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Comparing trunk/OOPSE-3.0/src/UseTheForce/doForces.F90 (file contents):
Revision 1688 by chrisfen, Fri Oct 29 22:28:12 2004 UTC vs.
Revision 2231 by chrisfen, Wed May 18 18:31:40 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 1.6 2004-10-29 22:28:12 chrisfen Exp $, $Date: 2004-10-29 22:28:12 $, $Name: not supported by cvs2svn $, $Revision: 1.6 $
48	>	!! @version $Id: doForces.F90,v 1.18 2005-05-18 18:31:40 chrisfen Exp $, $Date: 2005-05-18 18:31:40 $, $Name: not supported by cvs2svn $, $Revision: 1.18 $
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
19	<	use charge_charge
59	>	use sticky
60	>	use electrostatic_module
61		use reaction_field
62		use gb_pair
63		use shapes
#	Line 41 | Line 82 | module doForces
82		logical, save :: haveSIMvariables = .false.
83		logical, save :: havePropertyMap = .false.
84		logical, save :: haveSaneForceField = .false.
85	<
85	>
86		logical, save :: FF_uses_DirectionalAtoms
87		logical, save :: FF_uses_LennardJones
88	<	logical, save :: FF_uses_Electrostatic
89	<	logical, save :: FF_uses_charges
90	<	logical, save :: FF_uses_dipoles
91	<	logical, save :: FF_uses_sticky
88	>	logical, save :: FF_uses_Electrostatics
89	>	logical, save :: FF_uses_Charges
90	>	logical, save :: FF_uses_Dipoles
91	>	logical, save :: FF_uses_Quadrupoles
92	>	logical, save :: FF_uses_Sticky
93	>	logical, save :: FF_uses_StickyPower
94		logical, save :: FF_uses_GayBerne
95		logical, save :: FF_uses_EAM
96		logical, save :: FF_uses_Shapes
#	Line 59 | Line 102 | module doForces
102		logical, save :: SIM_uses_Electrostatics
103		logical, save :: SIM_uses_Charges
104		logical, save :: SIM_uses_Dipoles
105	+	logical, save :: SIM_uses_Quadrupoles
106		logical, save :: SIM_uses_Sticky
107	+	logical, save :: SIM_uses_StickyPower
108		logical, save :: SIM_uses_GayBerne
109		logical, save :: SIM_uses_EAM
110		logical, save :: SIM_uses_Shapes
#	Line 89 | Line 134 | module doForces
134		logical :: is_Electrostatic = .false.
135		logical :: is_Charge        = .false.
136		logical :: is_Dipole        = .false.
137	+	logical :: is_Quadrupole    = .false.
138		logical :: is_Sticky        = .false.
139	+	logical :: is_StickyPower   = .false.
140		logical :: is_GayBerne      = .false.
141		logical :: is_EAM           = .false.
142		logical :: is_Shape         = .false.
#	Line 101 | Line 148 | contains
148		contains
149
150		subroutine setRlistDF( this_rlist )
151	<
151	>
152		real(kind=dp) :: this_rlist
153
154		rlist = this_rlist
155		rlistsq = rlist * rlist
156	<
156	>
157		haveRlist = .true.
158
159	<	end subroutine setRlistDF
159	>	end subroutine setRlistDF
160
161		subroutine createPropertyMap(status)
162		integer :: nAtypes
#	Line 126 | Line 173 | contains
173		status = -1
174		return
175		end if
176	<
176	>
177		if (.not. allocated(PropertyMap)) then
178		allocate(PropertyMap(nAtypes))
179		endif
#	Line 137 | Line 184 | contains
184
185		call getElementProperty(atypes, i, "is_LennardJones", thisProperty)
186		PropertyMap(i)%is_LennardJones = thisProperty
187	<
187	>
188		call getElementProperty(atypes, i, "is_Electrostatic", thisProperty)
189		PropertyMap(i)%is_Electrostatic = thisProperty
190
191		call getElementProperty(atypes, i, "is_Charge", thisProperty)
192		PropertyMap(i)%is_Charge = thisProperty
193	<
193	>
194		call getElementProperty(atypes, i, "is_Dipole", thisProperty)
195		PropertyMap(i)%is_Dipole = thisProperty
196
197	+	call getElementProperty(atypes, i, "is_Quadrupole", thisProperty)
198	+	PropertyMap(i)%is_Quadrupole = thisProperty
199	+
200		call getElementProperty(atypes, i, "is_Sticky", thisProperty)
201		PropertyMap(i)%is_Sticky = thisProperty
202	+
203	+	call getElementProperty(atypes, i, "is_StickyPower", thisProperty)
204	+	PropertyMap(i)%is_StickyPower = thisProperty
205
206		call getElementProperty(atypes, i, "is_GayBerne", thisProperty)
207		PropertyMap(i)%is_GayBerne = thisProperty
#	Line 174 | Line 227 | contains
227		SIM_uses_Charges = SimUsesCharges()
228		SIM_uses_Dipoles = SimUsesDipoles()
229		SIM_uses_Sticky = SimUsesSticky()
230	+	SIM_uses_StickyPower = SimUsesStickyPower()
231		SIM_uses_GayBerne = SimUsesGayBerne()
232		SIM_uses_EAM = SimUsesEAM()
233		SIM_uses_Shapes = SimUsesShapes()
#	Line 194 | Line 248 | contains
248		integer :: myStatus
249
250		error = 0
251	<
251	>
252		if (.not. havePropertyMap) then
253
254		myStatus = 0
#	Line 239 | Line 293 | contains
293		#endif
294		return
295		end subroutine doReadyCheck
242	–
296
297	+
298		subroutine init_FF(use_RF_c, thisStat)
299
300		logical, intent(in) :: use_RF_c
#	Line 255 | Line 309 | contains
309
310		!! Fortran's version of a cast:
311		FF_uses_RF = use_RF_c
312	<
312	>
313		!! init_FF is called *after* all of the atom types have been
314		!! defined in atype_module using the new_atype subroutine.
315		!!
316		!! this will scan through the known atypes and figure out what
317		!! interactions are used by the force field.
318	<
318	>
319		FF_uses_DirectionalAtoms = .false.
320		FF_uses_LennardJones = .false.
321	<	FF_uses_Electrostatic = .false.
321	>	FF_uses_Electrostatics = .false.
322		FF_uses_Charges = .false.
323		FF_uses_Dipoles = .false.
324		FF_uses_Sticky = .false.
325	+	FF_uses_StickyPower = .false.
326		FF_uses_GayBerne = .false.
327		FF_uses_EAM = .false.
328		FF_uses_Shapes = .false.
329		FF_uses_FLARB = .false.
330	<
330	>
331		call getMatchingElementList(atypes, "is_Directional", .true., &
332		nMatches, MatchList)
333		if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
#	Line 280 | Line 335 | contains
335		call getMatchingElementList(atypes, "is_LennardJones", .true., &
336		nMatches, MatchList)
337		if (nMatches .gt. 0) FF_uses_LennardJones = .true.
338	<
338	>
339		call getMatchingElementList(atypes, "is_Electrostatic", .true., &
340		nMatches, MatchList)
341		if (nMatches .gt. 0) then
342	<	FF_uses_Electrostatic = .true.
342	>	FF_uses_Electrostatics = .true.
343		endif
344
345		call getMatchingElementList(atypes, "is_Charge", .true., &
346		nMatches, MatchList)
347		if (nMatches .gt. 0) then
348	<	FF_uses_charges = .true.
349	<	FF_uses_electrostatic = .true.
348	>	FF_uses_Charges = .true.
349	>	FF_uses_Electrostatics = .true.
350		endif
351	<
351	>
352		call getMatchingElementList(atypes, "is_Dipole", .true., &
353		nMatches, MatchList)
354		if (nMatches .gt. 0) then
355	<	FF_uses_dipoles = .true.
356	<	FF_uses_electrostatic = .true.
355	>	FF_uses_Dipoles = .true.
356	>	FF_uses_Electrostatics = .true.
357		FF_uses_DirectionalAtoms = .true.
358		endif
359	<
359	>
360	>	call getMatchingElementList(atypes, "is_Quadrupole", .true., &
361	>	nMatches, MatchList)
362	>	if (nMatches .gt. 0) then
363	>	FF_uses_Quadrupoles = .true.
364	>	FF_uses_Electrostatics = .true.
365	>	FF_uses_DirectionalAtoms = .true.
366	>	endif
367	>
368		call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
369		MatchList)
370		if (nMatches .gt. 0) then
371		FF_uses_Sticky = .true.
372		FF_uses_DirectionalAtoms = .true.
373		endif
374	+
375	+	call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, &
376	+	MatchList)
377	+	if (nMatches .gt. 0) then
378	+	FF_uses_StickyPower = .true.
379	+	FF_uses_DirectionalAtoms = .true.
380	+	endif
381
382		call getMatchingElementList(atypes, "is_GayBerne", .true., &
383		nMatches, MatchList)
#	Line 315 | Line 385 | contains
385		FF_uses_GayBerne = .true.
386		FF_uses_DirectionalAtoms = .true.
387		endif
388	<
388	>
389		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
390		if (nMatches .gt. 0) FF_uses_EAM = .true.
391	<
391	>
392		call getMatchingElementList(atypes, "is_Shape", .true., &
393		nMatches, MatchList)
394		if (nMatches .gt. 0) then
#	Line 332 | Line 402 | contains
402
403		!! Assume sanity (for the sake of argument)
404		haveSaneForceField = .true.
405	<
405	>
406		!! check to make sure the FF_uses_RF setting makes sense
407	<
407	>
408		if (FF_uses_dipoles) then
409		if (FF_uses_RF) then
410		dielect = getDielect()
#	Line 347 | Line 417 | contains
417		haveSaneForceField = .false.
418		return
419		endif
350	–	endif
351	–
352	–	if (FF_uses_sticky) then
353	–	call check_sticky_FF(my_status)
354	–	if (my_status /= 0) then
355	–	thisStat = -1
356	–	haveSaneForceField = .false.
357	–	return
358	–	end if
420		endif
421
422	+	!sticky module does not contain check_sticky_FF anymore
423	+	!if (FF_uses_sticky) then
424	+	!   call check_sticky_FF(my_status)
425	+	!   if (my_status /= 0) then
426	+	!      thisStat = -1
427	+	!      haveSaneForceField = .false.
428	+	!      return
429	+	!   end if
430	+	!endif
431	+
432		if (FF_uses_EAM) then
433	<	call init_EAM_FF(my_status)
433	>	call init_EAM_FF(my_status)
434		if (my_status /= 0) then
435		write(default_error, *) "init_EAM_FF returned a bad status"
436		thisStat = -1
#	Line 379 | Line 450 | contains
450
451		if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
452		endif
453	<
453	>
454		if (.not. haveNeighborList) then
455		!! Create neighbor lists
456		call expandNeighborList(nLocal, my_status)
#	Line 389 | Line 460 | contains
460		return
461		endif
462		haveNeighborList = .true.
463	<	endif
464	<
463	>	endif
464	>
465		end subroutine init_FF
395	–
466
467	+
468		!! Does force loop over i,j pairs. Calls do_pair to calculates forces.
469		!------------------------------------------------------------->
470	<	subroutine do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
470	>	subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, &
471		do_pot_c, do_stress_c, error)
472		!! Position array provided by C, dimensioned by getNlocal
473		real ( kind = dp ), dimension(3, nLocal) :: q
#	Line 405 | Line 476 | contains
476		!! Rotation Matrix for each long range particle in simulation.
477		real( kind = dp), dimension(9, nLocal) :: A
478		!! Unit vectors for dipoles (lab frame)
479	<	real( kind = dp ), dimension(3,nLocal) :: u_l
479	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
480		!! Force array provided by C, dimensioned by getNlocal
481		real ( kind = dp ), dimension(3,nLocal) :: f
482		!! Torsion array provided by C, dimensioned by getNlocal
#	Line 445 | Line 516 | contains
516		integer :: loopStart, loopEnd, loop
517
518		real(kind=dp) :: listSkin = 1.0
519	<
519	>
520		!! initialize local variables
521	<
521	>
522		#ifdef IS_MPI
523		pot_local = 0.0_dp
524		nAtomsInRow   = getNatomsInRow(plan_atom_row)
#	Line 457 | Line 528 | contains
528		#else
529		natoms = nlocal
530		#endif
531	<
531	>
532		call doReadyCheck(localError)
533		if ( localError .ne. 0 ) then
534		call handleError("do_force_loop", "Not Initialized")
#	Line 465 | Line 536 | contains
536		return
537		end if
538		call zero_work_arrays()
539	<
539	>
540		do_pot = do_pot_c
541		do_stress = do_stress_c
542	<
542	>
543		! Gather all information needed by all force loops:
544	<
544	>
545		#ifdef IS_MPI
546	<
546	>
547		call gather(q, q_Row, plan_atom_row_3d)
548		call gather(q, q_Col, plan_atom_col_3d)
549
550		call gather(q_group, q_group_Row, plan_group_row_3d)
551		call gather(q_group, q_group_Col, plan_group_col_3d)
552	<
552	>
553		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
554	<	call gather(u_l, u_l_Row, plan_atom_row_3d)
555	<	call gather(u_l, u_l_Col, plan_atom_col_3d)
556	<
554	>	call gather(eFrame, eFrame_Row, plan_atom_row_rotation)
555	>	call gather(eFrame, eFrame_Col, plan_atom_col_rotation)
556	>
557		call gather(A, A_Row, plan_atom_row_rotation)
558		call gather(A, A_Col, plan_atom_col_rotation)
559		endif
560	<
560	>
561		#endif
562	<
562	>
563		!! Begin force loop timing:
564		#ifdef PROFILE
565		call cpu_time(forceTimeInitial)
566		nloops = nloops + 1
567		#endif
568	<
568	>
569		loopEnd = PAIR_LOOP
570		if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
571		loopStart = PREPAIR_LOOP
#	Line 509 | Line 580 | contains
580		if (loop .eq. loopStart) then
581		#ifdef IS_MPI
582		call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
583	<	update_nlist)
583	>	update_nlist)
584		#else
585		call checkNeighborList(nGroups, q_group, listSkin, &
586	<	update_nlist)
586	>	update_nlist)
587		#endif
588		endif
589	<
589	>
590		if (update_nlist) then
591		!! save current configuration and construct neighbor list
592		#ifdef IS_MPI
#	Line 526 | Line 597 | contains
597		neighborListSize = size(list)
598		nlist = 0
599		endif
600	<
600	>
601		istart = 1
602		#ifdef IS_MPI
603		iend = nGroupsInRow
#	Line 536 | Line 607 | contains
607		outer: do i = istart, iend
608
609		if (update_nlist) point(i) = nlist + 1
610	<
610	>
611		n_in_i = groupStartRow(i+1) - groupStartRow(i)
612	<
612	>
613		if (update_nlist) then
614		#ifdef IS_MPI
615		jstart = 1
#	Line 553 | Line 624 | contains
624		! make sure group i has neighbors
625		if (jstart .gt. jend) cycle outer
626		endif
627	<
627	>
628		do jnab = jstart, jend
629		if (update_nlist) then
630		j = jnab
#	Line 572 | Line 643 | contains
643		if (rgrpsq < rlistsq) then
644		if (update_nlist) then
645		nlist = nlist + 1
646	<
646	>
647		if (nlist > neighborListSize) then
648		#ifdef IS_MPI
649		call expandNeighborList(nGroupsInRow, listerror)
#	Line 586 | Line 657 | contains
657		end if
658		neighborListSize = size(list)
659		endif
660	<
660	>
661		list(nlist) = j
662		endif
663	<
663	>
664		if (loop .eq. PAIR_LOOP) then
665		vij = 0.0d0
666		fij(1:3) = 0.0d0
667		endif
668	<
668	>
669		call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
670		in_switching_region)
671	<
671	>
672		n_in_j = groupStartCol(j+1) - groupStartCol(j)
673	<
673	>
674		do ia = groupStartRow(i), groupStartRow(i+1)-1
675	<
675	>
676		atom1 = groupListRow(ia)
677	<
677	>
678		inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
679	<
679	>
680		atom2 = groupListCol(jb)
681	<
681	>
682		if (skipThisPair(atom1, atom2)) cycle inner
683
684		if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
#	Line 627 | Line 698 | contains
698		#ifdef IS_MPI
699		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
700		rgrpsq, d_grp, do_pot, do_stress, &
701	<	u_l, A, f, t, pot_local)
701	>	eFrame, A, f, t, pot_local)
702		#else
703		call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
704		rgrpsq, d_grp, do_pot, do_stress, &
705	<	u_l, A, f, t, pot)
705	>	eFrame, A, f, t, pot)
706		#endif
707		else
708		#ifdef IS_MPI
709		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
710		do_pot, &
711	<	u_l, A, f, t, pot_local, vpair, fpair)
711	>	eFrame, A, f, t, pot_local, vpair, fpair)
712		#else
713		call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
714		do_pot,  &
715	<	u_l, A, f, t, pot, vpair, fpair)
715	>	eFrame, A, f, t, pot, vpair, fpair)
716		#endif
717
718		vij = vij + vpair
#	Line 649 | Line 720 | contains
720		endif
721		enddo inner
722		enddo
723	<
723	>
724		if (loop .eq. PAIR_LOOP) then
725		if (in_switching_region) then
726		swderiv = vij*dswdr/rgrp
727		fij(1) = fij(1) + swderiv*d_grp(1)
728		fij(2) = fij(2) + swderiv*d_grp(2)
729		fij(3) = fij(3) + swderiv*d_grp(3)
730	<
730	>
731		do ia=groupStartRow(i), groupStartRow(i+1)-1
732		atom1=groupListRow(ia)
733		mf = mfactRow(atom1)
#	Line 670 | Line 741 | contains
741		f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
742		#endif
743		enddo
744	<
744	>
745		do jb=groupStartCol(j), groupStartCol(j+1)-1
746		atom2=groupListCol(jb)
747		mf = mfactCol(atom2)
#	Line 685 | Line 756 | contains
756		#endif
757		enddo
758		endif
759	<
759	>
760		if (do_stress) call add_stress_tensor(d_grp, fij)
761		endif
762		end if
763		enddo
764		enddo outer
765	<
765	>
766		if (update_nlist) then
767		#ifdef IS_MPI
768		point(nGroupsInRow + 1) = nlist + 1
#	Line 705 | Line 776 | contains
776		update_nlist = .false.
777		endif
778		endif
779	<
779	>
780		if (loop .eq. PREPAIR_LOOP) then
781		call do_preforce(nlocal, pot)
782		endif
783	<
783	>
784		enddo
785	<
785	>
786		!! Do timing
787		#ifdef PROFILE
788		call cpu_time(forceTimeFinal)
789		forceTime = forceTime + forceTimeFinal - forceTimeInitial
790		#endif
791	<
791	>
792		#ifdef IS_MPI
793		!!distribute forces
794	<
794	>
795		f_temp = 0.0_dp
796		call scatter(f_Row,f_temp,plan_atom_row_3d)
797		do i = 1,nlocal
798		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
799		end do
800	<
800	>
801		f_temp = 0.0_dp
802		call scatter(f_Col,f_temp,plan_atom_col_3d)
803		do i = 1,nlocal
804		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
805		end do
806	<
806	>
807		if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then
808		t_temp = 0.0_dp
809		call scatter(t_Row,t_temp,plan_atom_row_3d)
#	Line 741 | Line 812 | contains
812		end do
813		t_temp = 0.0_dp
814		call scatter(t_Col,t_temp,plan_atom_col_3d)
815	<
815	>
816		do i = 1,nlocal
817		t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
818		end do
819		endif
820	<
820	>
821		if (do_pot) then
822		! scatter/gather pot_row into the members of my column
823		call scatter(pot_Row, pot_Temp, plan_atom_row)
824	<
824	>
825		! scatter/gather pot_local into all other procs
826		! add resultant to get total pot
827		do i = 1, nlocal
828		pot_local = pot_local + pot_Temp(i)
829		enddo
830	<
830	>
831		pot_Temp = 0.0_DP
832	<
832	>
833		call scatter(pot_Col, pot_Temp, plan_atom_col)
834		do i = 1, nlocal
835		pot_local = pot_local + pot_Temp(i)
836		enddo
837	<
837	>
838		endif
839		#endif
840	<
840	>
841		if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
842	<
842	>
843		if (FF_uses_RF .and. SIM_uses_RF) then
844	<
844	>
845		#ifdef IS_MPI
846		call scatter(rf_Row,rf,plan_atom_row_3d)
847		call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
#	Line 778 | Line 849 | contains
849		rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
850		end do
851		#endif
852	<
852	>
853		do i = 1, nLocal
854	<
854	>
855		rfpot = 0.0_DP
856		#ifdef IS_MPI
857		me_i = atid_row(i)
858		#else
859		me_i = atid(i)
860		#endif
861	<
861	>
862		if (PropertyMap(me_i)%is_Dipole) then
863	<
863	>
864		mu_i = getDipoleMoment(me_i)
865	<
865	>
866		!! The reaction field needs to include a self contribution
867		!! to the field:
868	<	call accumulate_self_rf(i, mu_i, u_l)
868	>	call accumulate_self_rf(i, mu_i, eFrame)
869		!! Get the reaction field contribution to the
870		!! potential and torques:
871	<	call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
871	>	call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
872		#ifdef IS_MPI
873		pot_local = pot_local + rfpot
874		#else
875		pot = pot + rfpot
876	<
876	>
877		#endif
878	<	endif
878	>	endif
879		enddo
880		endif
881		endif
882	<
883	<
882	>
883	>
884		#ifdef IS_MPI
885	<
885	>
886		if (do_pot) then
887		pot = pot + pot_local
888		!! we assume the c code will do the allreduce to get the total potential
889		!! we could do it right here if we needed to...
890		endif
891	<
891	>
892		if (do_stress) then
893		call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
894		mpi_comm_world,mpi_err)
895		call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
896		mpi_comm_world,mpi_err)
897		endif
898	<
898	>
899		#else
900	<
900	>
901		if (do_stress) then
902		tau = tau_Temp
903		virial = virial_Temp
904		endif
905	<
905	>
906		#endif
907	<
907	>
908		end subroutine do_force_loop
909	<
909	>
910		subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
911	<	u_l, A, f, t, pot, vpair, fpair)
911	>	eFrame, A, f, t, pot, vpair, fpair)
912
913		real( kind = dp ) :: pot, vpair, sw
914		real( kind = dp ), dimension(3) :: fpair
915		real( kind = dp ), dimension(nLocal)   :: mfact
916	<	real( kind = dp ), dimension(3,nLocal) :: u_l
916	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
917		real( kind = dp ), dimension(9,nLocal) :: A
918		real( kind = dp ), dimension(3,nLocal) :: f
919		real( kind = dp ), dimension(3,nLocal) :: t
#	Line 852 | Line 923 | contains
923		real ( kind = dp ), intent(inout) :: rijsq
924		real ( kind = dp )                :: r
925		real ( kind = dp ), intent(inout) :: d(3)
926	+	real ( kind = dp ) :: ebalance
927		integer :: me_i, me_j
928
929		r = sqrt(rijsq)
#	Line 865 | Line 937 | contains
937		me_i = atid(i)
938		me_j = atid(j)
939		#endif
940	<
940	>
941	>	!    write(*,*) i, j, me_i, me_j
942	>
943		if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then
944	<
944	>
945		if ( PropertyMap(me_i)%is_LennardJones .and. &
946		PropertyMap(me_j)%is_LennardJones ) then
947		call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
948		endif
949	<
949	>
950		endif
951	<
952	<	if (FF_uses_charges .and. SIM_uses_charges) then
953	<
954	<	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
955	<	call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
956	<	pot, f, do_pot)
951	>
952	>	if (FF_uses_Electrostatics .and. SIM_uses_Electrostatics) then
953	>
954	>	if (PropertyMap(me_i)%is_Electrostatic .and. &
955	>	PropertyMap(me_j)%is_Electrostatic) then
956	>	call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
957	>	pot, eFrame, f, t, do_pot, ebalance)
958		endif
959	<
960	<	endif
961	<
962	<	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
963	<
964	<	if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then
965	<	call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
966	<	pot, u_l, f, t, do_pot)
892	<	if (FF_uses_RF .and. SIM_uses_RF) then
893	<	call accumulate_rf(i, j, r, u_l, sw)
894	<	call rf_correct_forces(i, j, d, r, u_l, sw, f, fpair)
959	>
960	>	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
961	>	if ( PropertyMap(me_i)%is_Dipole .and. &
962	>	PropertyMap(me_j)%is_Dipole) then
963	>	if (FF_uses_RF .and. SIM_uses_RF) then
964	>	call accumulate_rf(i, j, r, eFrame, sw)
965	>	call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
966	>	endif
967		endif
968		endif
897	–
969		endif
970
971	+
972		if (FF_uses_Sticky .and. SIM_uses_sticky) then
973
974		if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
975		call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
976		pot, A, f, t, do_pot)
977		endif
978	<
978	>
979		endif
980
981	<
981	>	if (FF_uses_StickyPower .and. SIM_uses_stickypower) then
982	>	if ( PropertyMap(me_i)%is_StickyPower .and. &
983	>	PropertyMap(me_j)%is_StickyPower) then
984	>	call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
985	>	pot, A, f, t, do_pot, ebalance)
986	>	endif
987	>	endif
988	>
989		if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then
990	<
990	>
991		if ( PropertyMap(me_i)%is_GayBerne .and. &
992		PropertyMap(me_j)%is_GayBerne) then
993		call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
994	<	pot, u_l, f, t, do_pot)
994	>	pot, A, f, t, do_pot)
995		endif
996	<
996	>
997		endif
998	<
998	>
999		if (FF_uses_EAM .and. SIM_uses_EAM) then
1000	<
1000	>
1001		if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
1002		call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1003		do_pot)
1004		endif
1005	<
1005	>
1006		endif
1007
1008	+
1009	+	!    write(*,*) PropertyMap(me_i)%is_Shape,PropertyMap(me_j)%is_Shape
1010	+
1011		if (FF_uses_Shapes .and. SIM_uses_Shapes) then
1012		if ( PropertyMap(me_i)%is_Shape .and. &
1013		PropertyMap(me_j)%is_Shape ) then
1014		call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1015		pot, A, f, t, do_pot)
1016		endif
1017	<
1017	>	if ( (PropertyMap(me_i)%is_Shape .and. &
1018	>	PropertyMap(me_j)%is_LennardJones) .or. &
1019	>	(PropertyMap(me_i)%is_LennardJones .and. &
1020	>	PropertyMap(me_j)%is_Shape) ) then
1021	>	call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1022	>	pot, A, f, t, do_pot)
1023	>	endif
1024		endif
1025	<
1025	>
1026		end subroutine do_pair
1027
1028		subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1029	<	do_pot, do_stress, u_l, A, f, t, pot)
1029	>	do_pot, do_stress, eFrame, A, f, t, pot)
1030
1031	<	real( kind = dp ) :: pot, sw
1032	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1033	<	real (kind=dp), dimension(9,nLocal) :: A
1034	<	real (kind=dp), dimension(3,nLocal) :: f
1035	<	real (kind=dp), dimension(3,nLocal) :: t
948	<
949	<	logical, intent(inout) :: do_pot, do_stress
950	<	integer, intent(in) :: i, j
951	<	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
952	<	real ( kind = dp )                :: r, rc
953	<	real ( kind = dp ), intent(inout) :: d(3), dc(3)
954	<
955	<	logical :: is_EAM_i, is_EAM_j
956	<
957	<	integer :: me_i, me_j
958	<
1031	>	real( kind = dp ) :: pot, sw
1032	>	real( kind = dp ), dimension(9,nLocal) :: eFrame
1033	>	real (kind=dp), dimension(9,nLocal) :: A
1034	>	real (kind=dp), dimension(3,nLocal) :: f
1035	>	real (kind=dp), dimension(3,nLocal) :: t
1036
1037	+	logical, intent(inout) :: do_pot, do_stress
1038	+	integer, intent(in) :: i, j
1039	+	real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1040	+	real ( kind = dp )                :: r, rc
1041	+	real ( kind = dp ), intent(inout) :: d(3), dc(3)
1042	+
1043	+	logical :: is_EAM_i, is_EAM_j
1044	+
1045	+	integer :: me_i, me_j
1046	+
1047	+
1048		r = sqrt(rijsq)
1049		if (SIM_uses_molecular_cutoffs) then
1050		rc = sqrt(rcijsq)
1051		else
1052		rc = r
1053		endif
966	–
1054
1055	+
1056		#ifdef IS_MPI
1057	<	me_i = atid_row(i)
1058	<	me_j = atid_col(j)
1057	>	me_i = atid_row(i)
1058	>	me_j = atid_col(j)
1059		#else
1060	<	me_i = atid(i)
1061	<	me_j = atid(j)
1060	>	me_i = atid(i)
1061	>	me_j = atid(j)
1062		#endif
1063	<
1064	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1065	<
1066	<	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1067	<	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1068	<
1069	<	endif
1070	<
1071	<	end subroutine do_prepair
1072	<
1073	<
1074	<	subroutine do_preforce(nlocal,pot)
1075	<	integer :: nlocal
1076	<	real( kind = dp ) :: pot
1077	<
1078	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1079	<	call calc_EAM_preforce_Frho(nlocal,pot)
1080	<	endif
1081	<
1082	<
1083	<	end subroutine do_preforce
1084	<
1085	<
1086	<	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1087	<
1088	<	real (kind = dp), dimension(3) :: q_i
1089	<	real (kind = dp), dimension(3) :: q_j
1090	<	real ( kind = dp ), intent(out) :: r_sq
1091	<	real( kind = dp ) :: d(3), scaled(3)
1092	<	integer i
1093	<
1094	<	d(1:3) = q_j(1:3) - q_i(1:3)
1095	<
1096	<	! Wrap back into periodic box if necessary
1097	<	if ( SIM_uses_PBC ) then
1098	<
1099	<	if( .not.boxIsOrthorhombic ) then
1100	<	! calc the scaled coordinates.
1101	<
1102	<	scaled = matmul(HmatInv, d)
1103	<
1104	<	! wrap the scaled coordinates
1105	<
1106	<	scaled = scaled  - anint(scaled)
1107	<
1108	<
1109	<	! calc the wrapped real coordinates from the wrapped scaled
1110	<	! coordinates
1111	<
1112	<	d = matmul(Hmat,scaled)
1113	<
1114	<	else
1115	<	! calc the scaled coordinates.
1116	<
1117	<	do i = 1, 3
1118	<	scaled(i) = d(i) * HmatInv(i,i)
1119	<
1120	<	! wrap the scaled coordinates
1121	<
1122	<	scaled(i) = scaled(i) - anint(scaled(i))
1123	<
1124	<	! calc the wrapped real coordinates from the wrapped scaled
1125	<	! coordinates
1126	<
1127	<	d(i) = scaled(i)*Hmat(i,i)
1128	<	enddo
1129	<	endif
1130	<
1131	<	endif
1132	<
1133	<	r_sq = dot_product(d,d)
1134	<
1135	<	end subroutine get_interatomic_vector
1136	<
1137	<	subroutine zero_work_arrays()
1138	<
1063	>
1064	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1065	>
1066	>	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1067	>	call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1068	>
1069	>	endif
1070	>
1071	>	end subroutine do_prepair
1072	>
1073	>
1074	>	subroutine do_preforce(nlocal,pot)
1075	>	integer :: nlocal
1076	>	real( kind = dp ) :: pot
1077	>
1078	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1079	>	call calc_EAM_preforce_Frho(nlocal,pot)
1080	>	endif
1081	>
1082	>
1083	>	end subroutine do_preforce
1084	>
1085	>
1086	>	subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
1087	>
1088	>	real (kind = dp), dimension(3) :: q_i
1089	>	real (kind = dp), dimension(3) :: q_j
1090	>	real ( kind = dp ), intent(out) :: r_sq
1091	>	real( kind = dp ) :: d(3), scaled(3)
1092	>	integer i
1093	>
1094	>	d(1:3) = q_j(1:3) - q_i(1:3)
1095	>
1096	>	! Wrap back into periodic box if necessary
1097	>	if ( SIM_uses_PBC ) then
1098	>
1099	>	if( .not.boxIsOrthorhombic ) then
1100	>	! calc the scaled coordinates.
1101	>
1102	>	scaled = matmul(HmatInv, d)
1103	>
1104	>	! wrap the scaled coordinates
1105	>
1106	>	scaled = scaled  - anint(scaled)
1107	>
1108	>
1109	>	! calc the wrapped real coordinates from the wrapped scaled
1110	>	! coordinates
1111	>
1112	>	d = matmul(Hmat,scaled)
1113	>
1114	>	else
1115	>	! calc the scaled coordinates.
1116	>
1117	>	do i = 1, 3
1118	>	scaled(i) = d(i) * HmatInv(i,i)
1119	>
1120	>	! wrap the scaled coordinates
1121	>
1122	>	scaled(i) = scaled(i) - anint(scaled(i))
1123	>
1124	>	! calc the wrapped real coordinates from the wrapped scaled
1125	>	! coordinates
1126	>
1127	>	d(i) = scaled(i)*Hmat(i,i)
1128	>	enddo
1129	>	endif
1130	>
1131	>	endif
1132	>
1133	>	r_sq = dot_product(d,d)
1134	>
1135	>	end subroutine get_interatomic_vector
1136	>
1137	>	subroutine zero_work_arrays()
1138	>
1139		#ifdef IS_MPI
1052	–
1053	–	q_Row = 0.0_dp
1054	–	q_Col = 0.0_dp
1140
1141	<	q_group_Row = 0.0_dp
1142	<	q_group_Col = 0.0_dp
1143	<
1144	<	u_l_Row = 0.0_dp
1145	<	u_l_Col = 0.0_dp
1146	<
1147	<	A_Row = 0.0_dp
1148	<	A_Col = 0.0_dp
1149	<
1150	<	f_Row = 0.0_dp
1151	<	f_Col = 0.0_dp
1152	<	f_Temp = 0.0_dp
1153	<
1154	<	t_Row = 0.0_dp
1155	<	t_Col = 0.0_dp
1156	<	t_Temp = 0.0_dp
1157	<
1158	<	pot_Row = 0.0_dp
1159	<	pot_Col = 0.0_dp
1160	<	pot_Temp = 0.0_dp
1161	<
1162	<	rf_Row = 0.0_dp
1163	<	rf_Col = 0.0_dp
1164	<	rf_Temp = 0.0_dp
1165	<
1141	>	q_Row = 0.0_dp
1142	>	q_Col = 0.0_dp
1143	>
1144	>	q_group_Row = 0.0_dp
1145	>	q_group_Col = 0.0_dp
1146	>
1147	>	eFrame_Row = 0.0_dp
1148	>	eFrame_Col = 0.0_dp
1149	>
1150	>	A_Row = 0.0_dp
1151	>	A_Col = 0.0_dp
1152	>
1153	>	f_Row = 0.0_dp
1154	>	f_Col = 0.0_dp
1155	>	f_Temp = 0.0_dp
1156	>
1157	>	t_Row = 0.0_dp
1158	>	t_Col = 0.0_dp
1159	>	t_Temp = 0.0_dp
1160	>
1161	>	pot_Row = 0.0_dp
1162	>	pot_Col = 0.0_dp
1163	>	pot_Temp = 0.0_dp
1164	>
1165	>	rf_Row = 0.0_dp
1166	>	rf_Col = 0.0_dp
1167	>	rf_Temp = 0.0_dp
1168	>
1169		#endif
1170	<
1171	<	if (FF_uses_EAM .and. SIM_uses_EAM) then
1172	<	call clean_EAM()
1173	<	endif
1174	<
1175	<	rf = 0.0_dp
1176	<	tau_Temp = 0.0_dp
1177	<	virial_Temp = 0.0_dp
1178	<	end subroutine zero_work_arrays
1179	<
1180	<	function skipThisPair(atom1, atom2) result(skip_it)
1181	<	integer, intent(in) :: atom1
1182	<	integer, intent(in), optional :: atom2
1183	<	logical :: skip_it
1184	<	integer :: unique_id_1, unique_id_2
1185	<	integer :: me_i,me_j
1186	<	integer :: i
1187	<
1188	<	skip_it = .false.
1189	<
1190	<	!! there are a number of reasons to skip a pair or a particle
1191	<	!! mostly we do this to exclude atoms who are involved in short
1192	<	!! range interactions (bonds, bends, torsions), but we also need
1193	<	!! to exclude some overcounted interactions that result from
1194	<	!! the parallel decomposition
1195	<
1170	>
1171	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1172	>	call clean_EAM()
1173	>	endif
1174	>
1175	>	rf = 0.0_dp
1176	>	tau_Temp = 0.0_dp
1177	>	virial_Temp = 0.0_dp
1178	>	end subroutine zero_work_arrays
1179	>
1180	>	function skipThisPair(atom1, atom2) result(skip_it)
1181	>	integer, intent(in) :: atom1
1182	>	integer, intent(in), optional :: atom2
1183	>	logical :: skip_it
1184	>	integer :: unique_id_1, unique_id_2
1185	>	integer :: me_i,me_j
1186	>	integer :: i
1187	>
1188	>	skip_it = .false.
1189	>
1190	>	!! there are a number of reasons to skip a pair or a particle
1191	>	!! mostly we do this to exclude atoms who are involved in short
1192	>	!! range interactions (bonds, bends, torsions), but we also need
1193	>	!! to exclude some overcounted interactions that result from
1194	>	!! the parallel decomposition
1195	>
1196		#ifdef IS_MPI
1197	<	!! in MPI, we have to look up the unique IDs for each atom
1198	<	unique_id_1 = AtomRowToGlobal(atom1)
1197	>	!! in MPI, we have to look up the unique IDs for each atom
1198	>	unique_id_1 = AtomRowToGlobal(atom1)
1199		#else
1200	<	!! in the normal loop, the atom numbers are unique
1201	<	unique_id_1 = atom1
1200	>	!! in the normal loop, the atom numbers are unique
1201	>	unique_id_1 = atom1
1202		#endif
1203	<
1204	<	!! We were called with only one atom, so just check the global exclude
1205	<	!! list for this atom
1206	<	if (.not. present(atom2)) then
1207	<	do i = 1, nExcludes_global
1208	<	if (excludesGlobal(i) == unique_id_1) then
1209	<	skip_it = .true.
1210	<	return
1211	<	end if
1212	<	end do
1213	<	return
1214	<	end if
1215	<
1203	>
1204	>	!! We were called with only one atom, so just check the global exclude
1205	>	!! list for this atom
1206	>	if (.not. present(atom2)) then
1207	>	do i = 1, nExcludes_global
1208	>	if (excludesGlobal(i) == unique_id_1) then
1209	>	skip_it = .true.
1210	>	return
1211	>	end if
1212	>	end do
1213	>	return
1214	>	end if
1215	>
1216		#ifdef IS_MPI
1217	<	unique_id_2 = AtomColToGlobal(atom2)
1217	>	unique_id_2 = AtomColToGlobal(atom2)
1218		#else
1219	<	unique_id_2 = atom2
1219	>	unique_id_2 = atom2
1220		#endif
1221	<
1221	>
1222		#ifdef IS_MPI
1223	<	!! this situation should only arise in MPI simulations
1224	<	if (unique_id_1 == unique_id_2) then
1225	<	skip_it = .true.
1226	<	return
1227	<	end if
1228	<
1229	<	!! this prevents us from doing the pair on multiple processors
1230	<	if (unique_id_1 < unique_id_2) then
1231	<	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1232	<	skip_it = .true.
1233	<	return
1234	<	endif
1235	<	else
1236	<	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1237	<	skip_it = .true.
1238	<	return
1239	<	endif
1240	<	endif
1223	>	!! this situation should only arise in MPI simulations
1224	>	if (unique_id_1 == unique_id_2) then
1225	>	skip_it = .true.
1226	>	return
1227	>	end if
1228	>
1229	>	!! this prevents us from doing the pair on multiple processors
1230	>	if (unique_id_1 < unique_id_2) then
1231	>	if (mod(unique_id_1 + unique_id_2,2) == 0) then
1232	>	skip_it = .true.
1233	>	return
1234	>	endif
1235	>	else
1236	>	if (mod(unique_id_1 + unique_id_2,2) == 1) then
1237	>	skip_it = .true.
1238	>	return
1239	>	endif
1240	>	endif
1241		#endif
1242	<
1243	<	!! the rest of these situations can happen in all simulations:
1244	<	do i = 1, nExcludes_global
1245	<	if ((excludesGlobal(i) == unique_id_1) .or. &
1246	<	(excludesGlobal(i) == unique_id_2)) then
1247	<	skip_it = .true.
1248	<	return
1249	<	endif
1250	<	enddo
1251	<
1252	<	do i = 1, nSkipsForAtom(atom1)
1253	<	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1254	<	skip_it = .true.
1255	<	return
1256	<	endif
1257	<	end do
1258	<
1259	<	return
1260	<	end function skipThisPair
1261	<
1262	<	function FF_UsesDirectionalAtoms() result(doesit)
1263	<	logical :: doesit
1264	<	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1265	<	FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes
1266	<	end function FF_UsesDirectionalAtoms
1267	<
1268	<	function FF_RequiresPrepairCalc() result(doesit)
1269	<	logical :: doesit
1270	<	doesit = FF_uses_EAM
1271	<	end function FF_RequiresPrepairCalc
1272	<
1273	<	function FF_RequiresPostpairCalc() result(doesit)
1274	<	logical :: doesit
1275	<	doesit = FF_uses_RF
1276	<	end function FF_RequiresPostpairCalc
1277	<
1242	>
1243	>	!! the rest of these situations can happen in all simulations:
1244	>	do i = 1, nExcludes_global
1245	>	if ((excludesGlobal(i) == unique_id_1) .or. &
1246	>	(excludesGlobal(i) == unique_id_2)) then
1247	>	skip_it = .true.
1248	>	return
1249	>	endif
1250	>	enddo
1251	>
1252	>	do i = 1, nSkipsForAtom(atom1)
1253	>	if (skipsForAtom(atom1, i) .eq. unique_id_2) then
1254	>	skip_it = .true.
1255	>	return
1256	>	endif
1257	>	end do
1258	>
1259	>	return
1260	>	end function skipThisPair
1261	>
1262	>	function FF_UsesDirectionalAtoms() result(doesit)
1263	>	logical :: doesit
1264	>	doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1265	>	FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1266	>	FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes
1267	>	end function FF_UsesDirectionalAtoms
1268	>
1269	>	function FF_RequiresPrepairCalc() result(doesit)
1270	>	logical :: doesit
1271	>	doesit = FF_uses_EAM
1272	>	end function FF_RequiresPrepairCalc
1273	>
1274	>	function FF_RequiresPostpairCalc() result(doesit)
1275	>	logical :: doesit
1276	>	doesit = FF_uses_RF
1277	>	end function FF_RequiresPostpairCalc
1278	>
1279		#ifdef PROFILE
1280	<	function getforcetime() result(totalforcetime)
1281	<	real(kind=dp) :: totalforcetime
1282	<	totalforcetime = forcetime
1283	<	end function getforcetime
1280	>	function getforcetime() result(totalforcetime)
1281	>	real(kind=dp) :: totalforcetime
1282	>	totalforcetime = forcetime
1283	>	end function getforcetime
1284		#endif
1196	–
1197	–	!! This cleans componets of force arrays belonging only to fortran
1285
1286	<	subroutine add_stress_tensor(dpair, fpair)
1200	<
1201	<	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1202	<
1203	<	! because the d vector is the rj - ri vector, and
1204	<	! because fx, fy, fz are the force on atom i, we need a
1205	<	! negative sign here:
1206	<
1207	<	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1208	<	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1209	<	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1210	<	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1211	<	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1212	<	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1213	<	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1214	<	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1215	<	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1216	<
1217	<	virial_Temp = virial_Temp + &
1218	<	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1219	<
1220	<	end subroutine add_stress_tensor
1221	<
1222	<	end module doForces
1286	>	!! This cleans componets of force arrays belonging only to fortran
1287
1288	<	!! Interfaces for C programs to module....
1288	>	subroutine add_stress_tensor(dpair, fpair)
1289
1290	<	subroutine initFortranFF(use_RF_c, thisStat)
1227	<	use doForces, ONLY: init_FF
1228	<	logical, intent(in) :: use_RF_c
1290	>	real( kind = dp ), dimension(3), intent(in) :: dpair, fpair
1291
1292	<	integer, intent(out) :: thisStat
1293	<	call init_FF(use_RF_c, thisStat)
1292	>	! because the d vector is the rj - ri vector, and
1293	>	! because fx, fy, fz are the force on atom i, we need a
1294	>	! negative sign here:
1295
1296	<	end subroutine initFortranFF
1296	>	tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1)
1297	>	tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2)
1298	>	tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3)
1299	>	tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1)
1300	>	tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2)
1301	>	tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3)
1302	>	tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1)
1303	>	tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2)
1304	>	tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3)
1305
1306	<	subroutine doForceloop(q, q_group, A, u_l, f, t, tau, pot, &
1307	<	do_pot_c, do_stress_c, error)
1237	<
1238	<	use definitions, ONLY: dp
1239	<	use simulation
1240	<	use doForces, ONLY: do_force_loop
1241	<	!! Position array provided by C, dimensioned by getNlocal
1242	<	real ( kind = dp ), dimension(3, nLocal) :: q
1243	<	!! molecular center-of-mass position array
1244	<	real ( kind = dp ), dimension(3, nGroups) :: q_group
1245	<	!! Rotation Matrix for each long range particle in simulation.
1246	<	real( kind = dp), dimension(9, nLocal) :: A
1247	<	!! Unit vectors for dipoles (lab frame)
1248	<	real( kind = dp ), dimension(3,nLocal) :: u_l
1249	<	!! Force array provided by C, dimensioned by getNlocal
1250	<	real ( kind = dp ), dimension(3,nLocal) :: f
1251	<	!! Torsion array provided by C, dimensioned by getNlocal
1252	<	real( kind = dp ), dimension(3,nLocal) :: t
1306	>	virial_Temp = virial_Temp + &
1307	>	(tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
1308
1309	<	!! Stress Tensor
1310	<	real( kind = dp), dimension(9) :: tau
1311	<	real ( kind = dp ) :: pot
1257	<	logical ( kind = 2) :: do_pot_c, do_stress_c
1258	<	integer :: error
1259	<
1260	<	call do_force_loop(q, q_group, A, u_l, f, t, tau, pot, &
1261	<	do_pot_c, do_stress_c, error)
1262	<
1263	<	end subroutine doForceloop
1309	>	end subroutine add_stress_tensor
1310	>
1311	>	end module doForces

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