[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/do

Comparing trunk/OOPSE/libmdtools/do_Forces.F90 (file contents):
Revision 891 by mmeineke, Fri Dec 19 20:36:35 2003 UTC vs.
Revision 1132 by tim, Sat Apr 24 04:31:36 2004 UTC

#	Line 4 \| Line 4
4
5		!! @author Charles F. Vardeman II
6		!! @author Matthew Meineke
7	<	!! @version $Id: do_Forces.F90,v 1.40 2003-12-19 20:36:35 mmeineke Exp $, $Date: 2003-12-19 20:36:35 $, $Name: not supported by cvs2svn $, $Revision: 1.40 $
7	>	!! @version $Id: do_Forces.F90,v 1.51 2004-04-24 04:31:36 tim Exp $, $Date: 2004-04-24 04:31:36 $, $Name: not supported by cvs2svn $, $Revision: 1.51 $
8
9		module do_Forces
10		use force_globals
#	Line 15 \| Line 15 \| module do_Forces
15		use lj
16		use sticky_pair
17		use dipole_dipole
18	+	use charge_charge
19		use reaction_field
20		use gb_pair
21		use vector_class
#	Line 30 \| Line 31 \| module do_Forces
31		#define __FORTRAN90
32		#include "fForceField.h"
33
34	<	logical, save :: do_forces_initialized = .false., haveRlist = .false.
34	>	logical, save :: haveRlist = .false.
35	>	logical, save :: haveNeighborList = .false.
36		logical, save :: havePolicies = .false.
37	+	logical, save :: haveSIMvariables = .false.
38	+	logical, save :: havePropertyMap = .false.
39	+	logical, save :: haveSaneForceField = .false.
40		logical, save :: FF_uses_LJ
41		logical, save :: FF_uses_sticky
42	+	logical, save :: FF_uses_charges
43		logical, save :: FF_uses_dipoles
44		logical, save :: FF_uses_RF
45		logical, save :: FF_uses_GB
46		logical, save :: FF_uses_EAM
47	+	logical, save :: SIM_uses_LJ
48	+	logical, save :: SIM_uses_sticky
49	+	logical, save :: SIM_uses_charges
50	+	logical, save :: SIM_uses_dipoles
51	+	logical, save :: SIM_uses_RF
52	+	logical, save :: SIM_uses_GB
53	+	logical, save :: SIM_uses_EAM
54	+	logical, save :: SIM_requires_postpair_calc
55	+	logical, save :: SIM_requires_prepair_calc
56	+	logical, save :: SIM_uses_directional_atoms
57	+	logical, save :: SIM_uses_PBC
58
59		real(kind=dp), save :: rlist, rlistsq
60
#	Line 45 \| Line 62 \| module do_Forces
62		public :: do_force_loop
63		public :: setRlistDF
64
65	+
66		#ifdef PROFILE
67		public :: getforcetime
68		real, save :: forceTime = 0
#	Line 52 \| Line 70 \| contains
70		integer :: nLoops
71		#endif
72
73	+	type :: Properties
74	+	logical :: is_lj = .false.
75	+	logical :: is_sticky = .false.
76	+	logical :: is_dp = .false.
77	+	logical :: is_gb = .false.
78	+	logical :: is_eam = .false.
79	+	logical :: is_charge = .false.
80	+	real(kind=DP) :: charge = 0.0_DP
81	+	real(kind=DP) :: dipole_moment = 0.0_DP
82	+	end type Properties
83	+
84	+	type(Properties), dimension(:),allocatable :: PropertyMap
85	+
86		contains
87
88		subroutine setRlistDF( this_rlist )
#	Line 62 \| Line 93 \| contains
93		rlistsq = rlist * rlist
94
95		haveRlist = .true.
65	–	if( havePolicies ) do_forces_initialized = .true.
96
97		end subroutine setRlistDF
98	+
99	+	subroutine createPropertyMap(status)
100	+	integer :: nAtypes
101	+	integer :: status
102	+	integer :: i
103	+	logical :: thisProperty
104	+	real (kind=DP) :: thisDPproperty
105	+
106	+	status = 0
107	+
108	+	nAtypes = getSize(atypes)
109	+
110	+	if (nAtypes == 0) then
111	+	status = -1
112	+	return
113	+	end if
114	+
115	+	if (.not. allocated(PropertyMap)) then
116	+	allocate(PropertyMap(nAtypes))
117	+	endif
118	+
119	+	do i = 1, nAtypes
120	+	call getElementProperty(atypes, i, "is_LJ", thisProperty)
121	+	PropertyMap(i)%is_LJ = thisProperty
122	+
123	+	call getElementProperty(atypes, i, "is_Charge", thisProperty)
124	+	PropertyMap(i)%is_Charge = thisProperty
125	+
126	+	if (thisProperty) then
127	+	call getElementProperty(atypes, i, "charge", thisDPproperty)
128	+	PropertyMap(i)%charge = thisDPproperty
129	+	endif
130	+
131	+	call getElementProperty(atypes, i, "is_DP", thisProperty)
132	+	PropertyMap(i)%is_DP = thisProperty
133	+
134	+	if (thisProperty) then
135	+	call getElementProperty(atypes, i, "dipole_moment", thisDPproperty)
136	+	PropertyMap(i)%dipole_moment = thisDPproperty
137	+	endif
138	+
139	+	call getElementProperty(atypes, i, "is_Sticky", thisProperty)
140	+	PropertyMap(i)%is_Sticky = thisProperty
141	+	call getElementProperty(atypes, i, "is_GB", thisProperty)
142	+	PropertyMap(i)%is_GB = thisProperty
143	+	call getElementProperty(atypes, i, "is_EAM", thisProperty)
144	+	PropertyMap(i)%is_EAM = thisProperty
145	+	end do
146	+
147	+	havePropertyMap = .true.
148	+
149	+	end subroutine createPropertyMap
150	+
151	+	subroutine setSimVariables()
152	+	SIM_uses_LJ = SimUsesLJ()
153	+	SIM_uses_sticky = SimUsesSticky()
154	+	SIM_uses_charges = SimUsesCharges()
155	+	SIM_uses_dipoles = SimUsesDipoles()
156	+	SIM_uses_RF = SimUsesRF()
157	+	SIM_uses_GB = SimUsesGB()
158	+	SIM_uses_EAM = SimUsesEAM()
159	+	SIM_requires_postpair_calc = SimRequiresPostpairCalc()
160	+	SIM_requires_prepair_calc = SimRequiresPrepairCalc()
161	+	SIM_uses_directional_atoms = SimUsesDirectionalAtoms()
162	+	SIM_uses_PBC = SimUsesPBC()
163	+
164	+	haveSIMvariables = .true.
165	+
166	+	return
167	+	end subroutine setSimVariables
168
169	+	subroutine doReadyCheck(error)
170	+	integer, intent(out) :: error
171	+
172	+	integer :: myStatus
173	+
174	+	error = 0
175	+
176	+	if (.not. havePropertyMap) then
177	+
178	+	myStatus = 0
179	+
180	+	call createPropertyMap(myStatus)
181	+
182	+	if (myStatus .ne. 0) then
183	+	write(default_error, *) 'createPropertyMap failed in do_Forces!'
184	+	error = -1
185	+	return
186	+	endif
187	+	endif
188	+
189	+	if (.not. haveSIMvariables) then
190	+	call setSimVariables()
191	+	endif
192	+
193	+	if (.not. haveRlist) then
194	+	write(default_error, *) 'rList has not been set in do_Forces!'
195	+	error = -1
196	+	return
197	+	endif
198	+
199	+	if (SIM_uses_LJ .and. FF_uses_LJ) then
200	+	if (.not. havePolicies) then
201	+	write(default_error, *) 'LJ mixing Policies have not been set in do_Forces!'
202	+	error = -1
203	+	return
204	+	endif
205	+	endif
206	+
207	+	if (.not. haveNeighborList) then
208	+	write(default_error, *) 'neighbor list has not been initialized in do_Forces!'
209	+	error = -1
210	+	return
211	+	end if
212	+
213	+	if (.not. haveSaneForceField) then
214	+	write(default_error, *) 'Force Field is not sane in do_Forces!'
215	+	error = -1
216	+	return
217	+	end if
218	+
219	+	#ifdef IS_MPI
220	+	if (.not. isMPISimSet()) then
221	+	write(default_error,*) "ERROR: mpiSimulation has not been initialized!"
222	+	error = -1
223	+	return
224	+	endif
225	+	#endif
226	+	return
227	+	end subroutine doReadyCheck
228	+
229	+
230		subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat)
231
232		integer, intent(in) :: LJMIXPOLICY
#	Line 90 \| Line 251 \| contains
251
252		FF_uses_LJ = .false.
253		FF_uses_sticky = .false.
254	+	FF_uses_charges = .false.
255		FF_uses_dipoles = .false.
256		FF_uses_GB = .false.
257		FF_uses_EAM = .false.
258
259		call getMatchingElementList(atypes, "is_LJ", .true., nMatches, MatchList)
260		if (nMatches .gt. 0) FF_uses_LJ = .true.
261	<
261	>
262	>	call getMatchingElementList(atypes, "is_Charge", .true., nMatches, MatchList)
263	>	if (nMatches .gt. 0) FF_uses_charges = .true.
264	>
265		call getMatchingElementList(atypes, "is_DP", .true., nMatches, MatchList)
266		if (nMatches .gt. 0) FF_uses_dipoles = .true.
267
#	Line 110 \| Line 275 \| contains
275		call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
276		if (nMatches .gt. 0) FF_uses_EAM = .true.
277
278	+	!! Assume sanity (for the sake of argument)
279	+	haveSaneForceField = .true.
280	+	!!
281	+	if (FF_uses_charges) then
282	+	dielect = getDielect()
283	+	call initialize_charge(dielect)
284	+	endif
285	+
286	+
287		!! check to make sure the FF_uses_RF setting makes sense
288
289		if (FF_uses_dipoles) then
#	Line 121 \| Line 295 \| contains
295		if (FF_uses_RF) then
296		write(default_error,*) 'Using Reaction Field with no dipoles? Huh?'
297		thisStat = -1
298	+	haveSaneForceField = .false.
299		return
300		endif
301		endif
#	Line 135 \| Line 310 \| contains
310		case default
311		write(default_error,*) 'unknown LJ Mixing Policy!'
312		thisStat = -1
313	+	haveSaneForceField = .false.
314		return
315		end select
316		if (my_status /= 0) then
317		thisStat = -1
318	+	haveSaneForceField = .false.
319		return
320		end if
321	+	havePolicies = .true.
322		endif
323
324		if (FF_uses_sticky) then
325		call check_sticky_FF(my_status)
326		if (my_status /= 0) then
327		thisStat = -1
328	+	haveSaneForceField = .false.
329		return
330		end if
331		endif
#	Line 155 \| Line 334 \| contains
334		if (FF_uses_EAM) then
335		call init_EAM_FF(my_status)
336		if (my_status /= 0) then
337	<	write(,) "init_EAM_FF returned a bad status"
337	>	write(default_error, *) "init_EAM_FF returned a bad status"
338		thisStat = -1
339	+	haveSaneForceField = .false.
340		return
341		end if
342		endif
343
164	–
165	–
344		if (FF_uses_GB) then
345		call check_gb_pair_FF(my_status)
346		if (my_status .ne. 0) then
347		thisStat = -1
348	+	haveSaneForceField = .false.
349		return
350		endif
351		endif
352
353		if (FF_uses_GB .and. FF_uses_LJ) then
354		endif
355	<	if (.not. do_forces_initialized) then
355	>	if (.not. haveNeighborList) then
356		!! Create neighbor lists
357	<	call expandNeighborList(getNlocal(), my_status)
357	>	call expandNeighborList(nLocal, my_status)
358		if (my_Status /= 0) then
359		write(default_error,*) "SimSetup: ExpandNeighborList returned error."
360		thisStat = -1
361		return
362		endif
363	+	haveNeighborList = .true.
364		endif
365
186	–
187	–	havePolicies = .true.
188	–	if( haveRlist ) do_forces_initialized = .true.
189	–
366		end subroutine init_FF
367
368
#	Line 195 \| Line 371 \| contains
371		subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, &
372		error)
373		!! Position array provided by C, dimensioned by getNlocal
374	<	real ( kind = dp ), dimension(3,getNlocal()) :: q
374	>	real ( kind = dp ), dimension(3,nLocal) :: q
375		!! Rotation Matrix for each long range particle in simulation.
376	<	real( kind = dp), dimension(9,getNlocal()) :: A
377	<	!! Unit vectors for dipoles (lab frame)
378	<	real( kind = dp ), dimension(3,getNlocal()) :: u_l
376	>	real( kind = dp), dimension(9,nLocal) :: A
377	>	!! Unit vectors for dipoles (lab frame)
378	>	real( kind = dp ), dimension(3,nLocal) :: u_l
379		!! Force array provided by C, dimensioned by getNlocal
380	<	real ( kind = dp ), dimension(3,getNlocal()) :: f
380	>	real ( kind = dp ), dimension(3,nLocal) :: f
381		!! Torsion array provided by C, dimensioned by getNlocal
382	<	real( kind = dp ), dimension(3,getNlocal()) :: t
382	>	real( kind = dp ), dimension(3,nLocal) :: t
383	>
384		!! Stress Tensor
385		real( kind = dp), dimension(9) :: tau
386		real ( kind = dp ) :: pot
#	Line 216 \| Line 393 \| contains
393		integer :: ncol
394		integer :: nprocs
395		#endif
219	–	integer :: nlocal
396		integer :: natoms
397		logical :: update_nlist
398		integer :: i, j, jbeg, jend, jnab
#	Line 224 \| Line 400 \| contains
400		real( kind = DP ) :: rijsq
401		real(kind=dp),dimension(3) :: d
402		real(kind=dp) :: rfpot, mu_i, virial
403	<	integer :: me_i
403	>	integer :: me_i, me_j
404		logical :: is_dp_i
405		integer :: neighborListSize
406		integer :: listerror, error
407		integer :: localError
408	+	integer :: propPack_i, propPack_j
409
410		real(kind=dp) :: listSkin = 1.0
411
#	Line 236 \| Line 413 \| contains
413
414		#ifdef IS_MPI
415		pot_local = 0.0_dp
239	–	nlocal = getNlocal()
416		nrow = getNrow(plan_row)
417		ncol = getNcol(plan_col)
418		#else
243	–	nlocal = getNlocal()
419		natoms = nlocal
420		#endif
421
422	<	call check_initialization(localError)
422	>	call doReadyCheck(localError)
423		if ( localError .ne. 0 ) then
424	<	call handleError("do_force_loop","Not Initialized")
424	>	call handleError("do_force_loop", "Not Initialized")
425		error = -1
426		return
427		end if
428		call zero_work_arrays()
429
430	+
431		do_pot = do_pot_c
432		do_stress = do_stress_c
433
258	–
434		! Gather all information needed by all force loops:
435
436		#ifdef IS_MPI
#	Line 263 \| Line 438 \| contains
438		call gather(q,q_Row,plan_row3d)
439		call gather(q,q_Col,plan_col3d)
440
441	<	if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then
441	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
442		call gather(u_l,u_l_Row,plan_row3d)
443		call gather(u_l,u_l_Col,plan_col3d)
444
#	Line 279 \| Line 454 \| contains
454		nloops = nloops + 1
455		#endif
456
457	<	if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then
457	>	if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then
458		!! See if we need to update neighbor lists
459		call checkNeighborList(nlocal, q, listSkin, update_nlist)
460		!! if_mpi_gather_stuff_for_prepair
#	Line 451 \| Line 626 \| contains
626		nlist = 0
627
628		do i = 1, nrow
629	+
630		point(i) = nlist + 1
631
632		inner: do j = 1, ncol
#	Line 599 \| Line 775 \| contains
775		f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
776		end do
777
778	<	if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then
778	>	if (FF_UsesDirectionalAtoms() .and. SIM_uses_directional_atoms) then
779		t_temp = 0.0_dp
780		call scatter(t_Row,t_temp,plan_row3d)
781		do i = 1,nlocal
#	Line 633 \| Line 809 \| contains
809		endif
810		#endif
811
812	<	if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then
812	>	if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
813
814	<	if (FF_uses_RF .and. SimUsesRF()) then
815	<
814	>	if (FF_uses_RF .and. SIM_uses_RF) then
815	>
816		#ifdef IS_MPI
817		call scatter(rf_Row,rf,plan_row3d)
818		call scatter(rf_Col,rf_Temp,plan_col3d)
#	Line 645 \| Line 821 \| contains
821		end do
822		#endif
823
824	<	do i = 1, getNlocal()
824	>	do i = 1, nLocal
825
826		rfpot = 0.0_DP
827		#ifdef IS_MPI
#	Line 653 \| Line 829 \| contains
829		#else
830		me_i = atid(i)
831		#endif
832	<	call getElementProperty(atypes, me_i, "is_DP", is_DP_i)
833	<	if ( is_DP_i ) then
834	<	call getElementProperty(atypes, me_i, "dipole_moment", mu_i)
832	>
833	>	if (PropertyMap(me_i)%is_DP) then
834	>
835	>	mu_i = PropertyMap(me_i)%dipole_moment
836	>
837		!! The reaction field needs to include a self contribution
838		!! to the field:
839	<	call accumulate_self_rf(i, mu_i, u_l)
839	>	call accumulate_self_rf(i, mu_i, u_l)
840		!! Get the reaction field contribution to the
841		!! potential and torques:
842		call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
#	Line 699 \| Line 877 \| contains
877		#endif
878
879
702	–
880		end subroutine do_force_loop
881
882		subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot)
883
884		real( kind = dp ) :: pot
885	<	real( kind = dp ), dimension(3,getNlocal()) :: u_l
886	<	real (kind=dp), dimension(9,getNlocal()) :: A
887	<	real (kind=dp), dimension(3,getNlocal()) :: f
888	<	real (kind=dp), dimension(3,getNlocal()) :: t
885	>	real( kind = dp ), dimension(3,nLocal) :: u_l
886	>	real (kind=dp), dimension(9,nLocal) :: A
887	>	real (kind=dp), dimension(3,nLocal) :: f
888	>	real (kind=dp), dimension(3,nLocal) :: t
889
890		logical, intent(inout) :: do_pot, do_stress
891		integer, intent(in) :: i, j
892		real ( kind = dp ), intent(inout) :: rijsq
893		real ( kind = dp ) :: r
894		real ( kind = dp ), intent(inout) :: d(3)
718	–	logical :: is_LJ_i, is_LJ_j
719	–	logical :: is_DP_i, is_DP_j
720	–	logical :: is_GB_i, is_GB_j
721	–	logical :: is_EAM_i,is_EAM_j
722	–	logical :: is_Sticky_i, is_Sticky_j
895		integer :: me_i, me_j
896
897	+
898		r = sqrt(rijsq)
899
900		#ifdef IS_MPI
901		if (tagRow(i) .eq. tagColumn(j)) then
902		write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j)
903		endif
731	–
904		me_i = atid_row(i)
905		me_j = atid_col(j)
734	–
906		#else
736	–
907		me_i = atid(i)
908		me_j = atid(j)
739	–
909		#endif
910	<
911	<	if (FF_uses_LJ .and. SimUsesLJ()) then
912	<	call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i)
913	<	call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j)
914	<
915	<	if ( is_LJ_i .and. is_LJ_j ) &
916	<	call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
910	>
911	>	if (FF_uses_LJ .and. SIM_uses_LJ) then
912	>
913	>	if ( PropertyMap(me_i)%is_LJ .and. PropertyMap(me_j)%is_LJ ) then
914	>	call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
915	>	endif
916	>
917		endif
918	<
919	<	if (FF_uses_dipoles .and. SimUsesDipoles()) then
751	<	call getElementProperty(atypes, me_i, "is_DP", is_DP_i)
752	<	call getElementProperty(atypes, me_j, "is_DP", is_DP_j)
918	>
919	>	if (FF_uses_charges .and. SIM_uses_charges) then
920
921	<	if ( is_DP_i .and. is_DP_j ) then
921	>	if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then
922	>	call do_charge_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
923	>	endif
924	>
925	>	endif
926	>
927	>	if (FF_uses_dipoles .and. SIM_uses_dipoles) then
928	>
929	>	if ( PropertyMap(me_i)%is_DP .and. PropertyMap(me_j)%is_DP) then
930		call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, &
931		do_pot, do_stress)
932	<	if (FF_uses_RF .and. SimUsesRF()) then
932	>	if (FF_uses_RF .and. SIM_uses_RF) then
933		call accumulate_rf(i, j, r, u_l)
934		call rf_correct_forces(i, j, d, r, u_l, f, do_stress)
935	<	endif
761	<
935	>	endif
936		endif
937	+
938		endif
939
940	<	if (FF_uses_Sticky .and. SimUsesSticky()) then
940	>	if (FF_uses_Sticky .and. SIM_uses_sticky) then
941
942	<	call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i)
768	<	call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j)
769	<
770	<	if ( is_Sticky_i .and. is_Sticky_j ) then
942	>	if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then
943		call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, &
944		do_pot, do_stress)
945		endif
946	+
947		endif
948
949
950	<	if (FF_uses_GB .and. SimUsesGB()) then
778	<
779	<
780	<	call getElementProperty(atypes, me_i, "is_GB", is_GB_i)
781	<	call getElementProperty(atypes, me_j, "is_GB", is_GB_j)
950	>	if (FF_uses_GB .and. SIM_uses_GB) then
951
952	<	if ( is_GB_i .and. is_GB_j ) then
952	>	if ( PropertyMap(me_i)%is_GB .and. PropertyMap(me_j)%is_GB) then
953		call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, &
954		do_pot, do_stress)
955		endif
956	+
957		endif
958	<
958	>
959	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
960	>
961	>	if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then
962	>	call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
963	>	endif
964	>
965	>	endif
966
790	–
791	–	if (FF_uses_EAM .and. SimUsesEAM()) then
792	–	call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i)
793	–	call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j)
794	–
795	–	if ( is_EAM_i .and. is_EAM_j ) &
796	–	call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
797	–	endif
798	–
799	–
800	–
801	–
967		end subroutine do_pair
968
969
970
971		subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot)
972		real( kind = dp ) :: pot
973	<	real( kind = dp ), dimension(3,getNlocal()) :: u_l
974	<	real (kind=dp), dimension(9,getNlocal()) :: A
975	<	real (kind=dp), dimension(3,getNlocal()) :: f
976	<	real (kind=dp), dimension(3,getNlocal()) :: t
973	>	real( kind = dp ), dimension(3,nLocal) :: u_l
974	>	real (kind=dp), dimension(9,nLocal) :: A
975	>	real (kind=dp), dimension(3,nLocal) :: f
976	>	real (kind=dp), dimension(3,nLocal) :: t
977
978		logical, intent(inout) :: do_pot, do_stress
979		integer, intent(in) :: i, j
#	Line 838 \| Line 1003 \| contains
1003
1004		#endif
1005
1006	<	if (FF_uses_EAM .and. SimUsesEAM()) then
1007	<	call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i)
1008	<	call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j)
844	<
845	<	if ( is_EAM_i .and. is_EAM_j ) &
1006	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1007	>
1008	>	if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) &
1009		call calc_EAM_prepair_rho(i, j, d, r, rijsq )
847	–	endif
1010
1011	+	endif
1012	+
1013		end subroutine do_prepair
1014
1015
#	Line 855 \| Line 1019 \| contains
1019		integer :: nlocal
1020		real( kind = dp ) :: pot
1021
1022	<	if (FF_uses_EAM .and. SimUsesEAM()) then
1022	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1023		call calc_EAM_preforce_Frho(nlocal,pot)
1024		endif
1025
#	Line 874 \| Line 1038 \| contains
1038		d(1:3) = q_j(1:3) - q_i(1:3)
1039
1040		! Wrap back into periodic box if necessary
1041	<	if ( SimUsesPBC() ) then
1041	>	if ( SIM_uses_PBC ) then
1042
1043		if( .not.boxIsOrthorhombic ) then
1044		! calc the scaled coordinates.
#	Line 913 \| Line 1077 \| contains
1077		r_sq = dot_product(d,d)
1078
1079		end subroutine get_interatomic_vector
916	–
917	–	subroutine check_initialization(error)
918	–	integer, intent(out) :: error
919	–
920	–	error = 0
921	–	! Make sure we are properly initialized.
922	–	if (.not. do_forces_initialized) then
923	–	write(,) "Forces not initialized"
924	–	error = -1
925	–	return
926	–	endif
927	–
928	–	#ifdef IS_MPI
929	–	if (.not. isMPISimSet()) then
930	–	write(default_error,*) "ERROR: mpiSimulation has not been initialized!"
931	–	error = -1
932	–	return
933	–	endif
934	–	#endif
935	–
936	–	return
937	–	end subroutine check_initialization
938	–
1080
1081		subroutine zero_work_arrays()
1082
#	Line 969 \| Line 1110 \| contains
1110		#endif
1111
1112
1113	<	if (FF_uses_EAM .and. SimUsesEAM()) then
1113	>	if (FF_uses_EAM .and. SIM_uses_EAM) then
1114		call clean_EAM()
1115		endif
1116

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Comparing trunk/OOPSE/libmdtools/do_Forces.F90 (file contents): Revision 891 by mmeineke, Fri Dec 19 20:36:35 2003 UTC vs. Revision 1132 by tim, Sat Apr 24 04:31:36 2004 UTC

Diff Legend

Comparing trunk/OOPSE/libmdtools/do_Forces.F90 (file contents):
Revision 891 by mmeineke, Fri Dec 19 20:36:35 2003 UTC vs.
Revision 1132 by tim, Sat Apr 24 04:31:36 2004 UTC