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

Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2309 by chrisfen, Sun Sep 18 20:45:38 2005 UTC vs.
Revision 2361 by gezelter, Wed Oct 12 21:00:50 2005 UTC

#	Line 45 \| Line 45
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.46 2005-09-18 20:45:38 chrisfen Exp $, $Date: 2005-09-18 20:45:38 $, $Name: not supported by cvs2svn $, $Revision: 1.46 $
48	>	!! @version $Id: doForces.F90,v 1.57 2005-10-12 21:00:45 gezelter Exp $, $Date: 2005-10-12 21:00:45 $, $Name: not supported by cvs2svn $, $Revision: 1.57 $
49
50
51		module doForces
#	Line 75 \| Line 75 \| module doForces
75		#include "UseTheForce/fSwitchingFunction.h"
76		#include "UseTheForce/fCutoffPolicy.h"
77		#include "UseTheForce/DarkSide/fInteractionMap.h"
78	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
79
80
81		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
#	Line 85 \| Line 86 \| module doForces
86		logical, save :: haveSaneForceField = .false.
87		logical, save :: haveInteractionHash = .false.
88		logical, save :: haveGtypeCutoffMap = .false.
89	+	logical, save :: haveDefaultCutoffs = .false.
90		logical, save :: haveRlist = .false.
91
92		logical, save :: FF_uses_DirectionalAtoms
#	Line 122 \| Line 124 \| module doForces
124		! Bit hash to determine pair-pair interactions.
125		integer, dimension(:,:), allocatable :: InteractionHash
126		real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
127	<	real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
128	<	integer, dimension(:), allocatable :: groupToGtype
129	<	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
127	>	real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow
128	>	real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol
129	>
130	>	integer, dimension(:), allocatable, target :: groupToGtypeRow
131	>	integer, dimension(:), pointer :: groupToGtypeCol => null()
132	>
133	>	real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow
134	>	real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol
135		type ::gtypeCutoffs
136		real(kind=dp) :: rcut
137		real(kind=dp) :: rcutsq
#	Line 134 \| Line 141 \| module doForces
141
142		integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
143		real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
144	+	real(kind=dp),save :: listSkin
145
146		contains
147
#	Line 177 \| Line 185 \| contains
185
186		if (.not. allocated(InteractionHash)) then
187		allocate(InteractionHash(nAtypes,nAtypes))
188	+	else
189	+	deallocate(InteractionHash)
190	+	allocate(InteractionHash(nAtypes,nAtypes))
191		endif
192
193		if (.not. allocated(atypeMaxCutoff)) then
194		allocate(atypeMaxCutoff(nAtypes))
195	+	else
196	+	deallocate(atypeMaxCutoff)
197	+	allocate(atypeMaxCutoff(nAtypes))
198		endif
199
200		do i = 1, nAtypes
#	Line 257 \| Line 271 \| contains
271		logical :: GtypeFound
272
273		integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend
274	<	integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes
274	>	integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j
275		integer :: nGroupsInRow
276	<	real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin
276	>	integer :: nGroupsInCol
277	>	integer :: nGroupTypesRow,nGroupTypesCol
278	>	real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin
279		real(kind=dp) :: biggestAtypeCutoff
280
281		stat = 0
#	Line 273 \| Line 289 \| contains
289		endif
290		#ifdef IS_MPI
291		nGroupsInRow = getNgroupsInRow(plan_group_row)
292	+	nGroupsInCol = getNgroupsInCol(plan_group_col)
293		#endif
294		nAtypes = getSize(atypes)
295		! Set all of the initial cutoffs to zero.
#	Line 288 \| Line 305 \| contains
305		call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
306
307
308	<	if (i_is_LJ) then
309	<	thisRcut = getSigma(i) * 2.5_dp
310	<	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
311	<	endif
312	<	if (i_is_Elect) then
313	<	thisRcut = defaultRcut
314	<	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
315	<	endif
316	<	if (i_is_Sticky) then
317	<	thisRcut = getStickyCut(i)
318	<	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
319	<	endif
320	<	if (i_is_StickyP) then
321	<	thisRcut = getStickyPowerCut(i)
322	<	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
308	>	if (haveDefaultCutoffs) then
309	>	atypeMaxCutoff(i) = defaultRcut
310	>	else
311	>	if (i_is_LJ) then
312	>	thisRcut = getSigma(i) * 2.5_dp
313	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
314	>	endif
315	>	if (i_is_Elect) then
316	>	thisRcut = defaultRcut
317	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
318	>	endif
319	>	if (i_is_Sticky) then
320	>	thisRcut = getStickyCut(i)
321	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
322	>	endif
323	>	if (i_is_StickyP) then
324	>	thisRcut = getStickyPowerCut(i)
325	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
326	>	endif
327	>	if (i_is_GB) then
328	>	thisRcut = getGayBerneCut(i)
329	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
330	>	endif
331	>	if (i_is_EAM) then
332	>	thisRcut = getEAMCut(i)
333	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
334	>	endif
335	>	if (i_is_Shape) then
336	>	thisRcut = getShapeCut(i)
337	>	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
338	>	endif
339		endif
340	<	if (i_is_GB) then
308	<	thisRcut = getGayBerneCut(i)
309	<	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
310	<	endif
311	<	if (i_is_EAM) then
312	<	thisRcut = getEAMCut(i)
313	<	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
314	<	endif
315	<	if (i_is_Shape) then
316	<	thisRcut = getShapeCut(i)
317	<	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
318	<	endif
340	>
341
342		if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
343		biggestAtypeCutoff = atypeMaxCutoff(i)
344		endif
345	+
346		endif
347		enddo
348
349	<	nGroupTypes = 0
349	>
350
351		istart = 1
352	+	jstart = 1
353		#ifdef IS_MPI
354		iend = nGroupsInRow
355	+	jend = nGroupsInCol
356		#else
357		iend = nGroups
358	+	jend = nGroups
359		#endif
360
361		!! allocate the groupToGtype and gtypeMaxCutoff here.
362	<	if(.not.allocated(groupToGtype)) then
363	<	allocate(groupToGtype(iend))
364	<	allocate(groupMaxCutoff(iend))
365	<	allocate(gtypeMaxCutoff(iend))
366	<	groupMaxCutoff = 0.0_dp
367	<	gtypeMaxCutoff = 0.0_dp
362	>	if(.not.allocated(groupToGtypeRow)) then
363	>	! allocate(groupToGtype(iend))
364	>	allocate(groupToGtypeRow(iend))
365	>	else
366	>	deallocate(groupToGtypeRow)
367	>	allocate(groupToGtypeRow(iend))
368		endif
369	+	if(.not.allocated(groupMaxCutoffRow)) then
370	+	allocate(groupMaxCutoffRow(iend))
371	+	else
372	+	deallocate(groupMaxCutoffRow)
373	+	allocate(groupMaxCutoffRow(iend))
374	+	end if
375	+
376	+	if(.not.allocated(gtypeMaxCutoffRow)) then
377	+	allocate(gtypeMaxCutoffRow(iend))
378	+	else
379	+	deallocate(gtypeMaxCutoffRow)
380	+	allocate(gtypeMaxCutoffRow(iend))
381	+	endif
382	+
383	+
384	+	#ifdef IS_MPI
385	+	! We only allocate new storage if we are in MPI because Ncol /= Nrow
386	+	if(.not.associated(groupToGtypeCol)) then
387	+	allocate(groupToGtypeCol(jend))
388	+	else
389	+	deallocate(groupToGtypeCol)
390	+	allocate(groupToGtypeCol(jend))
391	+	end if
392	+
393	+	if(.not.associated(groupToGtypeCol)) then
394	+	allocate(groupToGtypeCol(jend))
395	+	else
396	+	deallocate(groupToGtypeCol)
397	+	allocate(groupToGtypeCol(jend))
398	+	end if
399	+	if(.not.associated(gtypeMaxCutoffCol)) then
400	+	allocate(gtypeMaxCutoffCol(jend))
401	+	else
402	+	deallocate(gtypeMaxCutoffCol)
403	+	allocate(gtypeMaxCutoffCol(jend))
404	+	end if
405	+
406	+	groupMaxCutoffCol = 0.0_dp
407	+	gtypeMaxCutoffCol = 0.0_dp
408	+
409	+	#endif
410	+	groupMaxCutoffRow = 0.0_dp
411	+	gtypeMaxCutoffRow = 0.0_dp
412	+
413	+
414		!! first we do a single loop over the cutoff groups to find the
415		!! largest cutoff for any atypes present in this group. We also
416		!! create gtypes at this point.
417
418		tol = 1.0d-6
419	<
419	>	nGroupTypesRow = 0
420	>
421		do i = istart, iend
422		n_in_i = groupStartRow(i+1) - groupStartRow(i)
423	<	groupMaxCutoff(i) = 0.0_dp
423	>	groupMaxCutoffRow(i) = 0.0_dp
424		do ia = groupStartRow(i), groupStartRow(i+1)-1
425		atom1 = groupListRow(ia)
426		#ifdef IS_MPI
#	Line 356 \| Line 428 \| contains
428		#else
429		me_i = atid(atom1)
430		#endif
431	<	if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then
432	<	groupMaxCutoff(i)=atypeMaxCutoff(me_i)
431	>	if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then
432	>	groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
433		endif
434		enddo
435
436	<	if (nGroupTypes.eq.0) then
437	<	nGroupTypes = nGroupTypes + 1
438	<	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
439	<	groupToGtype(i) = nGroupTypes
436	>	if (nGroupTypesRow.eq.0) then
437	>	nGroupTypesRow = nGroupTypesRow + 1
438	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
439	>	groupToGtypeRow(i) = nGroupTypesRow
440		else
441		GtypeFound = .false.
442	<	do g = 1, nGroupTypes
443	<	if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then
444	<	groupToGtype(i) = g
442	>	do g = 1, nGroupTypesRow
443	>	if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then
444	>	groupToGtypeRow(i) = g
445	>	GtypeFound = .true.
446	>	endif
447	>	enddo
448	>	if (.not.GtypeFound) then
449	>	nGroupTypesRow = nGroupTypesRow + 1
450	>	gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
451	>	groupToGtypeRow(i) = nGroupTypesRow
452	>	endif
453	>	endif
454	>	enddo
455	>
456	>	#ifdef IS_MPI
457	>	do j = jstart, jend
458	>	n_in_j = groupStartCol(j+1) - groupStartCol(j)
459	>	groupMaxCutoffCol(j) = 0.0_dp
460	>	do ja = groupStartCol(j), groupStartCol(j+1)-1
461	>	atom1 = groupListCol(ja)
462	>
463	>	me_j = atid_col(atom1)
464	>
465	>	if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then
466	>	groupMaxCutoffCol(j)=atypeMaxCutoff(me_j)
467	>	endif
468	>	enddo
469	>
470	>	if (nGroupTypesCol.eq.0) then
471	>	nGroupTypesCol = nGroupTypesCol + 1
472	>	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
473	>	groupToGtypeCol(j) = nGroupTypesCol
474	>	else
475	>	GtypeFound = .false.
476	>	do g = 1, nGroupTypesCol
477	>	if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then
478	>	groupToGtypeCol(j) = g
479		GtypeFound = .true.
480		endif
481		enddo
482		if (.not.GtypeFound) then
483	<	nGroupTypes = nGroupTypes + 1
484	<	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
485	<	groupToGtype(i) = nGroupTypes
483	>	nGroupTypesCol = nGroupTypesCol + 1
484	>	gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j)
485	>	groupToGtypeCol(j) = nGroupTypesCol
486		endif
487		endif
488		enddo
489
490	+	#else
491	+	! Set pointers to information we just found
492	+	nGroupTypesCol = nGroupTypesRow
493	+	groupToGtypeCol => groupToGtypeRow
494	+	gtypeMaxCutoffCol => gtypeMaxCutoffRow
495	+	groupMaxCutoffCol => groupMaxCutoffRow
496	+	#endif
497	+
498	+
499	+
500	+
501	+
502		!! allocate the gtypeCutoffMap here.
503	<	allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes))
503	>	allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
504		!! then we do a double loop over all the group TYPES to find the cutoff
505		!! map between groups of two types
506	<
507	<	do i = 1, nGroupTypes
508	<	do j = 1, nGroupTypes
506	>	tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
507	>
508	>	do i = 1, nGroupTypesRow
509	>	do j = 1, nGroupTypesCol
510
511		select case(cutoffPolicy)
512		case(TRADITIONAL_CUTOFF_POLICY)
513	<	thisRcut = maxval(gtypeMaxCutoff)
513	>	thisRcut = tradRcut
514		case(MIX_CUTOFF_POLICY)
515	<	thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j))
515	>	thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j))
516		case(MAX_CUTOFF_POLICY)
517	<	thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j))
517	>	thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j))
518		case default
519		call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
520		return
#	Line 403 \| Line 522 \| contains
522		gtypeCutoffMap(i,j)%rcut = thisRcut
523		gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
524		skin = defaultRlist - defaultRcut
525	+	listSkin = skin ! set neighbor list skin thickness
526		gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
527
528	+	! sanity check
529	+
530	+	if (haveDefaultCutoffs) then
531	+	if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
532	+	call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
533	+	endif
534	+	endif
535		enddo
536		enddo
537	+	if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
538	+	if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
539	+	if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
540	+	#ifdef IS_MPI
541	+	if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol)
542	+	if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol)
543	+	#endif
544	+	groupMaxCutoffCol => null()
545	+	gtypeMaxCutoffCol => null()
546
547		haveGtypeCutoffMap = .true.
548		end subroutine createGtypeCutoffMap
#	Line 419 \| Line 555 \| contains
555		defaultRsw = defRsw
556		defaultRlist = defRlist
557		cutoffPolicy = cutPolicy
558	+
559	+	haveDefaultCutoffs = .true.
560		end subroutine setDefaultCutoffs
561
562		subroutine setCutoffPolicy(cutPolicy)
#	Line 504 \| Line 642 \| contains
642		subroutine init_FF(thisESM, thisStat)
643
644		integer, intent(in) :: thisESM
507	–	real(kind=dp), intent(in) :: dampingAlpha
645		integer, intent(out) :: thisStat
646		integer :: my_status, nMatches
647		integer, pointer :: MatchList(:) => null()
#	Line 547 \| Line 684 \| contains
684		!! check to make sure the reaction field setting makes sense
685
686		if (FF_uses_Dipoles) then
687	<	if (electrostaticSummationMethod == 3) then
687	>	if (electrostaticSummationMethod == REACTION_FIELD) then
688		dielect = getDielect()
689		call initialize_rf(dielect)
690		endif
691		else
692	<	if (electrostaticSummationMethod == 3) then
692	>	if (electrostaticSummationMethod == REACTION_FIELD) then
693		write(default_error,*) 'Using Reaction Field with no dipoles? Huh?'
694		thisStat = -1
695		haveSaneForceField = .false.
#	Line 612 \| Line 749 \| contains
749
750		!! Stress Tensor
751		real( kind = dp), dimension(9) :: tau
752	<	real ( kind = dp ) :: pot
752	>	real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
753		logical ( kind = 2) :: do_pot_c, do_stress_c
754		logical :: do_pot
755		logical :: do_stress
756		logical :: in_switching_region
757		#ifdef IS_MPI
758	<	real( kind = DP ) :: pot_local
758	>	real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
759		integer :: nAtomsInRow
760		integer :: nAtomsInCol
761		integer :: nprocs
#	Line 643 \| Line 780 \| contains
780		integer :: propPack_i, propPack_j
781		integer :: loopStart, loopEnd, loop
782		integer :: iHash
783	<	real(kind=dp) :: listSkin = 1.0
783	>
784
785		!! initialize local variables
786
#	Line 768 \| Line 905 \| contains
905		me_j = atid(j)
906		call get_interatomic_vector(q_group(:,i), &
907		q_group(:,j), d_grp, rgrpsq)
908	<	#endif
908	>	#endif
909
910	<	if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then
910	>	if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then
911		if (update_nlist) then
912		nlist = nlist + 1
913
#	Line 891 \| Line 1028 \| contains
1028		endif
1029		end if
1030		enddo
1031	+
1032		enddo outer
1033
1034		if (update_nlist) then
#	Line 950 \| Line 1088 \| contains
1088
1089		if (do_pot) then
1090		! scatter/gather pot_row into the members of my column
1091	<	call scatter(pot_Row, pot_Temp, plan_atom_row)
1092	<
1091	>	do i = 1,LR_POT_TYPES
1092	>	call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1093	>	end do
1094		! scatter/gather pot_local into all other procs
1095		! add resultant to get total pot
1096		do i = 1, nlocal
1097	<	pot_local = pot_local + pot_Temp(i)
1097	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1098	>	+ pot_Temp(1:LR_POT_TYPES,i)
1099		enddo
1100
1101		pot_Temp = 0.0_DP
1102	<
1103	<	call scatter(pot_Col, pot_Temp, plan_atom_col)
1102	>	do i = 1,LR_POT_TYPES
1103	>	call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1104	>	end do
1105		do i = 1, nlocal
1106	<	pot_local = pot_local + pot_Temp(i)
1106	>	pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1107	>	+ pot_Temp(1:LR_POT_TYPES,i)
1108		enddo
1109
1110		endif
#	Line 970 \| Line 1112 \| contains
1112
1113		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1114
1115	<	if (electrostaticSummationMethod == 3) then
1115	>	if (electrostaticSummationMethod == REACTION_FIELD) then
1116
1117		#ifdef IS_MPI
1118		call scatter(rf_Row,rf,plan_atom_row_3d)
#	Line 1001 \| Line 1143 \| contains
1143		!! potential and torques:
1144		call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1145		#ifdef IS_MPI
1146	<	pot_local = pot_local + rfpot
1146	>	pot_local(ELECTROSTATIC_POT) = pot_local(ELECTROSTATIC_POT) + rfpot
1147		#else
1148	<	pot = pot + rfpot
1148	>	pot(ELECTROSTATIC_POT) = pot(ELECTROSTATIC_POT) + rfpot
1149
1150		#endif
1151		endif
#	Line 1015 \| Line 1157 \| contains
1157		#ifdef IS_MPI
1158
1159		if (do_pot) then
1160	<	pot = pot + pot_local
1160	>	pot(1:LR_POT_TYPES) = pot(1:LR_POT_TYPES) &
1161	>	+ pot_local(1:LR_POT_TYPES)
1162		!! we assume the c code will do the allreduce to get the total potential
1163		!! we could do it right here if we needed to...
1164		endif
#	Line 1041 \| Line 1184 \| contains
1184		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1185		eFrame, A, f, t, pot, vpair, fpair)
1186
1187	<	real( kind = dp ) :: pot, vpair, sw
1187	>	real( kind = dp ) :: vpair, sw
1188	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1189		real( kind = dp ), dimension(3) :: fpair
1190		real( kind = dp ), dimension(nLocal) :: mfact
1191		real( kind = dp ), dimension(9,nLocal) :: eFrame
#	Line 1073 \| Line 1217 \| contains
1217		iHash = InteractionHash(me_i, me_j)
1218
1219		if ( iand(iHash, LJ_PAIR).ne.0 ) then
1220	<	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1220	>	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1221	>	pot(VDW_POT), f, do_pot)
1222		endif
1223
1224		if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1225		call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1226	<	pot, eFrame, f, t, do_pot)
1226	>	pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1227
1228	<	if (electrostaticSummationMethod == 3) then
1228	>	if (electrostaticSummationMethod == REACTION_FIELD) then
1229
1230		! CHECK ME (RF needs to know about all electrostatic types)
1231		call accumulate_rf(i, j, r, eFrame, sw)
#	Line 1091 \| Line 1236 \| contains
1236
1237		if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1238		call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1239	<	pot, A, f, t, do_pot)
1239	>	pot(HB_POT), A, f, t, do_pot)
1240		endif
1241
1242		if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1243		call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1244	<	pot, A, f, t, do_pot)
1244	>	pot(HB_POT), A, f, t, do_pot)
1245		endif
1246
1247		if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1248		call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1249	<	pot, A, f, t, do_pot)
1249	>	pot(VDW_POT), A, f, t, do_pot)
1250		endif
1251
1252		if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1253		! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1254	<	! pot, A, f, t, do_pot)
1254	>	! pot(VDW_POT), A, f, t, do_pot)
1255		endif
1256
1257		if ( iand(iHash, EAM_PAIR).ne.0 ) then
1258	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1259	<	do_pot)
1258	>	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1259	>	pot(METALLIC_POT), f, do_pot)
1260		endif
1261
1262		if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1263		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1264	<	pot, A, f, t, do_pot)
1264	>	pot(VDW_POT), A, f, t, do_pot)
1265		endif
1266
1267		if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1268		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1269	<	pot, A, f, t, do_pot)
1269	>	pot(VDW_POT), A, f, t, do_pot)
1270		endif
1271
1272		end subroutine do_pair
#	Line 1129 \| Line 1274 \| contains
1274		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1275		do_pot, do_stress, eFrame, A, f, t, pot)
1276
1277	<	real( kind = dp ) :: pot, sw
1277	>	real( kind = dp ) :: sw
1278	>	real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1279		real( kind = dp ), dimension(9,nLocal) :: eFrame
1280		real (kind=dp), dimension(9,nLocal) :: A
1281		real (kind=dp), dimension(3,nLocal) :: f
#	Line 1164 \| Line 1310 \| contains
1310
1311		subroutine do_preforce(nlocal,pot)
1312		integer :: nlocal
1313	<	real( kind = dp ) :: pot
1313	>	real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1314
1315		if (FF_uses_EAM .and. SIM_uses_EAM) then
1316	<	call calc_EAM_preforce_Frho(nlocal,pot)
1316	>	call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1317		endif
1318
1319
#	Line 1362 \| Line 1508 \| contains
1508
1509		function FF_RequiresPostpairCalc() result(doesit)
1510		logical :: doesit
1511	<	if (electrostaticSummationMethod == 3) doesit = .true.
1511	>	if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true.
1512		end function FF_RequiresPostpairCalc
1513
1514		#ifdef PROFILE

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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents): Revision 2309 by chrisfen, Sun Sep 18 20:45:38 2005 UTC vs. Revision 2361 by gezelter, Wed Oct 12 21:00:50 2005 UTC

Diff Legend

Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2309 by chrisfen, Sun Sep 18 20:45:38 2005 UTC vs.
Revision 2361 by gezelter, Wed Oct 12 21:00:50 2005 UTC