[ViewVC] Diff of: group/trunk/OOPSE-4/src/UseTheForce/doForces.F90

Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2411 by chrisfen, Wed Nov 2 21:01:21 2005 UTC vs.
Revision 2532 by tim, Fri Dec 30 21:25:56 2005 UTC

#	Line 45 \| Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.67 2005-11-02 21:01:18 chrisfen Exp $, $Date: 2005-11-02 21:01:18 $, $Name: not supported by cvs2svn $, $Revision: 1.67 $
48	>	!! @version $Id: doForces.F90,v 1.73 2005-12-30 21:25:56 tim Exp $, $Date: 2005-12-30 21:25:56 $, $Name: not supported by cvs2svn $, $Revision: 1.73 $
49
50
51		module doForces
#	Line 62 \| Line 62 \| module doForces
62		use shapes
63		use vector_class
64		use eam
65	+	use suttonchen
66		use status
67		#ifdef IS_MPI
68		use mpiSimulation
#	Line 86 \| Line 87 \| module doForces
87		logical, save :: haveInteractionHash = .false.
88		logical, save :: haveGtypeCutoffMap = .false.
89		logical, save :: haveDefaultCutoffs = .false.
90	<	logical, save :: haveRlist = .false.
90	>	logical, save :: haveSkinThickness = .false.
91	>	logical, save :: haveElectrostaticSummationMethod = .false.
92	>	logical, save :: haveCutoffPolicy = .false.
93	>	logical, save :: VisitCutoffsAfterComputing = .false.
94
95		logical, save :: FF_uses_DirectionalAtoms
96		logical, save :: FF_uses_Dipoles
97		logical, save :: FF_uses_GayBerne
98		logical, save :: FF_uses_EAM
99	+	logical, save :: FF_uses_SC
100	+	logical, save :: FF_uses_MEAM
101	+
102
103		logical, save :: SIM_uses_DirectionalAtoms
104		logical, save :: SIM_uses_EAM
105	+	logical, save :: SIM_uses_SC
106	+	logical, save :: SIM_uses_MEAM
107		logical, save :: SIM_requires_postpair_calc
108		logical, save :: SIM_requires_prepair_calc
109		logical, save :: SIM_uses_PBC
110
111		integer, save :: electrostaticSummationMethod
112	+	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
113
114	+	real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut
115	+	real(kind=dp), save :: skinThickness
116	+	logical, save :: defaultDoShift
117	+
118		public :: init_FF
119	<	public :: setDefaultCutoffs
119	>	public :: setCutoffs
120	>	public :: cWasLame
121	>	public :: setElectrostaticMethod
122	>	public :: setCutoffPolicy
123	>	public :: setSkinThickness
124		public :: do_force_loop
107	–	public :: createInteractionHash
108	–	public :: createGtypeCutoffMap
109	–	public :: getStickyCut
110	–	public :: getStickyPowerCut
111	–	public :: getGayBerneCut
112	–	public :: getEAMCut
113	–	public :: getShapeCut
125
126		#ifdef PROFILE
127		public :: getforcetime
#	Line 138 \| Line 149 \| module doForces
149		end type gtypeCutoffs
150		type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
151
141	–	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
142	–	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
143	–	real(kind=dp),save :: listSkin
144	–
152		contains
153
154	<	subroutine createInteractionHash(status)
154	>	subroutine createInteractionHash()
155		integer :: nAtypes
149	–	integer, intent(out) :: status
156		integer :: i
157		integer :: j
158		integer :: iHash
#	Line 158 \| Line 164 \| contains
164		logical :: i_is_GB
165		logical :: i_is_EAM
166		logical :: i_is_Shape
167	+	logical :: i_is_SC
168	+	logical :: i_is_MEAM
169		logical :: j_is_LJ
170		logical :: j_is_Elect
171		logical :: j_is_Sticky
#	Line 165 \| Line 173 \| contains
173		logical :: j_is_GB
174		logical :: j_is_EAM
175		logical :: j_is_Shape
176	+	logical :: j_is_SC
177	+	logical :: j_is_MEAM
178		real(kind=dp) :: myRcut
179
170	–	status = 0
171	–
180		if (.not. associated(atypes)) then
181	<	call handleError("atype", "atypes was not present before call of createInteractionHash!")
174	<	status = -1
181	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
182		return
183		endif
184
185		nAtypes = getSize(atypes)
186
187		if (nAtypes == 0) then
188	<	status = -1
188	>	call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
189		return
190		end if
191
#	Line 204 \| Line 211 \| contains
211		call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
212		call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
213		call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
214	+	call getElementProperty(atypes, i, "is_SC", i_is_SC)
215	+	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
216
217		do j = i, nAtypes
218
#	Line 217 \| Line 226 \| contains
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	+	call getElementProperty(atypes, j, "is_SC", j_is_SC)
230	+	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
231
232		if (i_is_LJ .and. j_is_LJ) then
233		iHash = ior(iHash, LJ_PAIR)
#	Line 238 \| Line 249 \| contains
249		iHash = ior(iHash, EAM_PAIR)
250		endif
251
252	+	if (i_is_SC .and. j_is_SC) then
253	+	iHash = ior(iHash, SC_PAIR)
254	+	endif
255	+
256		if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
257		if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
258		if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
#	Line 257 \| Line 272 \| contains
272		haveInteractionHash = .true.
273		end subroutine createInteractionHash
274
275	<	subroutine createGtypeCutoffMap(stat)
275	>	subroutine createGtypeCutoffMap()
276
262	–	integer, intent(out), optional :: stat
277		logical :: i_is_LJ
278		logical :: i_is_Elect
279		logical :: i_is_Sticky
#	Line 267 \| Line 281 \| contains
281		logical :: i_is_GB
282		logical :: i_is_EAM
283		logical :: i_is_Shape
284	+	logical :: i_is_SC
285		logical :: GtypeFound
286
287		integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend
#	Line 274 \| Line 289 \| contains
289		integer :: nGroupsInRow
290		integer :: nGroupsInCol
291		integer :: nGroupTypesRow,nGroupTypesCol
292	<	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin
292	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
293		real(kind=dp) :: biggestAtypeCutoff
294
280	–	stat = 0
295		if (.not. haveInteractionHash) then
296	<	call createInteractionHash(myStatus)
283	<	if (myStatus .ne. 0) then
284	<	write(default_error, *) 'createInteractionHash failed in doForces!'
285	<	stat = -1
286	<	return
287	<	endif
296	>	call createInteractionHash()
297		endif
298		#ifdef IS_MPI
299		nGroupsInRow = getNgroupsInRow(plan_group_row)
#	Line 302 \| Line 311 \| contains
311		call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
312		call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
313		call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
314	<
314	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
315
316		if (haveDefaultCutoffs) then
317		atypeMaxCutoff(i) = defaultRcut
#	Line 335 \| Line 344 \| contains
344		thisRcut = getShapeCut(i)
345		if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
346		endif
347	+	if (i_is_SC) then
348	+	thisRcut = getSCCut(i)
349	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
350	+	endif
351		endif
352	<
340	<
352	>
353		if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
354		biggestAtypeCutoff = atypeMaxCutoff(i)
355		endif
356
357		endif
358		enddo
347	–
348	–
359
360		istart = 1
361		jstart = 1
#	Line 389 \| Line 399 \| contains
399		allocate(groupToGtypeCol(jend))
400		end if
401
402	<	if(.not.associated(groupToGtypeCol)) then
403	<	allocate(groupToGtypeCol(jend))
402	>	if(.not.associated(groupMaxCutoffCol)) then
403	>	allocate(groupMaxCutoffCol(jend))
404		else
405	<	deallocate(groupToGtypeCol)
406	<	allocate(groupToGtypeCol(jend))
405	>	deallocate(groupMaxCutoffCol)
406	>	allocate(groupMaxCutoffCol(jend))
407		end if
408		if(.not.associated(gtypeMaxCutoffCol)) then
409		allocate(gtypeMaxCutoffCol(jend))
#	Line 416 \| Line 426 \| contains
426
427		tol = 1.0d-6
428		nGroupTypesRow = 0
429	<
429	>	nGroupTypesCol = 0
430		do i = istart, iend
431		n_in_i = groupStartRow(i+1) - groupStartRow(i)
432		groupMaxCutoffRow(i) = 0.0_dp
#	Line 431 \| Line 441 \| contains
441		groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
442		endif
443		enddo
434	–
444		if (nGroupTypesRow.eq.0) then
445		nGroupTypesRow = nGroupTypesRow + 1
446		gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
#	Line 494 \| Line 503 \| contains
503		groupMaxCutoffCol => groupMaxCutoffRow
504		#endif
505
497	–
498	–
499	–
500	–
506		!! allocate the gtypeCutoffMap here.
507		allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
508		!! then we do a double loop over all the group TYPES to find the cutoff
509		!! map between groups of two types
510		tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
511
512	<	do i = 1, nGroupTypesRow
512	>	do i = 1, nGroupTypesRow
513		do j = 1, nGroupTypesCol
514
515		select case(cutoffPolicy)
#	Line 519 \| Line 524 \| contains
524		return
525		end select
526		gtypeCutoffMap(i,j)%rcut = thisRcut
527	+
528	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
529	+
530		gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
523	–	skin = defaultRlist - defaultRcut
524	–	listSkin = skin ! set neighbor list skin thickness
525	–	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
531
532	+	if (.not.haveSkinThickness) then
533	+	skinThickness = 1.0_dp
534	+	endif
535	+
536	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
537	+
538		! sanity check
539
540		if (haveDefaultCutoffs) then
#	Line 533 \| Line 544 \| contains
544		endif
545		enddo
546		enddo
547	+
548		if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
549		if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
550		if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
#	Line 546 \| Line 558 \| contains
558		haveGtypeCutoffMap = .true.
559		end subroutine createGtypeCutoffMap
560
561	<	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
550	<	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
551	<	integer, intent(in) :: cutPolicy
561	>	subroutine setCutoffs(defRcut, defRsw)
562
563	+	real(kind=dp),intent(in) :: defRcut, defRsw
564	+	character(len = statusMsgSize) :: errMsg
565	+	integer :: localError
566	+
567		defaultRcut = defRcut
568		defaultRsw = defRsw
569	<	defaultRlist = defRlist
570	<	cutoffPolicy = cutPolicy
569	>
570	>	defaultDoShift = .false.
571	>	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
572	>
573	>	write(errMsg, *) &
574	>	'cutoffRadius and switchingRadius are set to the same', newline &
575	>	// tab, 'value. OOPSE will use shifted ', newline &
576	>	// tab, 'potentials instead of switching functions.'
577	>
578	>	call handleInfo("setCutoffs", errMsg)
579	>
580	>	defaultDoShift = .true.
581	>
582	>	endif
583
584	<	haveDefaultCutoffs = .true.
585	<	end subroutine setDefaultCutoffs
584	>	localError = 0
585	>	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
586	>	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
587	>	call setCutoffEAM( defaultRcut, localError)
588	>	if (localError /= 0) then
589	>	write(errMsg, *) 'An error has occured in setting the EAM cutoff'
590	>	call handleError("setCutoffs", errMsg)
591	>	end if
592	>	call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut)
593
594	<	subroutine setCutoffPolicy(cutPolicy)
594	>	haveDefaultCutoffs = .true.
595	>	haveGtypeCutoffMap = .false.
596	>	end subroutine setCutoffs
597
598	+	subroutine cWasLame()
599	+
600	+	VisitCutoffsAfterComputing = .true.
601	+	return
602	+
603	+	end subroutine cWasLame
604	+
605	+	subroutine setCutoffPolicy(cutPolicy)
606	+
607		integer, intent(in) :: cutPolicy
608	+
609		cutoffPolicy = cutPolicy
610	<	call createGtypeCutoffMap()
611	<	end subroutine setCutoffPolicy
567	<
610	>	haveCutoffPolicy = .true.
611	>	haveGtypeCutoffMap = .false.
612
613	<	subroutine setSimVariables()
614	<	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
615	<	SIM_uses_EAM = SimUsesEAM()
572	<	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
573	<	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
574	<	SIM_uses_PBC = SimUsesPBC()
613	>	end subroutine setCutoffPolicy
614	>
615	>	subroutine setElectrostaticMethod( thisESM )
616
617	<	haveSIMvariables = .true.
617	>	integer, intent(in) :: thisESM
618
619	<	return
620	<	end subroutine setSimVariables
619	>	electrostaticSummationMethod = thisESM
620	>	haveElectrostaticSummationMethod = .true.
621	>
622	>	end subroutine setElectrostaticMethod
623
624	+	subroutine setSkinThickness( thisSkin )
625	+
626	+	real(kind=dp), intent(in) :: thisSkin
627	+
628	+	skinThickness = thisSkin
629	+	haveSkinThickness = .true.
630	+	haveGtypeCutoffMap = .false.
631	+
632	+	end subroutine setSkinThickness
633	+
634	+	subroutine setSimVariables()
635	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
636	+	SIM_uses_EAM = SimUsesEAM()
637	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
638	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
639	+	SIM_uses_PBC = SimUsesPBC()
640	+
641	+	haveSIMvariables = .true.
642	+
643	+	return
644	+	end subroutine setSimVariables
645	+
646		subroutine doReadyCheck(error)
647		integer, intent(out) :: error
648
#	Line 586 \| Line 651 \| contains
651		error = 0
652
653		if (.not. haveInteractionHash) then
654	<	myStatus = 0
590	<	call createInteractionHash(myStatus)
591	<	if (myStatus .ne. 0) then
592	<	write(default_error, *) 'createInteractionHash failed in doForces!'
593	<	error = -1
594	<	return
595	<	endif
654	>	call createInteractionHash()
655		endif
656
657		if (.not. haveGtypeCutoffMap) then
658	<	myStatus = 0
600	<	call createGtypeCutoffMap(myStatus)
601	<	if (myStatus .ne. 0) then
602	<	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
603	<	error = -1
604	<	return
605	<	endif
658	>	call createGtypeCutoffMap()
659		endif
660
661	+
662	+	if (VisitCutoffsAfterComputing) then
663	+	call set_switch(GROUP_SWITCH, largestRcut, largestRcut)
664	+	endif
665	+
666	+
667		if (.not. haveSIMvariables) then
668		call setSimVariables()
669		endif
#	Line 638 \| Line 697 \| contains
697		end subroutine doReadyCheck
698
699
700	<	subroutine init_FF(thisESM, thisStat)
700	>	subroutine init_FF(thisStat)
701
643	–	integer, intent(in) :: thisESM
702		integer, intent(out) :: thisStat
703		integer :: my_status, nMatches
704		integer, pointer :: MatchList(:) => null()
#	Line 648 \| Line 706 \| contains
706		!! assume things are copacetic, unless they aren't
707		thisStat = 0
708
651	–	electrostaticSummationMethod = thisESM
652	–
709		!! init_FF is called after all of the atom types have been
710		!! defined in atype_module using the new_atype subroutine.
711		!!
#	Line 746 \| Line 802 \| contains
802		real( kind = DP ) :: rVal
803		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
804		real(kind=dp) :: rfpot, mu_i, virial
805	+	real(kind=dp):: rCut
806		integer :: me_i, me_j, n_in_i, n_in_j
807		logical :: is_dp_i
808		integer :: neighborListSize
#	Line 819 \| Line 876 \| contains
876		! (but only on the first time through):
877		if (loop .eq. loopStart) then
878		#ifdef IS_MPI
879	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
879	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
880		update_nlist)
881		#else
882	<	call checkNeighborList(nGroups, q_group, listSkin, &
882	>	call checkNeighborList(nGroups, q_group, skinThickness, &
883		update_nlist)
884		#endif
885		endif
#	Line 902 \| Line 959 \| contains
959
960		list(nlist) = j
961		endif
962	+
963	+
964
965		if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
966
967	+	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
968		if (loop .eq. PAIR_LOOP) then
969		vij = 0.0d0
970		fij(1:3) = 0.0d0
971		endif
972
973	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
974	<	in_switching_region)
973	>	call get_switch(rgrpsq, sw, dswdr, rgrp, &
974	>	group_switch, in_switching_region)
975
976		n_in_j = groupStartCol(j+1) - groupStartCol(j)
977
#	Line 941 \| Line 1001 \| contains
1001		if (loop .eq. PREPAIR_LOOP) then
1002		#ifdef IS_MPI
1003		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1004	<	rgrpsq, d_grp, do_pot, do_stress, &
1004	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1005		eFrame, A, f, t, pot_local)
1006		#else
1007		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1008	<	rgrpsq, d_grp, do_pot, do_stress, &
1008	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1009		eFrame, A, f, t, pot)
1010		#endif
1011		else
1012		#ifdef IS_MPI
1013		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1014		do_pot, eFrame, A, f, t, pot_local, vpair, &
1015	<	fpair, d_grp, rgrp)
1015	>	fpair, d_grp, rgrp, rCut)
1016		#else
1017		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1018		do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1019	<	d_grp, rgrp)
1019	>	d_grp, rgrp, rCut)
1020		#endif
1021		vij = vij + vpair
1022		fij(1:3) = fij(1:3) + fpair(1:3)
#	Line 1164 \| Line 1224 \| contains
1224		end subroutine do_force_loop
1225
1226		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1227	<	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp)
1227	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1228
1229		real( kind = dp ) :: vpair, sw
1230		real( kind = dp ), dimension(LR_POT_TYPES) :: pot
#	Line 1181 \| Line 1241 \| contains
1241		real ( kind = dp ), intent(inout) :: r_grp
1242		real ( kind = dp ), intent(inout) :: d(3)
1243		real ( kind = dp ), intent(inout) :: d_grp(3)
1244	+	real ( kind = dp ), intent(inout) :: rCut
1245		real ( kind = dp ) :: r
1246		integer :: me_i, me_j
1247
#	Line 1201 \| Line 1262 \| contains
1262		iHash = InteractionHash(me_i, me_j)
1263
1264		if ( iand(iHash, LJ_PAIR).ne.0 ) then
1265	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1265	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1266		pot(VDW_POT), f, do_pot)
1267		endif
1268
1269		if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1270	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1270	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1271		pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1272		endif
1273
#	Line 1226 \| Line 1287 \| contains
1287		endif
1288
1289		if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1290	<	call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1290	>	call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1291		pot(VDW_POT), A, f, t, do_pot)
1292		endif
1293
#	Line 1244 \| Line 1305 \| contains
1305		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1306		pot(VDW_POT), A, f, t, do_pot)
1307		endif
1308	+
1309	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1310	+	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1311	+	pot(METALLIC_POT), f, do_pot)
1312	+	endif
1313	+
1314	+
1315
1316		end subroutine do_pair
1317
1318	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1318	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1319		do_pot, do_stress, eFrame, A, f, t, pot)
1320
1321		real( kind = dp ) :: sw
#	Line 1259 \| Line 1327 \| contains
1327
1328		logical, intent(inout) :: do_pot, do_stress
1329		integer, intent(in) :: i, j
1330	<	real ( kind = dp ), intent(inout) :: rijsq, rcijsq
1330	>	real ( kind = dp ), intent(inout) :: rijsq, rcijsq, rCut
1331		real ( kind = dp ) :: r, rc
1332		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1333
#	Line 1278 \| Line 1346 \| contains
1346		iHash = InteractionHash(me_i, me_j)
1347
1348		if ( iand(iHash, EAM_PAIR).ne.0 ) then
1349	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1349	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1350	>	endif
1351	>
1352	>	if ( iand(iHash, SC_PAIR).ne.0 ) then
1353	>	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1354		endif
1355
1356		end subroutine do_prepair
#	Line 1291 \| Line 1363 \| contains
1363		if (FF_uses_EAM .and. SIM_uses_EAM) then
1364		call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1365		endif
1366	+	if (FF_uses_SC .and. SIM_uses_SC) then
1367	+	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1368	+	endif
1369
1370
1371		end subroutine do_preforce
#	Line 1474 \| Line 1549 \| contains
1549
1550		function FF_RequiresPrepairCalc() result(doesit)
1551		logical :: doesit
1552	<	doesit = FF_uses_EAM
1552	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1553	>	.or. FF_uses_MEAM
1554		end function FF_RequiresPrepairCalc
1555
1556		#ifdef PROFILE

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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents): Revision 2411 by chrisfen, Wed Nov 2 21:01:21 2005 UTC vs. Revision 2532 by tim, Fri Dec 30 21:25:56 2005 UTC

Diff Legend

Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2411 by chrisfen, Wed Nov 2 21:01:21 2005 UTC vs.
Revision 2532 by tim, Fri Dec 30 21:25:56 2005 UTC