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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 1628 by gezelter, Thu Oct 21 20:15:31 2004 UTC vs.
Revision 2295 by chrisfen, Thu Sep 15 00:13:15 2005 UTC

#	Line 1 | Line 1
1	+	!!
2	+	!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	+	!!
4	+	!! The University of Notre Dame grants you ("Licensee") a
5	+	!! non-exclusive, royalty free, license to use, modify and
6	+	!! redistribute this software in source and binary code form, provided
7	+	!! that the following conditions are met:
8	+	!!
9	+	!! 1. Acknowledgement of the program authors must be made in any
10	+	!!    publication of scientific results based in part on use of the
11	+	!!    program.  An acceptable form of acknowledgement is citation of
12	+	!!    the article in which the program was described (Matthew
13	+	!!    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	+	!!    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	+	!!    Parallel Simulation Engine for Molecular Dynamics,"
16	+	!!    J. Comput. Chem. 26, pp. 252-271 (2005))
17	+	!!
18	+	!! 2. Redistributions of source code must retain the above copyright
19	+	!!    notice, this list of conditions and the following disclaimer.
20	+	!!
21	+	!! 3. Redistributions in binary form must reproduce the above copyright
22	+	!!    notice, this list of conditions and the following disclaimer in the
23	+	!!    documentation and/or other materials provided with the
24	+	!!    distribution.
25	+	!!
26	+	!! This software is provided "AS IS," without a warranty of any
27	+	!! kind. All express or implied conditions, representations and
28	+	!! warranties, including any implied warranty of merchantability,
29	+	!! fitness for a particular purpose or non-infringement, are hereby
30	+	!! excluded.  The University of Notre Dame and its licensors shall not
31	+	!! be liable for any damages suffered by licensee as a result of
32	+	!! using, modifying or distributing the software or its
33	+	!! derivatives. In no event will the University of Notre Dame or its
34	+	!! licensors be liable for any lost revenue, profit or data, or for
35	+	!! direct, indirect, special, consequential, incidental or punitive
36	+	!! damages, however caused and regardless of the theory of liability,
37	+	!! arising out of the use of or inability to use software, even if the
38	+	!! University of Notre Dame has been advised of the possibility of
39	+	!! such damages.
40	+	!!
41	+
42		!! doForces.F90
43		!! module doForces
44		!! Calculates Long Range forces.
45
46		!! @author Charles F. Vardeman II
47		!! @author Matthew Meineke
48	<	!! @version $Id: doForces.F90,v 1.2 2004-10-21 20:15:22 gezelter Exp $, $Date: 2004-10-21 20:15:22 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $
48	>	!! @version $Id: doForces.F90,v 1.42 2005-09-15 00:13:14 chrisfen Exp $, $Date: 2005-09-15 00:13:14 $, $Name: not supported by cvs2svn $, $Revision: 1.42 $
49
50	+
51		module doForces
52		use force_globals
53		use simulation
#	Line 14 | Line 56 | module doForces
56		use switcheroo
57		use neighborLists
58		use lj
59	<	use sticky_pair
60	<	use dipole_dipole
61	<	use charge_charge
20	<	use reaction_field
59	>	use sticky
60	>	use electrostatic_module
61	>	use reaction_field_module
62		use gb_pair
63	+	use shapes
64		use vector_class
65		use eam
66		use status
#	Line 31 | Line 73 | module doForces
73
74		#define __FORTRAN90
75		#include "UseTheForce/fSwitchingFunction.h"
76	+	#include "UseTheForce/fCutoffPolicy.h"
77	+	#include "UseTheForce/fCoulombicCorrection.h"
78	+	#include "UseTheForce/DarkSide/fInteractionMap.h"
79
80	+
81		INTEGER, PARAMETER:: PREPAIR_LOOP = 1
82		INTEGER, PARAMETER:: PAIR_LOOP    = 2
83
38	–	logical, save :: haveRlist = .false.
84		logical, save :: haveNeighborList = .false.
85		logical, save :: haveSIMvariables = .false.
41	–	logical, save :: havePropertyMap = .false.
86		logical, save :: haveSaneForceField = .false.
87	<	logical, save :: FF_uses_LJ
88	<	logical, save :: FF_uses_sticky
89	<	logical, save :: FF_uses_charges
90	<	logical, save :: FF_uses_dipoles
91	<	logical, save :: FF_uses_RF
92	<	logical, save :: FF_uses_GB
87	>	logical, save :: haveInteractionHash = .false.
88	>	logical, save :: haveGtypeCutoffMap = .false.
89	>	logical, save :: haveRlist = .false.
90	>
91	>	logical, save :: FF_uses_DirectionalAtoms
92	>	logical, save :: FF_uses_Dipoles
93	>	logical, save :: FF_uses_GayBerne
94		logical, save :: FF_uses_EAM
95	<	logical, save :: SIM_uses_LJ
96	<	logical, save :: SIM_uses_sticky
97	<	logical, save :: SIM_uses_charges
53	<	logical, save :: SIM_uses_dipoles
54	<	logical, save :: SIM_uses_RF
55	<	logical, save :: SIM_uses_GB
95	>	logical, save :: FF_uses_RF
96	>
97	>	logical, save :: SIM_uses_DirectionalAtoms
98		logical, save :: SIM_uses_EAM
99	+	logical, save :: SIM_uses_RF
100		logical, save :: SIM_requires_postpair_calc
101		logical, save :: SIM_requires_prepair_calc
59	–	logical, save :: SIM_uses_directional_atoms
102		logical, save :: SIM_uses_PBC
61	–	logical, save :: SIM_uses_molecular_cutoffs
103
104	<	real(kind=dp), save :: rlist, rlistsq
104	>	integer, save :: corrMethod
105
106		public :: init_FF
107	+	public :: setDefaultCutoffs
108		public :: do_force_loop
109	<	public :: setRlistDF
109	>	public :: createInteractionHash
110	>	public :: createGtypeCutoffMap
111	>	public :: getStickyCut
112	>	public :: getStickyPowerCut
113	>	public :: getGayBerneCut
114	>	public :: getEAMCut
115	>	public :: getShapeCut
116
117		#ifdef PROFILE
118		public :: getforcetime
#	Line 72 | Line 120 | module doForces
120		real :: forceTimeInitial, forceTimeFinal
121		integer :: nLoops
122		#endif
123	+
124	+	!! Variables for cutoff mapping and interaction mapping
125	+	! Bit hash to determine pair-pair interactions.
126	+	integer, dimension(:,:), allocatable :: InteractionHash
127	+	real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
128	+	real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
129	+	integer, dimension(:), allocatable :: groupToGtype
130	+	real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
131	+	type ::gtypeCutoffs
132	+	real(kind=dp) :: rcut
133	+	real(kind=dp) :: rcutsq
134	+	real(kind=dp) :: rlistsq
135	+	end type gtypeCutoffs
136	+	type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
137
138	<	type :: Properties
139	<	logical :: is_lj     = .false.
140	<	logical :: is_sticky = .false.
141	<	logical :: is_dp     = .false.
142	<	logical :: is_gb     = .false.
81	<	logical :: is_eam    = .false.
82	<	logical :: is_charge = .false.
83	<	real(kind=DP) :: charge = 0.0_DP
84	<	real(kind=DP) :: dipole_moment = 0.0_DP
85	<	end type Properties
86	<
87	<	type(Properties), dimension(:),allocatable :: PropertyMap
88	<
138	>	integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
139	>	integer, save :: coulombicCorrection = NONE
140	>	real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
141	>	real(kind=dp),save :: rcuti
142	>
143		contains
144
145	<	subroutine setRlistDF( this_rlist )
92	<
93	<	real(kind=dp) :: this_rlist
94	<
95	<	rlist = this_rlist
96	<	rlistsq = rlist * rlist
97	<
98	<	haveRlist = .true.
99	<
100	<	end subroutine setRlistDF
101	<
102	<	subroutine createPropertyMap(status)
145	>	subroutine createInteractionHash(status)
146		integer :: nAtypes
147	<	integer :: status
147	>	integer, intent(out) :: status
148		integer :: i
149	<	logical :: thisProperty
150	<	real (kind=DP) :: thisDPproperty
149	>	integer :: j
150	>	integer :: iHash
151	>	!! Test Types
152	>	logical :: i_is_LJ
153	>	logical :: i_is_Elect
154	>	logical :: i_is_Sticky
155	>	logical :: i_is_StickyP
156	>	logical :: i_is_GB
157	>	logical :: i_is_EAM
158	>	logical :: i_is_Shape
159	>	logical :: j_is_LJ
160	>	logical :: j_is_Elect
161	>	logical :: j_is_Sticky
162	>	logical :: j_is_StickyP
163	>	logical :: j_is_GB
164	>	logical :: j_is_EAM
165	>	logical :: j_is_Shape
166	>	real(kind=dp) :: myRcut
167
168	<	status = 0
168	>	status = 0
169
170	+	if (.not. associated(atypes)) then
171	+	call handleError("atype", "atypes was not present before call of createInteractionHash!")
172	+	status = -1
173	+	return
174	+	endif
175	+
176		nAtypes = getSize(atypes)
177	<
177	>
178		if (nAtypes == 0) then
179		status = -1
180		return
181		end if
182	<
183	<	if (.not. allocated(PropertyMap)) then
184	<	allocate(PropertyMap(nAtypes))
182	>
183	>	if (.not. allocated(InteractionHash)) then
184	>	allocate(InteractionHash(nAtypes,nAtypes))
185		endif
186
187	+	if (.not. allocated(atypeMaxCutoff)) then
188	+	allocate(atypeMaxCutoff(nAtypes))
189	+	endif
190	+
191		do i = 1, nAtypes
192	<	call getElementProperty(atypes, i, "is_LJ", thisProperty)
193	<	PropertyMap(i)%is_LJ = thisProperty
194	<
195	<	call getElementProperty(atypes, i, "is_Charge", thisProperty)
196	<	PropertyMap(i)%is_Charge = thisProperty
197	<
198	<	if (thisProperty) then
130	<	call getElementProperty(atypes, i, "charge", thisDPproperty)
131	<	PropertyMap(i)%charge = thisDPproperty
132	<	endif
133	<
134	<	call getElementProperty(atypes, i, "is_DP", thisProperty)
135	<	PropertyMap(i)%is_DP = thisProperty
192	>	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
193	>	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
194	>	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
195	>	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
196	>	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
197	>	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
198	>	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
199
200	<	if (thisProperty) then
138	<	call getElementProperty(atypes, i, "dipole_moment", thisDPproperty)
139	<	PropertyMap(i)%dipole_moment = thisDPproperty
140	<	endif
200	>	do j = i, nAtypes
201
202	<	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
203	<	PropertyMap(i)%is_Sticky = thisProperty
204	<	call getElementProperty(atypes, i, "is_GB", thisProperty)
205	<	PropertyMap(i)%is_GB = thisProperty
206	<	call getElementProperty(atypes, i, "is_EAM", thisProperty)
207	<	PropertyMap(i)%is_EAM = thisProperty
202	>	iHash = 0
203	>	myRcut = 0.0_dp
204	>
205	>	call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ)
206	>	call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect)
207	>	call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky)
208	>	call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP)
209	>	call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
210	>	call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
211	>	call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
212	>
213	>	if (i_is_LJ .and. j_is_LJ) then
214	>	iHash = ior(iHash, LJ_PAIR)
215	>	endif
216	>
217	>	if (i_is_Elect .and. j_is_Elect) then
218	>	iHash = ior(iHash, ELECTROSTATIC_PAIR)
219	>	endif
220	>
221	>	if (i_is_Sticky .and. j_is_Sticky) then
222	>	iHash = ior(iHash, STICKY_PAIR)
223	>	endif
224	>
225	>	if (i_is_StickyP .and. j_is_StickyP) then
226	>	iHash = ior(iHash, STICKYPOWER_PAIR)
227	>	endif
228	>
229	>	if (i_is_EAM .and. j_is_EAM) then
230	>	iHash = ior(iHash, EAM_PAIR)
231	>	endif
232	>
233	>	if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
234	>	if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
235	>	if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
236	>
237	>	if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR)
238	>	if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ)
239	>	if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
240	>
241	>
242	>	InteractionHash(i,j) = iHash
243	>	InteractionHash(j,i) = iHash
244	>
245	>	end do
246	>
247		end do
248
249	<	havePropertyMap = .true.
249	>	haveInteractionHash = .true.
250	>	end subroutine createInteractionHash
251
252	<	end subroutine createPropertyMap
252	>	subroutine createGtypeCutoffMap(stat)
253
254	+	integer, intent(out), optional :: stat
255	+	logical :: i_is_LJ
256	+	logical :: i_is_Elect
257	+	logical :: i_is_Sticky
258	+	logical :: i_is_StickyP
259	+	logical :: i_is_GB
260	+	logical :: i_is_EAM
261	+	logical :: i_is_Shape
262	+	logical :: GtypeFound
263	+
264	+	integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
265	+	integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes
266	+	integer :: nGroupsInRow
267	+	real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin
268	+	real(kind=dp) :: biggestAtypeCutoff
269	+
270	+	stat = 0
271	+	if (.not. haveInteractionHash) then
272	+	call createInteractionHash(myStatus)
273	+	if (myStatus .ne. 0) then
274	+	write(default_error, *) 'createInteractionHash failed in doForces!'
275	+	stat = -1
276	+	return
277	+	endif
278	+	endif
279	+	#ifdef IS_MPI
280	+	nGroupsInRow = getNgroupsInRow(plan_group_row)
281	+	#endif
282	+	nAtypes = getSize(atypes)
283	+
284	+	do i = 1, nAtypes
285	+	if (SimHasAtype(i)) then
286	+	call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
287	+	call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
288	+	call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
289	+	call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
290	+	call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
291	+	call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
292	+	call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
293	+
294	+	atypeMaxCutoff(i) = 0.0_dp
295	+	if (i_is_LJ) then
296	+	thisRcut = getSigma(i) * 2.5_dp
297	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
298	+	endif
299	+	if (i_is_Elect) then
300	+	thisRcut = defaultRcut
301	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
302	+	endif
303	+	if (i_is_Sticky) then
304	+	thisRcut = getStickyCut(i)
305	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
306	+	endif
307	+	if (i_is_StickyP) then
308	+	thisRcut = getStickyPowerCut(i)
309	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
310	+	endif
311	+	if (i_is_GB) then
312	+	thisRcut = getGayBerneCut(i)
313	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
314	+	endif
315	+	if (i_is_EAM) then
316	+	thisRcut = getEAMCut(i)
317	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
318	+	endif
319	+	if (i_is_Shape) then
320	+	thisRcut = getShapeCut(i)
321	+	if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
322	+	endif
323	+
324	+	if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
325	+	biggestAtypeCutoff = atypeMaxCutoff(i)
326	+	endif
327	+	endif
328	+	enddo
329	+
330	+	nGroupTypes = 0
331	+
332	+	istart = 1
333	+	#ifdef IS_MPI
334	+	iend = nGroupsInRow
335	+	#else
336	+	iend = nGroups
337	+	#endif
338	+
339	+	!! allocate the groupToGtype and gtypeMaxCutoff here.
340	+	if(.not.allocated(groupToGtype)) then
341	+	allocate(groupToGtype(iend))
342	+	allocate(groupMaxCutoff(iend))
343	+	allocate(gtypeMaxCutoff(iend))
344	+	endif
345	+	!! first we do a single loop over the cutoff groups to find the
346	+	!! largest cutoff for any atypes present in this group.  We also
347	+	!! create gtypes at this point.
348	+
349	+	tol = 1.0d-6
350	+
351	+	do i = istart, iend
352	+	n_in_i = groupStartRow(i+1) - groupStartRow(i)
353	+	groupMaxCutoff(i) = 0.0_dp
354	+	do ia = groupStartRow(i), groupStartRow(i+1)-1
355	+	atom1 = groupListRow(ia)
356	+	#ifdef IS_MPI
357	+	me_i = atid_row(atom1)
358	+	#else
359	+	me_i = atid(atom1)
360	+	#endif
361	+	if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then
362	+	groupMaxCutoff(i)=atypeMaxCutoff(me_i)
363	+	endif
364	+	enddo
365	+
366	+	if (nGroupTypes.eq.0) then
367	+	nGroupTypes = nGroupTypes + 1
368	+	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
369	+	groupToGtype(i) = nGroupTypes
370	+	else
371	+	GtypeFound = .false.
372	+	do g = 1, nGroupTypes
373	+	if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then
374	+	groupToGtype(i) = g
375	+	GtypeFound = .true.
376	+	endif
377	+	enddo
378	+	if (.not.GtypeFound) then
379	+	nGroupTypes = nGroupTypes + 1
380	+	gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
381	+	groupToGtype(i) = nGroupTypes
382	+	endif
383	+	endif
384	+	enddo
385	+
386	+	!! allocate the gtypeCutoffMap here.
387	+	allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes))
388	+	!! then we do a double loop over all the group TYPES to find the cutoff
389	+	!! map between groups of two types
390	+
391	+	do i = 1, nGroupTypes
392	+	do j = 1, nGroupTypes
393	+
394	+	select case(cutoffPolicy)
395	+	case(TRADITIONAL_CUTOFF_POLICY)
396	+	thisRcut = maxval(gtypeMaxCutoff)
397	+	case(MIX_CUTOFF_POLICY)
398	+	thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j))
399	+	case(MAX_CUTOFF_POLICY)
400	+	thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j))
401	+	case default
402	+	call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
403	+	return
404	+	end select
405	+	gtypeCutoffMap(i,j)%rcut = thisRcut
406	+	gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
407	+	skin = defaultRlist - defaultRcut
408	+	gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
409	+
410	+	enddo
411	+	enddo
412	+
413	+	haveGtypeCutoffMap = .true.
414	+	end subroutine createGtypeCutoffMap
415	+
416	+	subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
417	+	real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
418	+	integer, intent(in) :: cutPolicy
419	+
420	+	defaultRcut = defRcut
421	+	defaultRsw = defRsw
422	+	defaultRlist = defRlist
423	+	cutoffPolicy = cutPolicy
424	+	rcuti = 1.0_dp / defaultRcut
425	+	end subroutine setDefaultCutoffs
426	+
427	+	subroutine setCutoffPolicy(cutPolicy)
428	+
429	+	integer, intent(in) :: cutPolicy
430	+	cutoffPolicy = cutPolicy
431	+	call createGtypeCutoffMap()
432	+	end subroutine setCutoffPolicy
433	+
434	+
435		subroutine setSimVariables()
436	<	SIM_uses_LJ = SimUsesLJ()
156	<	SIM_uses_sticky = SimUsesSticky()
157	<	SIM_uses_charges = SimUsesCharges()
158	<	SIM_uses_dipoles = SimUsesDipoles()
159	<	SIM_uses_RF = SimUsesRF()
160	<	SIM_uses_GB = SimUsesGB()
436	>	SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
437		SIM_uses_EAM = SimUsesEAM()
438		SIM_requires_postpair_calc = SimRequiresPostpairCalc()
439		SIM_requires_prepair_calc = SimRequiresPrepairCalc()
164	–	SIM_uses_directional_atoms = SimUsesDirectionalAtoms()
440		SIM_uses_PBC = SimUsesPBC()
441	<	!SIM_uses_molecular_cutoffs = SimUsesMolecularCutoffs()
441	>	SIM_uses_RF = SimUsesRF()
442
443		haveSIMvariables = .true.
444
#	Line 176 | Line 451 | contains
451		integer :: myStatus
452
453		error = 0
179	–
180	–	if (.not. havePropertyMap) then
454
455	<	myStatus = 0
455	>	if (.not. haveInteractionHash) then
456	>	myStatus = 0
457	>	call createInteractionHash(myStatus)
458	>	if (myStatus .ne. 0) then
459	>	write(default_error, *) 'createInteractionHash failed in doForces!'
460	>	error = -1
461	>	return
462	>	endif
463	>	endif
464
465	<	call createPropertyMap(myStatus)
466	<
465	>	if (.not. haveGtypeCutoffMap) then
466	>	myStatus = 0
467	>	call createGtypeCutoffMap(myStatus)
468		if (myStatus .ne. 0) then
469	<	write(default_error, *) 'createPropertyMap failed in doForces!'
469	>	write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
470		error = -1
471		return
472		endif
#	Line 194 | Line 476 | contains
476		call setSimVariables()
477		endif
478
479	<	if (.not. haveRlist) then
480	<	write(default_error, *) 'rList has not been set in doForces!'
481	<	error = -1
482	<	return
483	<	endif
479	>	!  if (.not. haveRlist) then
480	>	!     write(default_error, *) 'rList has not been set in doForces!'
481	>	!     error = -1
482	>	!     return
483	>	!  endif
484
485		if (.not. haveNeighborList) then
486		write(default_error, *) 'neighbor list has not been initialized in doForces!'
#	Line 221 | Line 503 | contains
503		#endif
504		return
505		end subroutine doReadyCheck
224	–
506
226	–	subroutine init_FF(use_RF_c, thisStat)
507
508	<	logical, intent(in) :: use_RF_c
508	>	subroutine init_FF(use_RF, correctionMethod, dampingAlpha, thisStat)
509
510	+	logical, intent(in) :: use_RF
511	+	integer, intent(in) :: correctionMethod
512	+	real(kind=dp), intent(in) :: dampingAlpha
513		integer, intent(out) :: thisStat
514		integer :: my_status, nMatches
515		integer, pointer :: MatchList(:) => null()
#	Line 236 | Line 519 | contains
519		thisStat = 0
520
521		!! Fortran's version of a cast:
522	<	FF_uses_RF = use_RF_c
523	<
522	>	FF_uses_RF = use_RF
523	>
524	>	!! set the electrostatic correction method
525	>	select case(coulombicCorrection)
526	>	case(NONE)
527	>	corrMethod = 0
528	>	case(UNDAMPED_WOLF)
529	>	corrMethod = 1
530	>	case(WOLF)
531	>	corrMethod = 2
532	>	case (REACTION_FIELD)
533	>	corrMethod = 3
534	>	case default
535	>	call handleError("init_FF", "Unknown Coulombic Correction Method")
536	>	return
537	>	end select
538	>
539		!! init_FF is called *after* all of the atom types have been
540		!! defined in atype_module using the new_atype subroutine.
541		!!
542		!! this will scan through the known atypes and figure out what
543		!! interactions are used by the force field.
544	<
545	<	FF_uses_LJ = .false.
546	<	FF_uses_sticky = .false.
547	<	FF_uses_charges = .false.
250	<	FF_uses_dipoles = .false.
251	<	FF_uses_GB = .false.
544	>
545	>	FF_uses_DirectionalAtoms = .false.
546	>	FF_uses_Dipoles = .false.
547	>	FF_uses_GayBerne = .false.
548		FF_uses_EAM = .false.
549	+
550	+	call getMatchingElementList(atypes, "is_Directional", .true., &
551	+	nMatches, MatchList)
552	+	if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
553	+
554	+	call getMatchingElementList(atypes, "is_Dipole", .true., &
555	+	nMatches, MatchList)
556	+	if (nMatches .gt. 0) FF_uses_Dipoles = .true.
557
558	<	call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList)
559	<	if (nMatches .gt. 0) FF_uses_LJ = .true.
560	<
561	<	call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList)
258	<	if (nMatches .gt. 0) FF_uses_charges = .true.
259	<
260	<	call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList)
261	<	if (nMatches .gt. 0) FF_uses_dipoles = .true.
262	<
263	<	call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
264	<	MatchList)
265	<	if (nMatches .gt. 0) FF_uses_Sticky = .true.
266	<
267	<	call getMatchingElementList(atypes, "is_GB", .true., nMatches, MatchList)
268	<	if (nMatches .gt. 0) FF_uses_GB = .true.
269	<
558	>	call getMatchingElementList(atypes, "is_GayBerne", .true., &
559	>	nMatches, MatchList)
560	>	if (nMatches .gt. 0) FF_uses_GayBerne = .true.
561	>
562		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
563		if (nMatches .gt. 0) FF_uses_EAM = .true.
564	<
565	<	!! Assume sanity (for the sake of argument)
564	>
565	>
566		haveSaneForceField = .true.
567	<
567	>
568		!! check to make sure the FF_uses_RF setting makes sense
569	<
570	<	if (FF_uses_dipoles) then
569	>
570	>	if (FF_uses_Dipoles) then
571		if (FF_uses_RF) then
572		dielect = getDielect()
573		call initialize_rf(dielect)
574		endif
575		else
576	<	if (FF_uses_RF) then
576	>	if ((corrMethod == 3) .or. FF_uses_RF) then
577		write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
578		thisStat = -1
579		haveSaneForceField = .false.
580		return
581		endif
290	–	endif
291	–
292	–	if (FF_uses_sticky) then
293	–	call check_sticky_FF(my_status)
294	–	if (my_status /= 0) then
295	–	thisStat = -1
296	–	haveSaneForceField = .false.
297	–	return
298	–	end if
582		endif
583
584		if (FF_uses_EAM) then
585	<	call init_EAM_FF(my_status)
585	>	call init_EAM_FF(my_status)
586		if (my_status /= 0) then
587		write(default_error, *) "init_EAM_FF returned a bad status"
588		thisStat = -1
#	Line 308 | Line 591 | contains
591		end if
592		endif
593
594	<	if (FF_uses_GB) then
594	>	if (FF_uses_GayBerne) then
595		call check_gb_pair_FF(my_status)
596		if (my_status .ne. 0) then
597		thisStat = -1
#	Line 317 | Line 600 | contains
600		endif
601		endif
602
320	–	if (FF_uses_GB .and. FF_uses_LJ) then
321	–	endif
322	–
603		if (.not. haveNeighborList) then
604		!! Create neighbor lists
605		call expandNeighborList(nLocal, my_status)
#	Line 329 | Line 609 | contains
609		return
610		endif
611		haveNeighborList = .true.
612	<	endif
613	<
612	>	endif
613	>
614		end subroutine init_FF
335	–
615
616	+
617		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
618		!------------------------------------------------------------->
619	<	subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
619	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
620		do_pot_c, do_stress_c, error)
621		!! Position array provided by C, dimensioned by getNlocal
622		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 345 | Line 625 | contains
625		!! Rotation Matrix for each long range particle in simulation.
626		real( kind = dp), dimension(9, nLocal) :: A
627		!! Unit vectors for dipoles (lab frame)
628	<	real( kind = dp ), dimension(3,nLocal) :: u_l
628	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
629		!! Force array provided by C, dimensioned by getNlocal
630		real ( kind = dp ), dimension(3,nLocal) :: f
631		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 383 | Line 663 | contains
663		integer :: localError
664		integer :: propPack_i, propPack_j
665		integer :: loopStart, loopEnd, loop
666	<
666	>	integer :: iHash
667		real(kind=dp) :: listSkin = 1.0
668	<
668	>
669		!! initialize local variables
670	<
670	>
671		#ifdef IS_MPI
672		pot_local = 0.0_dp
673		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 397 | Line 677 | contains
677		#else
678		natoms = nlocal
679		#endif
680	<
680	>
681		call doReadyCheck(localError)
682		if ( localError .ne. 0 ) then
683		call handleError("do_force_loop", "Not Initialized")
#	Line 405 | Line 685 | contains
685		return
686		end if
687		call zero_work_arrays()
688	<
688	>
689		do_pot = do_pot_c
690		do_stress = do_stress_c
691	<
691	>
692		! Gather all information needed by all force loops:
693	<
693	>
694		#ifdef IS_MPI
695	<
695	>
696		call gather(q, q_Row, plan_atom_row_3d)
697		call gather(q, q_Col, plan_atom_col_3d)
698
699		call gather(q_group, q_group_Row, plan_group_row_3d)
700		call gather(q_group, q_group_Col, plan_group_col_3d)
701	<
702	<	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
703	<	call gather(u_l, u_l_Row, plan_atom_row_3d)
704	<	call gather(u_l, u_l_Col, plan_atom_col_3d)
705	<
701	>
702	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
703	>	call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
704	>	call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
705	>
706		call gather(A, A_Row, plan_atom_row_rotation)
707		call gather(A, A_Col, plan_atom_col_rotation)
708		endif
709	<
709	>
710		#endif
711	<
711	>
712		!! Begin force loop timing:
713		#ifdef PROFILE
714		call cpu_time(forceTimeInitial)
715		nloops = nloops + 1
716		#endif
717	<
717	>
718		loopEnd = PAIR_LOOP
719		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
720		loopStart = PREPAIR_LOOP
#	Line 449 | Line 729 | contains
729		if (loop .eq. loopStart) then
730		#ifdef IS_MPI
731		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
732	<	update_nlist)
732	>	update_nlist)
733		#else
734		call checkNeighborList(nGroups, q_group, listSkin, &
735	<	update_nlist)
735	>	update_nlist)
736		#endif
737		endif
738	<
738	>
739		if (update_nlist) then
740		!! save current configuration and construct neighbor list
741		#ifdef IS_MPI
#	Line 466 | Line 746 | contains
746		neighborListSize = size(list)
747		nlist = 0
748		endif
749	<
749	>
750		istart = 1
751		#ifdef IS_MPI
752		iend = nGroupsInRow
#	Line 476 | Line 756 | contains
756		outer: do i = istart, iend
757
758		if (update_nlist) point(i) = nlist + 1
759	<
759	>
760		n_in_i = groupStartRow(i+1) - groupStartRow(i)
761	<
761	>
762		if (update_nlist) then
763		#ifdef IS_MPI
764		jstart = 1
#	Line 493 | Line 773 | contains
773		! make sure group i has neighbors
774		if (jstart .gt. jend) cycle outer
775		endif
776	<
776	>
777		do jnab = jstart, jend
778		if (update_nlist) then
779		j = jnab
#	Line 502 | Line 782 | contains
782		endif
783
784		#ifdef IS_MPI
785	+	me_j = atid_col(j)
786		call get_interatomic_vector(q_group_Row(:,i), &
787		q_group_Col(:,j), d_grp, rgrpsq)
788		#else
789	+	me_j = atid(j)
790		call get_interatomic_vector(q_group(:,i), &
791		q_group(:,j), d_grp, rgrpsq)
792		#endif
793
794	<	if (rgrpsq < rlistsq) then
794	>	if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then
795		if (update_nlist) then
796		nlist = nlist + 1
797	<
797	>
798		if (nlist > neighborListSize) then
799		#ifdef IS_MPI
800		call expandNeighborList(nGroupsInRow, listerror)
#	Line 526 | Line 808 | contains
808		end if
809		neighborListSize = size(list)
810		endif
811	<
811	>
812		list(nlist) = j
813		endif
814	<
814	>
815		if (loop .eq. PAIR_LOOP) then
816		vij = 0.0d0
817		fij(1:3) = 0.0d0
818		endif
819	<
819	>
820		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
821		in_switching_region)
822	<
822	>
823		n_in_j = groupStartCol(j+1) - groupStartCol(j)
824	<
824	>
825		do ia = groupStartRow(i), groupStartRow(i+1)-1
826	<
826	>
827		atom1 = groupListRow(ia)
828	<
828	>
829		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
830	<
830	>
831		atom2 = groupListCol(jb)
832	<
832	>
833		if (skipThisPair(atom1, atom2)) cycle inner
834
835		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 567 | Line 849 | contains
849		#ifdef IS_MPI
850		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
851		rgrpsq, d_grp, do_pot, do_stress, &
852	<	u_l, A, f, t, pot_local)
852	>	eFrame, A, f, t, pot_local)
853		#else
854		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
855		rgrpsq, d_grp, do_pot, do_stress, &
856	<	u_l, A, f, t, pot)
856	>	eFrame, A, f, t, pot)
857		#endif
858		else
859		#ifdef IS_MPI
860		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
861		do_pot, &
862	<	u_l, A, f, t, pot_local, vpair, fpair)
862	>	eFrame, A, f, t, pot_local, vpair, fpair)
863		#else
864		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
865		do_pot,  &
866	<	u_l, A, f, t, pot, vpair, fpair)
866	>	eFrame, A, f, t, pot, vpair, fpair)
867		#endif
868
869		vij = vij + vpair
#	Line 589 | Line 871 | contains
871		endif
872		enddo inner
873		enddo
874	<
874	>
875		if (loop .eq. PAIR_LOOP) then
876		if (in_switching_region) then
877		swderiv = vij*dswdr/rgrp
878		fij(1) = fij(1) + swderiv*d_grp(1)
879		fij(2) = fij(2) + swderiv*d_grp(2)
880		fij(3) = fij(3) + swderiv*d_grp(3)
881	<
881	>
882		do ia=groupStartRow(i), groupStartRow(i+1)-1
883		atom1=groupListRow(ia)
884		mf = mfactRow(atom1)
#	Line 610 | Line 892 | contains
892		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
893		#endif
894		enddo
895	<
895	>
896		do jb=groupStartCol(j), groupStartCol(j+1)-1
897		atom2=groupListCol(jb)
898		mf = mfactCol(atom2)
#	Line 625 | Line 907 | contains
907		#endif
908		enddo
909		endif
910	<
910	>
911		if (do_stress) call add_stress_tensor(d_grp, fij)
912		endif
913		end if
914		enddo
915		enddo outer
916	<
916	>
917		if (update_nlist) then
918		#ifdef IS_MPI
919		point(nGroupsInRow + 1) = nlist + 1
#	Line 645 | Line 927 | contains
927		update_nlist = .false.
928		endif
929		endif
930	<
930	>
931		if (loop .eq. PREPAIR_LOOP) then
932		call do_preforce(nlocal, pot)
933		endif
934	<
934	>
935		enddo
936	<
936	>
937		!! Do timing
938		#ifdef PROFILE
939		call cpu_time(forceTimeFinal)
940		forceTime = forceTime + forceTimeFinal - forceTimeInitial
941		#endif
942	<
942	>
943		#ifdef IS_MPI
944		!!distribute forces
945	<
945	>
946		f_temp = 0.0_dp
947		call scatter(f_Row,f_temp,plan_atom_row_3d)
948		do i = 1,nlocal
949		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
950		end do
951	<
951	>
952		f_temp = 0.0_dp
953		call scatter(f_Col,f_temp,plan_atom_col_3d)
954		do i = 1,nlocal
955		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
956		end do
957	<
958	<	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
957	>
958	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
959		t_temp = 0.0_dp
960		call scatter(t_Row,t_temp,plan_atom_row_3d)
961		do i = 1,nlocal
#	Line 681 | Line 963 | contains
963		end do
964		t_temp = 0.0_dp
965		call scatter(t_Col,t_temp,plan_atom_col_3d)
966	<
966	>
967		do i = 1,nlocal
968		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
969		end do
970		endif
971	<
971	>
972		if (do_pot) then
973		! scatter/gather pot_row into the members of my column
974		call scatter(pot_Row, pot_Temp, plan_atom_row)
975	<
975	>
976		! scatter/gather pot_local into all other procs
977		! add resultant to get total pot
978		do i = 1, nlocal
979		pot_local = pot_local + pot_Temp(i)
980		enddo
981	<
981	>
982		pot_Temp = 0.0_DP
983	<
983	>
984		call scatter(pot_Col, pot_Temp, plan_atom_col)
985		do i = 1, nlocal
986		pot_local = pot_local + pot_Temp(i)
987		enddo
988	<
988	>
989		endif
990		#endif
991	<
991	>
992		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
993	<
994	<	if (FF_uses_RF .and. SIM_uses_RF) then
995	<
993	>
994	>	if ((FF_uses_RF .and. SIM_uses_RF) .or. (corrMethod == 3)) then
995	>
996		#ifdef IS_MPI
997		call scatter(rf_Row,rf,plan_atom_row_3d)
998		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 718 | Line 1000 | contains
1000		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
1001		end do
1002		#endif
1003	<
1003	>
1004		do i = 1, nLocal
1005	<
1005	>
1006		rfpot = 0.0_DP
1007		#ifdef IS_MPI
1008		me_i = atid_row(i)
1009		#else
1010		me_i = atid(i)
1011		#endif
1012	+	iHash = InteractionHash(me_i,me_j)
1013
1014	<	if (PropertyMap(me_i)%is_DP) then
1015	<
1016	<	mu_i = PropertyMap(me_i)%dipole_moment
1017	<
1014	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1015	>
1016	>	mu_i = getDipoleMoment(me_i)
1017	>
1018		!! The reaction field needs to include a self contribution
1019		!! to the field:
1020	<	call accumulate_self_rf(i, mu_i, u_l)
1020	>	call accumulate_self_rf(i, mu_i, eFrame)
1021		!! Get the reaction field contribution to the
1022		!! potential and torques:
1023	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
1023	>	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1024		#ifdef IS_MPI
1025		pot_local = pot_local + rfpot
1026		#else
1027		pot = pot + rfpot
1028	<
1028	>
1029		#endif
1030	<	endif
1030	>	endif
1031		enddo
1032		endif
1033		endif
1034	<
1035	<
1034	>
1035	>
1036		#ifdef IS_MPI
1037	<
1037	>
1038		if (do_pot) then
1039		pot = pot + pot_local
1040		!! we assume the c code will do the allreduce to get the total potential
1041		!! we could do it right here if we needed to...
1042		endif
1043	<
1043	>
1044		if (do_stress) then
1045		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1046		mpi_comm_world,mpi_err)
1047		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1048		mpi_comm_world,mpi_err)
1049		endif
1050	<
1050	>
1051		#else
1052	<
1052	>
1053		if (do_stress) then
1054		tau = tau_Temp
1055		virial = virial_Temp
1056		endif
1057	<
1057	>
1058		#endif
1059	<
1059	>
1060		end subroutine do_force_loop
1061	<
1061	>
1062		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1063	<	u_l, A, f, t, pot, vpair, fpair)
1063	>	eFrame, A, f, t, pot, vpair, fpair)
1064
1065		real( kind = dp ) :: pot, vpair, sw
1066		real( kind = dp ), dimension(3) :: fpair
1067		real( kind = dp ), dimension(nLocal)   :: mfact
1068	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1068	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1069		real( kind = dp ), dimension(9,nLocal) :: A
1070		real( kind = dp ), dimension(3,nLocal) :: f
1071		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 794 | Line 1077 | contains
1077		real ( kind = dp ), intent(inout) :: d(3)
1078		integer :: me_i, me_j
1079
1080	+	integer :: iHash
1081	+
1082		r = sqrt(rijsq)
1083		vpair = 0.0d0
1084		fpair(1:3) = 0.0d0
#	Line 805 | Line 1090 | contains
1090		me_i = atid(i)
1091		me_j = atid(j)
1092		#endif
808	–
809	–	if (FF_uses_LJ .and. SIM_uses_LJ) then
810	–
811	–	if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then
812	–	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
813	–	endif
814	–
815	–	endif
816	–
817	–	if (FF_uses_charges .and. SIM_uses_charges) then
818	–
819	–	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
820	–	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
821	–	endif
822	–
823	–	endif
824	–
825	–	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
826	–
827	–	if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then
828	–	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, &
829	–	do_pot)
830	–	if (FF_uses_RF .and. SIM_uses_RF) then
831	–	call accumulate_rf(i, j, r, u_l, sw)
832	–	call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair)
833	–	endif
834	–	endif
1093
1094	+	iHash = InteractionHash(me_i, me_j)
1095	+
1096	+	if ( iand(iHash, LJ_PAIR).ne.0 ) then
1097	+	call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1098		endif
1099
1100	<	if (FF_uses_Sticky .and. SIM_uses_sticky) then
1100	>	if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1101	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1102	>	pot, eFrame, f, t, do_pot, corrMethod, rcuti)
1103
1104	<	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
1105	<	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, A, f, t, &
1106	<	do_pot)
1104	>	if ((FF_uses_RF .and. SIM_uses_RF) .or. (corrMethod == 3)) then
1105	>
1106	>	! CHECK ME (RF needs to know about all electrostatic types)
1107	>	call accumulate_rf(i, j, r, eFrame, sw)
1108	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1109		endif
1110
1111		endif
1112
1113	+	if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1114	+	call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1115	+	pot, A, f, t, do_pot)
1116	+	endif
1117
1118	<	if (FF_uses_GB .and. SIM_uses_GB) then
1119	<
1120	<	if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then
1121	<	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, u_l, f, t, &
852	<	do_pot)
853	<	endif
1118	>	if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1119	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1120	>	pot, A, f, t, do_pot)
1121	>	endif
1122
1123	+	if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1124	+	call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1125	+	pot, A, f, t, do_pot)
1126		endif
1127	<
1128	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1129	<
1130	<	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
860	<	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
861	<	do_pot)
862	<	endif
863	<
1127	>
1128	>	if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1129	>	!      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1130	>	!           pot, A, f, t, do_pot)
1131		endif
1132	+
1133	+	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1134	+	call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1135	+	do_pot)
1136	+	endif
1137	+
1138	+	if ( iand(iHash, SHAPE_PAIR).ne.0 ) then
1139	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1140	+	pot, A, f, t, do_pot)
1141	+	endif
1142	+
1143	+	if ( iand(iHash, SHAPE_LJ).ne.0 ) then
1144	+	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1145	+	pot, A, f, t, do_pot)
1146	+	endif
1147
1148		end subroutine do_pair
1149
1150		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1151	<	do_pot, do_stress, u_l, A, f, t, pot)
1151	>	do_pot, do_stress, eFrame, A, f, t, pot)
1152
1153	<	real( kind = dp ) :: pot, sw
1154	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1155	<	real (kind=dp), dimension(9,nLocal) :: A
1156	<	real (kind=dp), dimension(3,nLocal) :: f
1157	<	real (kind=dp), dimension(3,nLocal) :: t
876	<
877	<	logical, intent(inout) :: do_pot, do_stress
878	<	integer, intent(in) :: i, j
879	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
880	<	real ( kind = dp )                :: r, rc
881	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
882	<
883	<	logical :: is_EAM_i, is_EAM_j
884	<
885	<	integer :: me_i, me_j
886	<
1153	>	real( kind = dp ) :: pot, sw
1154	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1155	>	real (kind=dp), dimension(9,nLocal) :: A
1156	>	real (kind=dp), dimension(3,nLocal) :: f
1157	>	real (kind=dp), dimension(3,nLocal) :: t
1158
1159	+	logical, intent(inout) :: do_pot, do_stress
1160	+	integer, intent(in) :: i, j
1161	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1162	+	real ( kind = dp )                :: r, rc
1163	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1164	+
1165	+	integer :: me_i, me_j, iHash
1166	+
1167		r = sqrt(rijsq)
889	–	if (SIM_uses_molecular_cutoffs) then
890	–	rc = sqrt(rcijsq)
891	–	else
892	–	rc = r
893	–	endif
894	–
1168
1169		#ifdef IS_MPI
1170	<	me_i = atid_row(i)
1171	<	me_j = atid_col(j)
1170	>	me_i = atid_row(i)
1171	>	me_j = atid_col(j)
1172		#else
1173	<	me_i = atid(i)
1174	<	me_j = atid(j)
1173	>	me_i = atid(i)
1174	>	me_j = atid(j)
1175		#endif
1176	<
1177	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1178	<
1179	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1180	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1181	<
1182	<	endif
1183	<
1184	<	end subroutine do_prepair
1185	<
1186	<
1187	<	subroutine do_preforce(nlocal,pot)
1188	<	integer :: nlocal
1189	<	real( kind = dp ) :: pot
1190	<
1191	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1192	<	call calc_EAM_preforce_Frho(nlocal,pot)
1193	<	endif
1194	<
1195	<
1196	<	end subroutine do_preforce
1197	<
1198	<
1199	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1200	<
1201	<	real (kind = dp), dimension(3) :: q_i
1202	<	real (kind = dp), dimension(3) :: q_j
1203	<	real ( kind = dp ), intent(out) :: r_sq
1204	<	real( kind = dp ) :: d(3), scaled(3)
1205	<	integer i
1206	<
1207	<	d(1:3) = q_j(1:3) - q_i(1:3)
1208	<
1209	<	! Wrap back into periodic box if necessary
1210	<	if ( SIM_uses_PBC ) then
1211	<
1212	<	if( .not.boxIsOrthorhombic ) then
1213	<	! calc the scaled coordinates.
1214	<
1215	<	scaled = matmul(HmatInv, d)
1216	<
1217	<	! wrap the scaled coordinates
1218	<
1219	<	scaled = scaled  - anint(scaled)
1220	<
1221	<
1222	<	! calc the wrapped real coordinates from the wrapped scaled
1223	<	! coordinates
1224	<
1225	<	d = matmul(Hmat,scaled)
1226	<
1227	<	else
1228	<	! calc the scaled coordinates.
1229	<
1230	<	do i = 1, 3
1231	<	scaled(i) = d(i) * HmatInv(i,i)
1232	<
1233	<	! wrap the scaled coordinates
1234	<
1235	<	scaled(i) = scaled(i) - anint(scaled(i))
1236	<
1237	<	! calc the wrapped real coordinates from the wrapped scaled
1238	<	! coordinates
1239	<
1240	<	d(i) = scaled(i)*Hmat(i,i)
1241	<	enddo
1242	<	endif
1243	<
1244	<	endif
1245	<
1246	<	r_sq = dot_product(d,d)
1247	<
1248	<	end subroutine get_interatomic_vector
1249	<
1250	<	subroutine zero_work_arrays()
978	<
1176	>
1177	>	iHash = InteractionHash(me_i, me_j)
1178	>
1179	>	if ( iand(iHash, EAM_PAIR).ne.0 ) then
1180	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1181	>	endif
1182	>
1183	>	end subroutine do_prepair
1184	>
1185	>
1186	>	subroutine do_preforce(nlocal,pot)
1187	>	integer :: nlocal
1188	>	real( kind = dp ) :: pot
1189	>
1190	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1191	>	call calc_EAM_preforce_Frho(nlocal,pot)
1192	>	endif
1193	>
1194	>
1195	>	end subroutine do_preforce
1196	>
1197	>
1198	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1199	>
1200	>	real (kind = dp), dimension(3) :: q_i
1201	>	real (kind = dp), dimension(3) :: q_j
1202	>	real ( kind = dp ), intent(out) :: r_sq
1203	>	real( kind = dp ) :: d(3), scaled(3)
1204	>	integer i
1205	>
1206	>	d(1:3) = q_j(1:3) - q_i(1:3)
1207	>
1208	>	! Wrap back into periodic box if necessary
1209	>	if ( SIM_uses_PBC ) then
1210	>
1211	>	if( .not.boxIsOrthorhombic ) then
1212	>	! calc the scaled coordinates.
1213	>
1214	>	scaled = matmul(HmatInv, d)
1215	>
1216	>	! wrap the scaled coordinates
1217	>
1218	>	scaled = scaled  - anint(scaled)
1219	>
1220	>
1221	>	! calc the wrapped real coordinates from the wrapped scaled
1222	>	! coordinates
1223	>
1224	>	d = matmul(Hmat,scaled)
1225	>
1226	>	else
1227	>	! calc the scaled coordinates.
1228	>
1229	>	do i = 1, 3
1230	>	scaled(i) = d(i) * HmatInv(i,i)
1231	>
1232	>	! wrap the scaled coordinates
1233	>
1234	>	scaled(i) = scaled(i) - anint(scaled(i))
1235	>
1236	>	! calc the wrapped real coordinates from the wrapped scaled
1237	>	! coordinates
1238	>
1239	>	d(i) = scaled(i)*Hmat(i,i)
1240	>	enddo
1241	>	endif
1242	>
1243	>	endif
1244	>
1245	>	r_sq = dot_product(d,d)
1246	>
1247	>	end subroutine get_interatomic_vector
1248	>
1249	>	subroutine zero_work_arrays()
1250	>
1251		#ifdef IS_MPI
980	–
981	–	q_Row = 0.0_dp
982	–	q_Col = 0.0_dp
1252
1253	<	q_group_Row = 0.0_dp
1254	<	q_group_Col = 0.0_dp
1255	<
1256	<	u_l_Row = 0.0_dp
1257	<	u_l_Col = 0.0_dp
1258	<
1259	<	A_Row = 0.0_dp
1260	<	A_Col = 0.0_dp
1261	<
1262	<	f_Row = 0.0_dp
1263	<	f_Col = 0.0_dp
1264	<	f_Temp = 0.0_dp
1265	<
1266	<	t_Row = 0.0_dp
1267	<	t_Col = 0.0_dp
1268	<	t_Temp = 0.0_dp
1269	<
1270	<	pot_Row = 0.0_dp
1271	<	pot_Col = 0.0_dp
1272	<	pot_Temp = 0.0_dp
1273	<
1274	<	rf_Row = 0.0_dp
1275	<	rf_Col = 0.0_dp
1276	<	rf_Temp = 0.0_dp
1277	<
1253	>	q_Row = 0.0_dp
1254	>	q_Col = 0.0_dp
1255	>
1256	>	q_group_Row = 0.0_dp
1257	>	q_group_Col = 0.0_dp
1258	>
1259	>	eFrame_Row = 0.0_dp
1260	>	eFrame_Col = 0.0_dp
1261	>
1262	>	A_Row = 0.0_dp
1263	>	A_Col = 0.0_dp
1264	>
1265	>	f_Row = 0.0_dp
1266	>	f_Col = 0.0_dp
1267	>	f_Temp = 0.0_dp
1268	>
1269	>	t_Row = 0.0_dp
1270	>	t_Col = 0.0_dp
1271	>	t_Temp = 0.0_dp
1272	>
1273	>	pot_Row = 0.0_dp
1274	>	pot_Col = 0.0_dp
1275	>	pot_Temp = 0.0_dp
1276	>
1277	>	rf_Row = 0.0_dp
1278	>	rf_Col = 0.0_dp
1279	>	rf_Temp = 0.0_dp
1280	>
1281		#endif
1282	<
1283	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1284	<	call clean_EAM()
1285	<	endif
1286	<
1287	<	rf = 0.0_dp
1288	<	tau_Temp = 0.0_dp
1289	<	virial_Temp = 0.0_dp
1290	<	end subroutine zero_work_arrays
1291	<
1292	<	function skipThisPair(atom1, atom2) result(skip_it)
1293	<	integer, intent(in) :: atom1
1294	<	integer, intent(in), optional :: atom2
1295	<	logical :: skip_it
1296	<	integer :: unique_id_1, unique_id_2
1297	<	integer :: me_i,me_j
1298	<	integer :: i
1299	<
1300	<	skip_it = .false.
1301	<
1302	<	!! there are a number of reasons to skip a pair or a particle
1303	<	!! mostly we do this to exclude atoms who are involved in short
1304	<	!! range interactions (bonds, bends, torsions), but we also need
1305	<	!! to exclude some overcounted interactions that result from
1306	<	!! the parallel decomposition
1307	<
1282	>
1283	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1284	>	call clean_EAM()
1285	>	endif
1286	>
1287	>	rf = 0.0_dp
1288	>	tau_Temp = 0.0_dp
1289	>	virial_Temp = 0.0_dp
1290	>	end subroutine zero_work_arrays
1291	>
1292	>	function skipThisPair(atom1, atom2) result(skip_it)
1293	>	integer, intent(in) :: atom1
1294	>	integer, intent(in), optional :: atom2
1295	>	logical :: skip_it
1296	>	integer :: unique_id_1, unique_id_2
1297	>	integer :: me_i,me_j
1298	>	integer :: i
1299	>
1300	>	skip_it = .false.
1301	>
1302	>	!! there are a number of reasons to skip a pair or a particle
1303	>	!! mostly we do this to exclude atoms who are involved in short
1304	>	!! range interactions (bonds, bends, torsions), but we also need
1305	>	!! to exclude some overcounted interactions that result from
1306	>	!! the parallel decomposition
1307	>
1308		#ifdef IS_MPI
1309	<	!! in MPI, we have to look up the unique IDs for each atom
1310	<	unique_id_1 = AtomRowToGlobal(atom1)
1309	>	!! in MPI, we have to look up the unique IDs for each atom
1310	>	unique_id_1 = AtomRowToGlobal(atom1)
1311		#else
1312	<	!! in the normal loop, the atom numbers are unique
1313	<	unique_id_1 = atom1
1312	>	!! in the normal loop, the atom numbers are unique
1313	>	unique_id_1 = atom1
1314		#endif
1315	<
1316	<	!! We were called with only one atom, so just check the global exclude
1317	<	!! list for this atom
1318	<	if (.not. present(atom2)) then
1319	<	do i = 1, nExcludes_global
1320	<	if (excludesGlobal(i) == unique_id_1) then
1321	<	skip_it = .true.
1322	<	return
1323	<	end if
1324	<	end do
1325	<	return
1326	<	end if
1327	<
1315	>
1316	>	!! We were called with only one atom, so just check the global exclude
1317	>	!! list for this atom
1318	>	if (.not. present(atom2)) then
1319	>	do i = 1, nExcludes_global
1320	>	if (excludesGlobal(i) == unique_id_1) then
1321	>	skip_it = .true.
1322	>	return
1323	>	end if
1324	>	end do
1325	>	return
1326	>	end if
1327	>
1328		#ifdef IS_MPI
1329	<	unique_id_2 = AtomColToGlobal(atom2)
1329	>	unique_id_2 = AtomColToGlobal(atom2)
1330		#else
1331	<	unique_id_2 = atom2
1331	>	unique_id_2 = atom2
1332		#endif
1333	<
1333	>
1334		#ifdef IS_MPI
1335	<	!! this situation should only arise in MPI simulations
1336	<	if (unique_id_1 == unique_id_2) then
1337	<	skip_it = .true.
1338	<	return
1339	<	end if
1340	<
1341	<	!! this prevents us from doing the pair on multiple processors
1342	<	if (unique_id_1 < unique_id_2) then
1343	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1344	<	skip_it = .true.
1345	<	return
1346	<	endif
1347	<	else
1348	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1349	<	skip_it = .true.
1350	<	return
1351	<	endif
1352	<	endif
1335	>	!! this situation should only arise in MPI simulations
1336	>	if (unique_id_1 == unique_id_2) then
1337	>	skip_it = .true.
1338	>	return
1339	>	end if
1340	>
1341	>	!! this prevents us from doing the pair on multiple processors
1342	>	if (unique_id_1 < unique_id_2) then
1343	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1344	>	skip_it = .true.
1345	>	return
1346	>	endif
1347	>	else
1348	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1349	>	skip_it = .true.
1350	>	return
1351	>	endif
1352	>	endif
1353		#endif
1354	<
1355	<	!! the rest of these situations can happen in all simulations:
1356	<	do i = 1, nExcludes_global
1357	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1358	<	(excludesGlobal(i) == unique_id_2)) then
1359	<	skip_it = .true.
1360	<	return
1361	<	endif
1362	<	enddo
1363	<
1364	<	do i = 1, nSkipsForAtom(atom1)
1365	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1366	<	skip_it = .true.
1367	<	return
1368	<	endif
1369	<	end do
1370	<
1371	<	return
1372	<	end function skipThisPair
1373	<
1374	<	function FF_UsesDirectionalAtoms() result(doesit)
1375	<	logical :: doesit
1376	<	doesit = FF_uses_dipoles .or. FF_uses_sticky .or. &
1377	<	FF_uses_GB .or. FF_uses_RF
1378	<	end function FF_UsesDirectionalAtoms
1379	<
1380	<	function FF_RequiresPrepairCalc() result(doesit)
1381	<	logical :: doesit
1382	<	doesit = FF_uses_EAM
1383	<	end function FF_RequiresPrepairCalc
1384	<
1385	<	function FF_RequiresPostpairCalc() result(doesit)
1386	<	logical :: doesit
1387	<	doesit = FF_uses_RF
1388	<	end function FF_RequiresPostpairCalc
1389	<
1354	>
1355	>	!! the rest of these situations can happen in all simulations:
1356	>	do i = 1, nExcludes_global
1357	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1358	>	(excludesGlobal(i) == unique_id_2)) then
1359	>	skip_it = .true.
1360	>	return
1361	>	endif
1362	>	enddo
1363	>
1364	>	do i = 1, nSkipsForAtom(atom1)
1365	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1366	>	skip_it = .true.
1367	>	return
1368	>	endif
1369	>	end do
1370	>
1371	>	return
1372	>	end function skipThisPair
1373	>
1374	>	function FF_UsesDirectionalAtoms() result(doesit)
1375	>	logical :: doesit
1376	>	doesit = FF_uses_DirectionalAtoms
1377	>	end function FF_UsesDirectionalAtoms
1378	>
1379	>	function FF_RequiresPrepairCalc() result(doesit)
1380	>	logical :: doesit
1381	>	doesit = FF_uses_EAM
1382	>	end function FF_RequiresPrepairCalc
1383	>
1384	>	function FF_RequiresPostpairCalc() result(doesit)
1385	>	logical :: doesit
1386	>	doesit = FF_uses_RF
1387	>	if (corrMethod == 3) doesit = .true.
1388	>	end function FF_RequiresPostpairCalc
1389	>
1390		#ifdef PROFILE
1391	<	function getforcetime() result(totalforcetime)
1392	<	real(kind=dp) :: totalforcetime
1393	<	totalforcetime = forcetime
1394	<	end function getforcetime
1391	>	function getforcetime() result(totalforcetime)
1392	>	real(kind=dp) :: totalforcetime
1393	>	totalforcetime = forcetime
1394	>	end function getforcetime
1395		#endif
1124	–
1125	–	!! This cleans componets of force arrays belonging only to fortran
1396
1397	<	subroutine add_stress_tensor(dpair, fpair)
1128	<
1129	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1130	<
1131	<	! because the d vector is the rj - ri vector, and
1132	<	! because fx, fy, fz are the force on atom i, we need a
1133	<	! negative sign here:
1134	<
1135	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1136	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1137	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1138	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1139	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1140	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1141	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1142	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1143	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1144	<
1145	<	virial_Temp = virial_Temp + &
1146	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1147	<
1148	<	end subroutine add_stress_tensor
1149	<
1150	<	end module doForces
1397	>	!! This cleans componets of force arrays belonging only to fortran
1398
1399	<	!! Interfaces for C programs to module....
1399	>	subroutine add_stress_tensor(dpair, fpair)
1400
1401	<	subroutine initFortranFF(use_RF_c, thisStat)
1155	<	use doForces, ONLY: init_FF
1156	<	logical, intent(in) :: use_RF_c
1401	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1402
1403	<	integer, intent(out) :: thisStat
1404	<	call init_FF(use_RF_c, thisStat)
1403	>	! because the d vector is the rj - ri vector, and
1404	>	! because fx, fy, fz are the force on atom i, we need a
1405	>	! negative sign here:
1406
1407	<	end subroutine initFortranFF
1407	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1408	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1409	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1410	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1411	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1412	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1413	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1414	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1415	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1416
1417	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1418	<	do_pot_c, do_stress_c, error)
1165	<
1166	<	use definitions, ONLY: dp
1167	<	use simulation
1168	<	use doForces, ONLY: do_force_loop
1169	<	!! Position array provided by C, dimensioned by getNlocal
1170	<	real ( kind = dp ), dimension(3, nLocal) :: q
1171	<	!! molecular center-of-mass position array
1172	<	real ( kind = dp ), dimension(3, nGroups) :: q_group
1173	<	!! Rotation Matrix for each long range particle in simulation.
1174	<	real( kind = dp), dimension(9, nLocal) :: A
1175	<	!! Unit vectors for dipoles (lab frame)
1176	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1177	<	!! Force array provided by C, dimensioned by getNlocal
1178	<	real ( kind = dp ), dimension(3,nLocal) :: f
1179	<	!! Torsion array provided by C, dimensioned by getNlocal
1180	<	real( kind = dp ), dimension(3,nLocal) :: t
1417	>	virial_Temp = virial_Temp + &
1418	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1419
1420	<	!! Stress Tensor
1421	<	real( kind = dp), dimension(9) :: tau
1422	<	real ( kind = dp ) :: pot
1185	<	logical ( kind = 2) :: do_pot_c, do_stress_c
1186	<	integer :: error
1187	<
1188	<	call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
1189	<	do_pot_c, do_stress_c, error)
1190	<
1191	<	end subroutine doForceloop
1420	>	end subroutine add_stress_tensor
1421	>
1422	>	end module doForces

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