nLocal) :: A
1122	<	real (kind=dp), dimension(3,nLocal) :: f
1123	<	real (kind=dp), dimension(3,nLocal) :: t
996	<
997	<	logical, intent(inout) :: do_pot, do_stress
998	<	integer, intent(in) :: i, j
999	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1000	<	real ( kind = dp )                :: r, rc
1001	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1002	<
1003	<	logical :: is_EAM_i, is_EAM_j
1004	<
1005	<	integer :: me_i, me_j
1006	<
1119	>	real( kind = dp ) :: pot, sw
1120	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1121	>	real (kind=dp), dimension(9,nLocal) :: A
1122	>	real (kind=dp), dimension(3,nLocal) :: f
1123	>	real (kind=dp), dimension(3,nLocal) :: t
1124
1125	<	r = sqrt(rijsq)
1126	<	if (SIM_uses_molecular_cutoffs) then
1127	<	rc = sqrt(rcijsq)
1128	<	else
1129	<	rc = r
1013	<	endif
1014	<
1125	>	logical, intent(inout) :: do_pot, do_stress
1126	>	integer, intent(in) :: i, j
1127	>	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1128	>	real ( kind = dp )                :: r, rc
1129	>	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1130
1131	+	integer :: me_i, me_j, iMap
1132	+
1133		#ifdef IS_MPI
1134	<	me_i = atid_row(i)
1135	<	me_j = atid_col(j)
1134	>	me_i = atid_row(i)
1135	>	me_j = atid_col(j)
1136		#else
1137	<	me_i = atid(i)
1138	<	me_j = atid(j)
1137	>	me_i = atid(i)
1138	>	me_j = atid(j)
1139		#endif
1140	<
1141	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1142	<
1143	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1144	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1145	<
1146	<	endif
1147	<
1148	<	end subroutine do_prepair
1149	<
1150	<
1151	<	subroutine do_preforce(nlocal,pot)
1152	<	integer :: nlocal
1153	<	real( kind = dp ) :: pot
1154	<
1155	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1156	<	call calc_EAM_preforce_Frho(nlocal,pot)
1157	<	endif
1158	<
1159	<
1160	<	end subroutine do_preforce
1161	<
1162	<
1163	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1164	<
1165	<	real (kind = dp), dimension(3) :: q_i
1166	<	real (kind = dp), dimension(3) :: q_j
1167	<	real ( kind = dp ), intent(out) :: r_sq
1168	<	real( kind = dp ) :: d(3), scaled(3)
1169	<	integer i
1170	<
1171	<	d(1:3) = q_j(1:3) - q_i(1:3)
1172	<
1173	<	! Wrap back into periodic box if necessary
1174	<	if ( SIM_uses_PBC ) then
1175	<
1176	<	if( .not.boxIsOrthorhombic ) then
1177	<	! calc the scaled coordinates.
1178	<
1179	<	scaled = matmul(HmatInv, d)
1180	<
1181	<	! wrap the scaled coordinates
1182	<
1183	<	scaled = scaled  - anint(scaled)
1184	<
1185	<
1186	<	! calc the wrapped real coordinates from the wrapped scaled
1187	<	! coordinates
1188	<
1189	<	d = matmul(Hmat,scaled)
1190	<
1191	<	else
1192	<	! calc the scaled coordinates.
1193	<
1194	<	do i = 1, 3
1195	<	scaled(i) = d(i) * HmatInv(i,i)
1196	<
1197	<	! wrap the scaled coordinates
1198	<
1199	<	scaled(i) = scaled(i) - anint(scaled(i))
1200	<
1201	<	! calc the wrapped real coordinates from the wrapped scaled
1202	<	! coordinates
1203	<
1204	<	d(i) = scaled(i)*Hmat(i,i)
1205	<	enddo
1206	<	endif
1207	<
1208	<	endif
1209	<
1210	<	r_sq = dot_product(d,d)
1211	<
1212	<	end subroutine get_interatomic_vector
1213	<
1214	<	subroutine zero_work_arrays()
1098	<
1140	>
1141	>	iMap = InteractionMap(me_i, me_j)%InteractionHash
1142	>
1143	>	if ( iand(iMap, EAM_PAIR).ne.0 ) then
1144	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1145	>	endif
1146	>
1147	>	end subroutine do_prepair
1148	>
1149	>
1150	>	subroutine do_preforce(nlocal,pot)
1151	>	integer :: nlocal
1152	>	real( kind = dp ) :: pot
1153	>
1154	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1155	>	call calc_EAM_preforce_Frho(nlocal,pot)
1156	>	endif
1157	>
1158	>
1159	>	end subroutine do_preforce
1160	>
1161	>
1162	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1163	>
1164	>	real (kind = dp), dimension(3) :: q_i
1165	>	real (kind = dp), dimension(3) :: q_j
1166	>	real ( kind = dp ), intent(out) :: r_sq
1167	>	real( kind = dp ) :: d(3), scaled(3)
1168	>	integer i
1169	>
1170	>	d(1:3) = q_j(1:3) - q_i(1:3)
1171	>
1172	>	! Wrap back into periodic box if necessary
1173	>	if ( SIM_uses_PBC ) then
1174	>
1175	>	if( .not.boxIsOrthorhombic ) then
1176	>	! calc the scaled coordinates.
1177	>
1178	>	scaled = matmul(HmatInv, d)
1179	>
1180	>	! wrap the scaled coordinates
1181	>
1182	>	scaled = scaled  - anint(scaled)
1183	>
1184	>
1185	>	! calc the wrapped real coordinates from the wrapped scaled
1186	>	! coordinates
1187	>
1188	>	d = matmul(Hmat,scaled)
1189	>
1190	>	else
1191	>	! calc the scaled coordinates.
1192	>
1193	>	do i = 1, 3
1194	>	scaled(i) = d(i) * HmatInv(i,i)
1195	>
1196	>	! wrap the scaled coordinates
1197	>
1198	>	scaled(i) = scaled(i) - anint(scaled(i))
1199	>
1200	>	! calc the wrapped real coordinates from the wrapped scaled
1201	>	! coordinates
1202	>
1203	>	d(i) = scaled(i)*Hmat(i,i)
1204	>	enddo
1205	>	endif
1206	>
1207	>	endif
1208	>
1209	>	r_sq = dot_product(d,d)
1210	>
1211	>	end subroutine get_interatomic_vector
1212	>
1213	>	subroutine zero_work_arrays()
1214	>
1215		#ifdef IS_MPI
1100	–
1101	–	q_Row = 0.0_dp
1102	–	q_Col = 0.0_dp
1216
1217	<	q_group_Row = 0.0_dp
1218	<	q_group_Col = 0.0_dp
1219	<
1220	<	eFrame_Row = 0.0_dp
1221	<	eFrame_Col = 0.0_dp
1222	<
1223	<	A_Row = 0.0_dp
1224	<	A_Col = 0.0_dp
1225	<
1226	<	f_Row = 0.0_dp
1227	<	f_Col = 0.0_dp
1228	<	f_Temp = 0.0_dp
1229	<
1230	<	t_Row = 0.0_dp
1231	<	t_Col = 0.0_dp
1232	<	t_Temp = 0.0_dp
1233	<
1234	<	pot_Row = 0.0_dp
1235	<	pot_Col = 0.0_dp
1236	<	pot_Temp = 0.0_dp
1237	<
1238	<	rf_Row = 0.0_dp
1239	<	rf_Col = 0.0_dp
1240	<	rf_Temp = 0.0_dp
1241	<
1217	>	q_Row = 0.0_dp
1218	>	q_Col = 0.0_dp
1219	>
1220	>	q_group_Row = 0.0_dp
1221	>	q_group_Col = 0.0_dp
1222	>
1223	>	eFrame_Row = 0.0_dp
1224	>	eFrame_Col = 0.0_dp
1225	>
1226	>	A_Row = 0.0_dp
1227	>	A_Col = 0.0_dp
1228	>
1229	>	f_Row = 0.0_dp
1230	>	f_Col = 0.0_dp
1231	>	f_Temp = 0.0_dp
1232	>
1233	>	t_Row = 0.0_dp
1234	>	t_Col = 0.0_dp
1235	>	t_Temp = 0.0_dp
1236	>
1237	>	pot_Row = 0.0_dp
1238	>	pot_Col = 0.0_dp
1239	>	pot_Temp = 0.0_dp
1240	>
1241	>	rf_Row = 0.0_dp
1242	>	rf_Col = 0.0_dp
1243	>	rf_Temp = 0.0_dp
1244	>
1245		#endif
1246	<
1247	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1248	<	call clean_EAM()
1249	<	endif
1250	<
1251	<	rf = 0.0_dp
1252	<	tau_Temp = 0.0_dp
1253	<	virial_Temp = 0.0_dp
1254	<	end subroutine zero_work_arrays
1255	<
1256	<	function skipThisPair(atom1, atom2) result(skip_it)
1257	<	integer, intent(in) :: atom1
1258	<	integer, intent(in), optional :: atom2
1259	<	logical :: skip_it
1260	<	integer :: unique_id_1, unique_id_2
1261	<	integer :: me_i,me_j
1262	<	integer :: i
1263	<
1264	<	skip_it = .false.
1265	<
1266	<	!! there are a number of reasons to skip a pair or a particle
1267	<	!! mostly we do this to exclude atoms who are involved in short
1268	<	!! range interactions (bonds, bends, torsions), but we also need
1269	<	!! to exclude some overcounted interactions that result from
1270	<	!! the parallel decomposition
1271	<
1246	>
1247	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1248	>	call clean_EAM()
1249	>	endif
1250	>
1251	>	rf = 0.0_dp
1252	>	tau_Temp = 0.0_dp
1253	>	virial_Temp = 0.0_dp
1254	>	end subroutine zero_work_arrays
1255	>
1256	>	function skipThisPair(atom1, atom2) result(skip_it)
1257	>	integer, intent(in) :: atom1
1258	>	integer, intent(in), optional :: atom2
1259	>	logical :: skip_it
1260	>	integer :: unique_id_1, unique_id_2
1261	>	integer :: me_i,me_j
1262	>	integer :: i
1263	>
1264	>	skip_it = .false.
1265	>
1266	>	!! there are a number of reasons to skip a pair or a particle
1267	>	!! mostly we do this to exclude atoms who are involved in short
1268	>	!! range interactions (bonds, bends, torsions), but we also need
1269	>	!! to exclude some overcounted interactions that result from
1270	>	!! the parallel decomposition
1271	>
1272		#ifdef IS_MPI
1273	<	!! in MPI, we have to look up the unique IDs for each atom
1274	<	unique_id_1 = AtomRowToGlobal(atom1)
1273	>	!! in MPI, we have to look up the unique IDs for each atom
1274	>	unique_id_1 = AtomRowToGlobal(atom1)
1275		#else
1276	<	!! in the normal loop, the atom numbers are unique
1277	<	unique_id_1 = atom1
1276	>	!! in the normal loop, the atom numbers are unique
1277	>	unique_id_1 = atom1
1278		#endif
1279	<
1280	<	!! We were called with only one atom, so just check the global exclude
1281	<	!! list for this atom
1282	<	if (.not. present(atom2)) then
1283	<	do i = 1, nExcludes_global
1284	<	if (excludesGlobal(i) == unique_id_1) then
1285	<	skip_it = .true.
1286	<	return
1287	<	end if
1288	<	end do
1289	<	return
1290	<	end if
1291	<
1279	>
1280	>	!! We were called with only one atom, so just check the global exclude
1281	>	!! list for this atom
1282	>	if (.not. present(atom2)) then
1283	>	do i = 1, nExcludes_global
1284	>	if (excludesGlobal(i) == unique_id_1) then
1285	>	skip_it = .true.
1286	>	return
1287	>	end if
1288	>	end do
1289	>	return
1290	>	end if
1291	>
1292		#ifdef IS_MPI
1293	<	unique_id_2 = AtomColToGlobal(atom2)
1293	>	unique_id_2 = AtomColToGlobal(atom2)
1294		#else
1295	<	unique_id_2 = atom2
1295	>	unique_id_2 = atom2
1296		#endif
1297	<
1297	>
1298		#ifdef IS_MPI
1299	<	!! this situation should only arise in MPI simulations
1300	<	if (unique_id_1 == unique_id_2) then
1301	<	skip_it = .true.
1302	<	return
1303	<	end if
1304	<
1305	<	!! this prevents us from doing the pair on multiple processors
1306	<	if (unique_id_1 < unique_id_2) then
1307	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1308	<	skip_it = .true.
1309	<	return
1310	<	endif
1311	<	else
1312	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1313	<	skip_it = .true.
1314	<	return
1315	<	endif
1316	<	endif
1299	>	!! this situation should only arise in MPI simulations
1300	>	if (unique_id_1 == unique_id_2) then
1301	>	skip_it = .true.
1302	>	return
1303	>	end if
1304	>
1305	>	!! this prevents us from doing the pair on multiple processors
1306	>	if (unique_id_1 < unique_id_2) then
1307	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1308	>	skip_it = .true.
1309	>	return
1310	>	endif
1311	>	else
1312	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1313	>	skip_it = .true.
1314	>	return
1315	>	endif
1316	>	endif
1317		#endif
1318	<
1319	<	!! the rest of these situations can happen in all simulations:
1320	<	do i = 1, nExcludes_global
1321	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1322	<	(excludesGlobal(i) == unique_id_2)) then
1323	<	skip_it = .true.
1324	<	return
1325	<	endif
1326	<	enddo
1327	<
1328	<	do i = 1, nSkipsForAtom(atom1)
1329	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1330	<	skip_it = .true.
1331	<	return
1332	<	endif
1333	<	end do
1334	<
1335	<	return
1336	<	end function skipThisPair
1337	<
1338	<	function FF_UsesDirectionalAtoms() result(doesit)
1339	<	logical :: doesit
1340	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1341	<	FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes
1342	<	end function FF_UsesDirectionalAtoms
1343	<
1344	<	function FF_RequiresPrepairCalc() result(doesit)
1345	<	logical :: doesit
1346	<	doesit = FF_uses_EAM
1347	<	end function FF_RequiresPrepairCalc
1348	<
1349	<	function FF_RequiresPostpairCalc() result(doesit)
1350	<	logical :: doesit
1351	<	doesit = FF_uses_RF
1352	<	end function FF_RequiresPostpairCalc
1353	<
1318	>
1319	>	!! the rest of these situations can happen in all simulations:
1320	>	do i = 1, nExcludes_global
1321	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1322	>	(excludesGlobal(i) == unique_id_2)) then
1323	>	skip_it = .true.
1324	>	return
1325	>	endif
1326	>	enddo
1327	>
1328	>	do i = 1, nSkipsForAtom(atom1)
1329	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1330	>	skip_it = .true.
1331	>	return
1332	>	endif
1333	>	end do
1334	>
1335	>	return
1336	>	end function skipThisPair
1337	>
1338	>	function FF_UsesDirectionalAtoms() result(doesit)
1339	>	logical :: doesit
1340	>	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1341	>	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1342	>	FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes
1343	>	end function FF_UsesDirectionalAtoms
1344	>
1345	>	function FF_RequiresPrepairCalc() result(doesit)
1346	>	logical :: doesit
1347	>	doesit = FF_uses_EAM
1348	>	end function FF_RequiresPrepairCalc
1349	>
1350	>	function FF_RequiresPostpairCalc() result(doesit)
1351	>	logical :: doesit
1352	>	doesit = FF_uses_RF
1353	>	end function FF_RequiresPostpairCalc
1354	>
1355		#ifdef PROFILE
1356	<	function getforcetime() result(totalforcetime)
1357	<	real(kind=dp) :: totalforcetime
1358	<	totalforcetime = forcetime
1359	<	end function getforcetime
1356	>	function getforcetime() result(totalforcetime)
1357	>	real(kind=dp) :: totalforcetime
1358	>	totalforcetime = forcetime
1359	>	end function getforcetime
1360		#endif
1244	–
1245	–	!! This cleans componets of force arrays belonging only to fortran
1361
1362	<	subroutine add_stress_tensor(dpair, fpair)
1248	<
1249	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1250	<
1251	<	! because the d vector is the rj - ri vector, and
1252	<	! because fx, fy, fz are the force on atom i, we need a
1253	<	! negative sign here:
1254	<
1255	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1256	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1257	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1258	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1259	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1260	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1261	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1262	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1263	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1264	<
1265	<	virial_Temp = virial_Temp + &
1266	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1267	<
1268	<	end subroutine add_stress_tensor
1269	<
1270	<	end module doForces
1362	>	!! This cleans componets of force arrays belonging only to fortran
1363
1364	<	!! Interfaces for C programs to module....
1364	>	subroutine add_stress_tensor(dpair, fpair)
1365
1366	<	subroutine initFortranFF(use_RF_c, thisStat)
1275	<	use doForces, ONLY: init_FF
1276	<	logical, intent(in) :: use_RF_c
1366	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1367
1368	<	integer, intent(out) :: thisStat
1369	<	call init_FF(use_RF_c, thisStat)
1368	>	! because the d vector is the rj - ri vector, and
1369	>	! because fx, fy, fz are the force on atom i, we need a
1370	>	! negative sign here:
1371
1372	<	end subroutine initFortranFF
1372	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1373	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1374	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1375	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1376	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1377	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1378	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1379	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1380	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1381
1382	<	subroutine doForceloop(q, q_group, A, eFrame, f, t, tau, pot, &
1383	<	do_pot_c, do_stress_c, error)
1285	<
1286	<	use definitions, ONLY: dp
1287	<	use simulation
1288	<	use doForces, ONLY: do_force_loop
1289	<	!! Position array provided by C, dimensioned by getNlocal
1290	<	real ( kind = dp ), dimension(3, nLocal) :: q
1291	<	!! molecular center-of-mass position array
1292	<	real ( kind = dp ), dimension(3, nGroups) :: q_group
1293	<	!! Rotation Matrix for each long range particle in simulation.
1294	<	real( kind = dp), dimension(9, nLocal) :: A
1295	<	!! Unit vectors for dipoles (lab frame)
1296	<	real( kind = dp ), dimension(9,nLocal) :: eFrame
1297	<	!! Force array provided by C, dimensioned by getNlocal
1298	<	real ( kind = dp ), dimension(3,nLocal) :: f
1299	<	!! Torsion array provided by C, dimensioned by getNlocal
1300	<	real( kind = dp ), dimension(3,nLocal) :: t
1382	>	virial_Temp = virial_Temp + &
1383	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1384
1385	<	!! Stress Tensor
1386	<	real( kind = dp), dimension(9) :: tau
1387	<	real ( kind = dp ) :: pot
1305	<	logical ( kind = 2) :: do_pot_c, do_stress_c
1306	<	integer :: error
1307	<
1308	<	call do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
1309	<	do_pot_c, do_stress_c, error)
1310	<
1311	<	end subroutine doForceloop
1385	>	end subroutine add_stress_tensor
1386	>
1387	>	end module doForces

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