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

Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2402 by chrisfen, Tue Nov 1 19:09:30 2005 UTC vs.
Revision 2717 by gezelter, Mon Apr 17 21:49:12 2006 UTC

#	Line 45 \| Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.64 2005-11-01 19:09:23 chrisfen Exp $, $Date: 2005-11-01 19:09:23 $, $Name: not supported by cvs2svn $, $Revision: 1.64 $
48	>	!! @version $Id: doForces.F90,v 1.78 2006-04-17 21:49:12 gezelter Exp $, $Date: 2006-04-17 21:49:12 $, $Name: not supported by cvs2svn $, $Revision: 1.78 $
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	+	use interpolation
68		#ifdef IS_MPI
69		use mpiSimulation
70		#endif
#	Line 86 \| Line 88 \| module doForces
88		logical, save :: haveInteractionHash = .false.
89		logical, save :: haveGtypeCutoffMap = .false.
90		logical, save :: haveDefaultCutoffs = .false.
91	<	logical, save :: haveRlist = .false.
91	>	logical, save :: haveSkinThickness = .false.
92	>	logical, save :: haveElectrostaticSummationMethod = .false.
93	>	logical, save :: haveCutoffPolicy = .false.
94	>	logical, save :: VisitCutoffsAfterComputing = .false.
95
96		logical, save :: FF_uses_DirectionalAtoms
97		logical, save :: FF_uses_Dipoles
98		logical, save :: FF_uses_GayBerne
99		logical, save :: FF_uses_EAM
100	+	logical, save :: FF_uses_SC
101	+	logical, save :: FF_uses_MEAM
102	+
103
104		logical, save :: SIM_uses_DirectionalAtoms
105		logical, save :: SIM_uses_EAM
106	+	logical, save :: SIM_uses_SC
107	+	logical, save :: SIM_uses_MEAM
108		logical, save :: SIM_requires_postpair_calc
109		logical, save :: SIM_requires_prepair_calc
110		logical, save :: SIM_uses_PBC
111
112		integer, save :: electrostaticSummationMethod
113	+	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
114
115	+	real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut
116	+	real(kind=dp), save :: skinThickness
117	+	logical, save :: defaultDoShift
118	+
119		public :: init_FF
120	<	public :: setDefaultCutoffs
120	>	public :: setCutoffs
121	>	public :: cWasLame
122	>	public :: setElectrostaticMethod
123	>	public :: setCutoffPolicy
124	>	public :: setSkinThickness
125		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
126
127		#ifdef PROFILE
128		public :: getforcetime
#	Line 138 \| Line 150 \| module doForces
150		end type gtypeCutoffs
151		type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
152
141	–	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
142	–	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
143	–	real(kind=dp),save :: listSkin
144	–
153		contains
154
155	<	subroutine createInteractionHash(status)
155	>	subroutine createInteractionHash()
156		integer :: nAtypes
149	–	integer, intent(out) :: status
157		integer :: i
158		integer :: j
159		integer :: iHash
#	Line 158 \| Line 165 \| contains
165		logical :: i_is_GB
166		logical :: i_is_EAM
167		logical :: i_is_Shape
168	+	logical :: i_is_SC
169	+	logical :: i_is_MEAM
170		logical :: j_is_LJ
171		logical :: j_is_Elect
172		logical :: j_is_Sticky
#	Line 165 \| Line 174 \| contains
174		logical :: j_is_GB
175		logical :: j_is_EAM
176		logical :: j_is_Shape
177	+	logical :: j_is_SC
178	+	logical :: j_is_MEAM
179		real(kind=dp) :: myRcut
180
170	–	status = 0
171	–
181		if (.not. associated(atypes)) then
182	<	call handleError("atype", "atypes was not present before call of createInteractionHash!")
174	<	status = -1
182	>	call handleError("doForces", "atypes was not present before call of createInteractionHash!")
183		return
184		endif
185
186		nAtypes = getSize(atypes)
187
188		if (nAtypes == 0) then
189	<	status = -1
189	>	call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
190		return
191		end if
192
#	Line 204 \| Line 212 \| contains
212		call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
213		call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
214		call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
215	+	call getElementProperty(atypes, i, "is_SC", i_is_SC)
216	+	call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
217
218		do j = i, nAtypes
219
#	Line 217 \| Line 227 \| contains
227		call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
228		call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
229		call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
230	+	call getElementProperty(atypes, j, "is_SC", j_is_SC)
231	+	call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
232
233		if (i_is_LJ .and. j_is_LJ) then
234		iHash = ior(iHash, LJ_PAIR)
#	Line 238 \| Line 250 \| contains
250		iHash = ior(iHash, EAM_PAIR)
251		endif
252
253	+	if (i_is_SC .and. j_is_SC) then
254	+	iHash = ior(iHash, SC_PAIR)
255	+	endif
256	+
257		if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
258		if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
259		if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
#	Line 257 \| Line 273 \| contains
273		haveInteractionHash = .true.
274		end subroutine createInteractionHash
275
276	<	subroutine createGtypeCutoffMap(stat)
276	>	subroutine createGtypeCutoffMap()
277
262	–	integer, intent(out), optional :: stat
278		logical :: i_is_LJ
279		logical :: i_is_Elect
280		logical :: i_is_Sticky
#	Line 267 \| Line 282 \| contains
282		logical :: i_is_GB
283		logical :: i_is_EAM
284		logical :: i_is_Shape
285	+	logical :: i_is_SC
286		logical :: GtypeFound
287
288		integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend
#	Line 274 \| Line 290 \| contains
290		integer :: nGroupsInRow
291		integer :: nGroupsInCol
292		integer :: nGroupTypesRow,nGroupTypesCol
293	<	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin
293	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
294		real(kind=dp) :: biggestAtypeCutoff
295
280	–	stat = 0
296		if (.not. haveInteractionHash) then
297	<	call createInteractionHash(myStatus)
283	<	if (myStatus .ne. 0) then
284	<	write(default_error, *) 'createInteractionHash failed in doForces!'
285	<	stat = -1
286	<	return
287	<	endif
297	>	call createInteractionHash()
298		endif
299		#ifdef IS_MPI
300		nGroupsInRow = getNgroupsInRow(plan_group_row)
#	Line 302 \| Line 312 \| contains
312		call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
313		call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
314		call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
315	<
315	>	call getElementProperty(atypes, i, "is_SC", i_is_SC)
316
317		if (haveDefaultCutoffs) then
318		atypeMaxCutoff(i) = defaultRcut
#	Line 335 \| Line 345 \| contains
345		thisRcut = getShapeCut(i)
346		if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
347		endif
348	+	if (i_is_SC) then
349	+	thisRcut = getSCCut(i)
350	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
351	+	endif
352		endif
353	<
340	<
353	>
354		if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
355		biggestAtypeCutoff = atypeMaxCutoff(i)
356		endif
357
358		endif
359		enddo
347	–
348	–
360
361		istart = 1
362		jstart = 1
#	Line 389 \| Line 400 \| contains
400		allocate(groupToGtypeCol(jend))
401		end if
402
403	<	if(.not.associated(groupToGtypeCol)) then
404	<	allocate(groupToGtypeCol(jend))
403	>	if(.not.associated(groupMaxCutoffCol)) then
404	>	allocate(groupMaxCutoffCol(jend))
405		else
406	<	deallocate(groupToGtypeCol)
407	<	allocate(groupToGtypeCol(jend))
406	>	deallocate(groupMaxCutoffCol)
407	>	allocate(groupMaxCutoffCol(jend))
408		end if
409		if(.not.associated(gtypeMaxCutoffCol)) then
410		allocate(gtypeMaxCutoffCol(jend))
#	Line 416 \| Line 427 \| contains
427
428		tol = 1.0d-6
429		nGroupTypesRow = 0
430	<
430	>	nGroupTypesCol = 0
431		do i = istart, iend
432		n_in_i = groupStartRow(i+1) - groupStartRow(i)
433		groupMaxCutoffRow(i) = 0.0_dp
#	Line 431 \| Line 442 \| contains
442		groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
443		endif
444		enddo
434	–
445		if (nGroupTypesRow.eq.0) then
446		nGroupTypesRow = nGroupTypesRow + 1
447		gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
#	Line 494 \| Line 504 \| contains
504		groupMaxCutoffCol => groupMaxCutoffRow
505		#endif
506
497	–
498	–
499	–
500	–
507		!! allocate the gtypeCutoffMap here.
508		allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
509		!! then we do a double loop over all the group TYPES to find the cutoff
510		!! map between groups of two types
511		tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
512
513	<	do i = 1, nGroupTypesRow
513	>	do i = 1, nGroupTypesRow
514		do j = 1, nGroupTypesCol
515
516		select case(cutoffPolicy)
#	Line 519 \| Line 525 \| contains
525		return
526		end select
527		gtypeCutoffMap(i,j)%rcut = thisRcut
528	+
529	+	if (thisRcut.gt.largestRcut) largestRcut = thisRcut
530	+
531		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
532
533	+	if (.not.haveSkinThickness) then
534	+	skinThickness = 1.0_dp
535	+	endif
536	+
537	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
538	+
539		! sanity check
540
541		if (haveDefaultCutoffs) then
#	Line 533 \| Line 545 \| contains
545		endif
546		enddo
547		enddo
548	+
549		if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
550		if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
551		if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
#	Line 546 \| Line 559 \| contains
559		haveGtypeCutoffMap = .true.
560		end subroutine createGtypeCutoffMap
561
562	<	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
550	<	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
551	<	integer, intent(in) :: cutPolicy
562	>	subroutine setCutoffs(defRcut, defRsw)
563
564	+	real(kind=dp),intent(in) :: defRcut, defRsw
565	+	character(len = statusMsgSize) :: errMsg
566	+	integer :: localError
567	+
568		defaultRcut = defRcut
569		defaultRsw = defRsw
570	<	defaultRlist = defRlist
571	<	cutoffPolicy = cutPolicy
570	>
571	>	defaultDoShift = .false.
572	>	if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
573	>
574	>	write(errMsg, *) &
575	>	'cutoffRadius and switchingRadius are set to the same', newline &
576	>	// tab, 'value. OOPSE will use shifted ', newline &
577	>	// tab, 'potentials instead of switching functions.'
578	>
579	>	call handleInfo("setCutoffs", errMsg)
580	>
581	>	defaultDoShift = .true.
582	>
583	>	endif
584
585	+	localError = 0
586	+	call setLJDefaultCutoff( defaultRcut, defaultDoShift )
587	+	call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
588	+	call setCutoffEAM( defaultRcut )
589	+	call setCutoffSC( defaultRcut )
590	+	call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut)
591	+	call setHmatDangerousRcutValue(defaultRcut)
592	+
593		haveDefaultCutoffs = .true.
594	<	end subroutine setDefaultCutoffs
594	>	haveGtypeCutoffMap = .false.
595	>	end subroutine setCutoffs
596
597	+	subroutine cWasLame()
598	+
599	+	VisitCutoffsAfterComputing = .true.
600	+	return
601	+
602	+	end subroutine cWasLame
603	+
604		subroutine setCutoffPolicy(cutPolicy)
605	<
605	>
606		integer, intent(in) :: cutPolicy
607	+
608		cutoffPolicy = cutPolicy
609	<	call createGtypeCutoffMap()
610	<	end subroutine setCutoffPolicy
567	<
609	>	haveCutoffPolicy = .true.
610	>	haveGtypeCutoffMap = .false.
611
612	<	subroutine setSimVariables()
613	<	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
614	<	SIM_uses_EAM = SimUsesEAM()
572	<	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
573	<	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
574	<	SIM_uses_PBC = SimUsesPBC()
612	>	end subroutine setCutoffPolicy
613	>
614	>	subroutine setElectrostaticMethod( thisESM )
615
616	<	haveSIMvariables = .true.
616	>	integer, intent(in) :: thisESM
617
618	<	return
619	<	end subroutine setSimVariables
618	>	electrostaticSummationMethod = thisESM
619	>	haveElectrostaticSummationMethod = .true.
620	>
621	>	end subroutine setElectrostaticMethod
622
623	+	subroutine setSkinThickness( thisSkin )
624	+
625	+	real(kind=dp), intent(in) :: thisSkin
626	+
627	+	skinThickness = thisSkin
628	+	haveSkinThickness = .true.
629	+	haveGtypeCutoffMap = .false.
630	+
631	+	end subroutine setSkinThickness
632	+
633	+	subroutine setSimVariables()
634	+	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
635	+	SIM_uses_EAM = SimUsesEAM()
636	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
637	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
638	+	SIM_uses_PBC = SimUsesPBC()
639	+	SIM_uses_SC = SimUsesSC()
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	+	call setHmatDangerousRcutValue(largestRcut)
665	+	call setLJsplineRmax(largestRcut)
666	+	call setCutoffEAM(largestRcut)
667	+	call setCutoffSC(largestRcut)
668	+	VisitCutoffsAfterComputing = .false.
669	+	endif
670	+
671	+
672		if (.not. haveSIMvariables) then
673		call setSimVariables()
674		endif
#	Line 638 \| Line 702 \| contains
702		end subroutine doReadyCheck
703
704
705	<	subroutine init_FF(thisESM, thisStat)
705	>	subroutine init_FF(thisStat)
706
643	–	integer, intent(in) :: thisESM
707		integer, intent(out) :: thisStat
708		integer :: my_status, nMatches
709		integer, pointer :: MatchList(:) => null()
#	Line 648 \| Line 711 \| contains
711		!! assume things are copacetic, unless they aren't
712		thisStat = 0
713
651	–	electrostaticSummationMethod = thisESM
652	–
714		!! init_FF is called after all of the atom types have been
715		!! defined in atype_module using the new_atype subroutine.
716		!!
#	Line 660 \| Line 721 \| contains
721		FF_uses_Dipoles = .false.
722		FF_uses_GayBerne = .false.
723		FF_uses_EAM = .false.
724	+	FF_uses_SC = .false.
725
726		call getMatchingElementList(atypes, "is_Directional", .true., &
727		nMatches, MatchList)
#	Line 676 \| Line 738 \| contains
738		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
739		if (nMatches .gt. 0) FF_uses_EAM = .true.
740
741	+	call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
742	+	if (nMatches .gt. 0) FF_uses_SC = .true.
743
744	+
745		haveSaneForceField = .true.
746
747		if (FF_uses_EAM) then
#	Line 746 \| Line 811 \| contains
811		real( kind = DP ) :: rVal
812		real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
813		real(kind=dp) :: rfpot, mu_i, virial
814	+	real(kind=dp):: rCut
815		integer :: me_i, me_j, n_in_i, n_in_j
816		logical :: is_dp_i
817		integer :: neighborListSize
#	Line 819 \| Line 885 \| contains
885		! (but only on the first time through):
886		if (loop .eq. loopStart) then
887		#ifdef IS_MPI
888	<	call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
888	>	call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
889		update_nlist)
890		#else
891	<	call checkNeighborList(nGroups, q_group, listSkin, &
891	>	call checkNeighborList(nGroups, q_group, skinThickness, &
892		update_nlist)
893		#endif
894		endif
#	Line 901 \| Line 967 \| contains
967		endif
968
969		list(nlist) = j
904	–	endif
905	–
906	–	if (loop .eq. PAIR_LOOP) then
907	–	vij = 0.0d0
908	–	fij(1:3) = 0.0d0
970		endif
971	+
972
973	<	call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
974	<	in_switching_region)
973	>
974	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
975
976	<	n_in_j = groupStartCol(j+1) - groupStartCol(j)
977	<
978	<	do ia = groupStartRow(i), groupStartRow(i+1)-1
979	<
980	<	atom1 = groupListRow(ia)
981	<
982	<	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
983	<
984	<	atom2 = groupListCol(jb)
985	<
986	<	if (skipThisPair(atom1, atom2)) cycle inner
976	>	rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
977	>	if (loop .eq. PAIR_LOOP) then
978	>	vij = 0.0d0
979	>	fij(1) = 0.0_dp
980	>	fij(2) = 0.0_dp
981	>	fij(3) = 0.0_dp
982	>	endif
983	>
984	>	call get_switch(rgrpsq, sw, dswdr, rgrp, &
985	>	group_switch, in_switching_region)
986	>
987	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
988	>
989	>	do ia = groupStartRow(i), groupStartRow(i+1)-1
990
991	<	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
992	<	d_atm(1:3) = d_grp(1:3)
993	<	ratmsq = rgrpsq
994	<	else
991	>	atom1 = groupListRow(ia)
992	>
993	>	inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
994	>
995	>	atom2 = groupListCol(jb)
996	>
997	>	if (skipThisPair(atom1, atom2)) cycle inner
998	>
999	>	if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
1000	>	d_atm(1) = d_grp(1)
1001	>	d_atm(2) = d_grp(2)
1002	>	d_atm(3) = d_grp(3)
1003	>	ratmsq = rgrpsq
1004	>	else
1005		#ifdef IS_MPI
1006	<	call get_interatomic_vector(q_Row(:,atom1), &
1007	<	q_Col(:,atom2), d_atm, ratmsq)
1006	>	call get_interatomic_vector(q_Row(:,atom1), &
1007	>	q_Col(:,atom2), d_atm, ratmsq)
1008		#else
1009	<	call get_interatomic_vector(q(:,atom1), &
1010	<	q(:,atom2), d_atm, ratmsq)
1009	>	call get_interatomic_vector(q(:,atom1), &
1010	>	q(:,atom2), d_atm, ratmsq)
1011		#endif
1012	<	endif
1013	<
1014	<	if (loop .eq. PREPAIR_LOOP) then
1012	>	endif
1013	>
1014	>	if (loop .eq. PREPAIR_LOOP) then
1015		#ifdef IS_MPI
1016	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1017	<	rgrpsq, d_grp, do_pot, do_stress, &
1018	<	eFrame, A, f, t, pot_local)
1016	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1017	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1018	>	eFrame, A, f, t, pot_local)
1019		#else
1020	<	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1021	<	rgrpsq, d_grp, do_pot, do_stress, &
1022	<	eFrame, A, f, t, pot)
1020	>	call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1021	>	rgrpsq, d_grp, rCut, do_pot, do_stress, &
1022	>	eFrame, A, f, t, pot)
1023		#endif
1024	<	else
1024	>	else
1025		#ifdef IS_MPI
1026	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1027	<	do_pot, eFrame, A, f, t, pot_local, vpair, &
1028	<	fpair, d_grp, rgrp)
1026	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1027	>	do_pot, eFrame, A, f, t, pot_local, vpair, &
1028	>	fpair, d_grp, rgrp, rCut)
1029		#else
1030	<	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1031	<	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1032	<	d_grp, rgrp)
1030	>	call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1031	>	do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1032	>	d_grp, rgrp, rCut)
1033		#endif
1034	+	vij = vij + vpair
1035	+	fij(1) = fij(1) + fpair(1)
1036	+	fij(2) = fij(2) + fpair(2)
1037	+	fij(3) = fij(3) + fpair(3)
1038	+	endif
1039	+	enddo inner
1040	+	enddo
1041
1042	<	vij = vij + vpair
1043	<	fij(1:3) = fij(1:3) + fpair(1:3)
1044	<	endif
1045	<	enddo inner
1046	<	enddo
1047	<
1048	<	if (loop .eq. PAIR_LOOP) then
1049	<	if (in_switching_region) then
1050	<	swderiv = vij*dswdr/rgrp
1051	<	fij(1) = fij(1) + swderiv*d_grp(1)
970	<	fij(2) = fij(2) + swderiv*d_grp(2)
971	<	fij(3) = fij(3) + swderiv*d_grp(3)
972	<
973	<	do ia=groupStartRow(i), groupStartRow(i+1)-1
974	<	atom1=groupListRow(ia)
975	<	mf = mfactRow(atom1)
1042	>	if (loop .eq. PAIR_LOOP) then
1043	>	if (in_switching_region) then
1044	>	swderiv = vij*dswdr/rgrp
1045	>	fij(1) = fij(1) + swderiv*d_grp(1)
1046	>	fij(2) = fij(2) + swderiv*d_grp(2)
1047	>	fij(3) = fij(3) + swderiv*d_grp(3)
1048	>
1049	>	do ia=groupStartRow(i), groupStartRow(i+1)-1
1050	>	atom1=groupListRow(ia)
1051	>	mf = mfactRow(atom1)
1052		#ifdef IS_MPI
1053	<	f_Row(1,atom1) = f_Row(1,atom1) + swderivd_grp(1)mf
1054	<	f_Row(2,atom1) = f_Row(2,atom1) + swderivd_grp(2)mf
1055	<	f_Row(3,atom1) = f_Row(3,atom1) + swderivd_grp(3)mf
1053	>	f_Row(1,atom1) = f_Row(1,atom1) + swderivd_grp(1)mf
1054	>	f_Row(2,atom1) = f_Row(2,atom1) + swderivd_grp(2)mf
1055	>	f_Row(3,atom1) = f_Row(3,atom1) + swderivd_grp(3)mf
1056		#else
1057	<	f(1,atom1) = f(1,atom1) + swderivd_grp(1)mf
1058	<	f(2,atom1) = f(2,atom1) + swderivd_grp(2)mf
1059	<	f(3,atom1) = f(3,atom1) + swderivd_grp(3)mf
1060	<	#endif
1061	<	enddo
1062	<
1063	<	do jb=groupStartCol(j), groupStartCol(j+1)-1
1064	<	atom2=groupListCol(jb)
1065	<	mf = mfactCol(atom2)
1057	>	f(1,atom1) = f(1,atom1) + swderivd_grp(1)mf
1058	>	f(2,atom1) = f(2,atom1) + swderivd_grp(2)mf
1059	>	f(3,atom1) = f(3,atom1) + swderivd_grp(3)mf
1060	>	#endif
1061	>	enddo
1062	>
1063	>	do jb=groupStartCol(j), groupStartCol(j+1)-1
1064	>	atom2=groupListCol(jb)
1065	>	mf = mfactCol(atom2)
1066		#ifdef IS_MPI
1067	<	f_Col(1,atom2) = f_Col(1,atom2) - swderivd_grp(1)mf
1068	<	f_Col(2,atom2) = f_Col(2,atom2) - swderivd_grp(2)mf
1069	<	f_Col(3,atom2) = f_Col(3,atom2) - swderivd_grp(3)mf
1067	>	f_Col(1,atom2) = f_Col(1,atom2) - swderivd_grp(1)mf
1068	>	f_Col(2,atom2) = f_Col(2,atom2) - swderivd_grp(2)mf
1069	>	f_Col(3,atom2) = f_Col(3,atom2) - swderivd_grp(3)mf
1070		#else
1071	<	f(1,atom2) = f(1,atom2) - swderivd_grp(1)mf
1072	<	f(2,atom2) = f(2,atom2) - swderivd_grp(2)mf
1073	<	f(3,atom2) = f(3,atom2) - swderivd_grp(3)mf
1071	>	f(1,atom2) = f(1,atom2) - swderivd_grp(1)mf
1072	>	f(2,atom2) = f(2,atom2) - swderivd_grp(2)mf
1073	>	f(3,atom2) = f(3,atom2) - swderivd_grp(3)mf
1074		#endif
1075	<	enddo
1076	<	endif
1075	>	enddo
1076	>	endif
1077
1078	<	if (do_stress) call add_stress_tensor(d_grp, fij)
1078	>	if (do_stress) call add_stress_tensor(d_grp, fij)
1079	>	endif
1080		endif
1081	<	end if
1081	>	endif
1082		enddo
1083	<
1083	>
1084		enddo outer
1085
1086		if (update_nlist) then
#	Line 1108 \| Line 1185 \| contains
1185		endif
1186
1187
1188	<	!!$ if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1188	>	if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1189
1190		! loop over the excludes to accumulate RF stuff we've
1191		! left out of the normal pair loop
#	Line 1132 \| Line 1209 \| contains
1209		#endif
1210		endif
1211		enddo
1212	<	!!$ endif
1212	>	endif
1213		enddo
1214		endif
1215
#	Line 1162 \| Line 1239 \| contains
1239		end subroutine do_force_loop
1240
1241		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1242	<	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp)
1166	<	!!$ subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1167	<	!!$ eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, felec)
1242	>	eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1243
1244		real( kind = dp ) :: vpair, sw
1245		real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1246		real( kind = dp ), dimension(3) :: fpair
1172	–	real( kind = dp ), dimension(3) :: felec
1247		real( kind = dp ), dimension(nLocal) :: mfact
1248		real( kind = dp ), dimension(9,nLocal) :: eFrame
1249		real( kind = dp ), dimension(9,nLocal) :: A
#	Line 1182 \| Line 1256 \| contains
1256		real ( kind = dp ), intent(inout) :: r_grp
1257		real ( kind = dp ), intent(inout) :: d(3)
1258		real ( kind = dp ), intent(inout) :: d_grp(3)
1259	+	real ( kind = dp ), intent(inout) :: rCut
1260		real ( kind = dp ) :: r
1261		integer :: me_i, me_j
1262
#	Line 1202 \| Line 1277 \| contains
1277		iHash = InteractionHash(me_i, me_j)
1278
1279		if ( iand(iHash, LJ_PAIR).ne.0 ) then
1280	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1280	>	call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1281		pot(VDW_POT), f, do_pot)
1282		endif
1283
1284		if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1285	<	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1285	>	call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1286		pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1212	–	!!$ call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1213	–	!!$ pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot, felec)
1287		endif
1288
1289		if ( iand(iHash, STICKY_PAIR).ne.0 ) then
#	Line 1229 \| Line 1302 \| contains
1302		endif
1303
1304		if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1305	<	call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1305	>	call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1306		pot(VDW_POT), A, f, t, do_pot)
1307		endif
1308
#	Line 1247 \| Line 1320 \| contains
1320		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1321		pot(VDW_POT), A, f, t, do_pot)
1322		endif
1323	+
1324	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1325	+	call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1326	+	pot(METALLIC_POT), f, do_pot)
1327	+	endif
1328	+
1329	+
1330
1331		end subroutine do_pair
1332
1333	<	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1333	>	subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1334		do_pot, do_stress, eFrame, A, f, t, pot)
1335
1336		real( kind = dp ) :: sw
#	Line 1262 \| Line 1342 \| contains
1342
1343		logical, intent(inout) :: do_pot, do_stress
1344		integer, intent(in) :: i, j
1345	<	real ( kind = dp ), intent(inout) :: rijsq, rcijsq
1345	>	real ( kind = dp ), intent(inout) :: rijsq, rcijsq, rCut
1346		real ( kind = dp ) :: r, rc
1347		real ( kind = dp ), intent(inout) :: d(3), dc(3)
1348
#	Line 1281 \| Line 1361 \| contains
1361		iHash = InteractionHash(me_i, me_j)
1362
1363		if ( iand(iHash, EAM_PAIR).ne.0 ) then
1364	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1364	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1365		endif
1366	+
1367	+	if ( iand(iHash, SC_PAIR).ne.0 ) then
1368	+	call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1369	+	endif
1370
1371		end subroutine do_prepair
1372
#	Line 1294 \| Line 1378 \| contains
1378		if (FF_uses_EAM .and. SIM_uses_EAM) then
1379		call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1380		endif
1381	+	if (FF_uses_SC .and. SIM_uses_SC) then
1382	+	call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1383	+	endif
1384
1385
1386		end subroutine do_preforce
#	Line 1307 \| Line 1394 \| contains
1394		real( kind = dp ) :: d(3), scaled(3)
1395		integer i
1396
1397	<	d(1:3) = q_j(1:3) - q_i(1:3)
1397	>	d(1) = q_j(1) - q_i(1)
1398	>	d(2) = q_j(2) - q_i(2)
1399	>	d(3) = q_j(3) - q_i(3)
1400
1401		! Wrap back into periodic box if necessary
1402		if ( SIM_uses_PBC ) then
#	Line 1330 \| Line 1419 \| contains
1419		else
1420		! calc the scaled coordinates.
1421
1333	–	do i = 1, 3
1334	–	scaled(i) = d(i) * HmatInv(i,i)
1422
1423	<	! wrap the scaled coordinates
1424	<
1425	<	scaled(i) = scaled(i) - anint(scaled(i))
1423	>	scaled(1) = d(1) * HmatInv(1,1)
1424	>	scaled(2) = d(2) * HmatInv(2,2)
1425	>	scaled(3) = d(3) * HmatInv(3,3)
1426	>
1427	>	! wrap the scaled coordinates
1428	>
1429	>	scaled(1) = scaled(1) - dnint(scaled(1))
1430	>	scaled(2) = scaled(2) - dnint(scaled(2))
1431	>	scaled(3) = scaled(3) - dnint(scaled(3))
1432
1433	<	! calc the wrapped real coordinates from the wrapped scaled
1434	<	! coordinates
1433	>	! calc the wrapped real coordinates from the wrapped scaled
1434	>	! coordinates
1435
1436	<	d(i) = scaled(i)*Hmat(i,i)
1437	<	enddo
1436	>	d(1) = scaled(1)*Hmat(1,1)
1437	>	d(2) = scaled(2)*Hmat(2,2)
1438	>	d(3) = scaled(3)*Hmat(3,3)
1439	>
1440		endif
1441
1442		endif
1443
1444	<	r_sq = dot_product(d,d)
1444	>	r_sq = d(1)d(1) + d(2)d(2) + d(3)*d(3)
1445
1446		end subroutine get_interatomic_vector
1447
#	Line 1384 \| Line 1479 \| contains
1479		call clean_EAM()
1480		endif
1481
1387	–	rf = 0.0_dp
1482		tau_Temp = 0.0_dp
1483		virial_Temp = 0.0_dp
1484		end subroutine zero_work_arrays
#	Line 1478 \| Line 1572 \| contains
1572
1573		function FF_RequiresPrepairCalc() result(doesit)
1574		logical :: doesit
1575	<	doesit = FF_uses_EAM
1575	>	doesit = FF_uses_EAM .or. FF_uses_SC &
1576	>	.or. FF_uses_MEAM
1577		end function FF_RequiresPrepairCalc
1578
1579		#ifdef PROFILE

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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents): Revision 2402 by chrisfen, Tue Nov 1 19:09:30 2005 UTC vs. Revision 2717 by gezelter, Mon Apr 17 21:49:12 2006 UTC

Diff Legend

Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2402 by chrisfen, Tue Nov 1 19:09:30 2005 UTC vs.
Revision 2717 by gezelter, Mon Apr 17 21:49:12 2006 UTC