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Comparing trunk/OOPSE_old/src/mdtools/libmdCode/do_Forces.F90 (file contents):
Revision 297 by gezelter, Thu Mar 6 22:08:29 2003 UTC vs.
Revision 331 by chuckv, Thu Mar 13 00:33:18 2003 UTC

# Line 1 | Line 1
1 + !! do_Forces.F90
2 + !! module do_Forces
3   !! Calculates Long Range forces.
4 +
5   !! @author Charles F. Vardeman II
6   !! @author Matthew Meineke
7 < !! @version $Id: do_Forces.F90,v 1.4 2003-03-06 22:08:29 gezelter Exp $, $Date: 2003-03-06 22:08:29 $, $Name: not supported by cvs2svn $, $Revision: 1.4 $
7 > !! @version $Id: do_Forces.F90,v 1.17 2003-03-13 00:33:18 chuckv Exp $, $Date: 2003-03-13 00:33:18 $, $Name: not supported by cvs2svn $, $Revision: 1.17 $
8  
9  
10  
11   module do_Forces
12    use simulation
13    use definitions
14 <  use generic_atypes
15 <  use neighborLists
16 <  
17 <  use lj_FF
18 <  use sticky_FF
16 <  use dp_FF
17 <  use gb_FF
14 >  use atype_module
15 >  use neighborLists  
16 >  use lj
17 >  use sticky_pair
18 >  use dipole_dipole
19  
20   #ifdef IS_MPI
21    use mpiSimulation
# Line 22 | Line 23 | module do_Forces
23    implicit none
24    PRIVATE
25  
26 < !! Number of lj_atypes in lj_atype_list
27 <  integer, save :: n_atypes = 0
26 >  logical, save :: do_forces_initialized = .false.
27 >  logical, save :: FF_uses_LJ
28 >  logical, save :: FF_uses_sticky
29 >  logical, save :: FF_uses_dipoles
30 >  logical, save :: FF_uses_RF
31 >  logical, save :: FF_uses_GB
32 >  logical, save :: FF_uses_EAM
33  
28 – !! Global list of lj atypes in simulation
29 –  type (atype), pointer :: ListHead => null()
30 –  type (atype), pointer :: ListTail => null()
34  
32 –
33 –
34 –
35 –  logical, save :: firstTime = .True.
36 –
37 – !! Atype identity pointer lists
38 – #ifdef IS_MPI
39 – !! Row lj_atype pointer list
40 –  type (identPtrList), dimension(:), pointer :: identPtrListRow => null()
41 – !! Column lj_atype pointer list
42 –  type (identPtrList), dimension(:), pointer :: identPtrListColumn => null()
43 – #else
44 –  type(identPtrList ), dimension(:), pointer :: identPtrList => null()
45 – #endif
46 –
47 –
48 – !! Logical has lj force field module been initialized?
49 –  logical, save :: isFFinit = .false.
50 –
51 – !! Use periodic boundry conditions
52 –  logical :: wrap = .false.
53 –
54 – !! Potential energy global module variables
55 – #ifdef IS_MPI
56 –  real(kind = dp), dimension(3,getNrow(plan_row)) :: qRow = 0.0_dp
57 –  real(kind = dp), dimension(3,getNcol(plan_col)) :: qCol = 0.0_dp
58 –
59 –  real(kind = dp), dimension(3,getNrow(plan_row)) :: muRow = 0.0_dp
60 –  real(kind = dp), dimension(3,getNcol(plan_col)) :: muCol = 0.0_dp
61 –
62 –  real(kind = dp), dimension(3,getNrow(plan_row)) :: u_lRow = 0.0_dp
63 –  real(kind = dp), dimension(3,getNcol(plan_col)) :: u_lCol = 0.0_dp
64 –
65 –  real(kind = dp), dimension(9,getNrow(plan_row)) :: ARow = 0.0_dp
66 –  real(kind = dp), dimension(9,getNcol(plan_col)) :: ACol = 0.0_dp  
67 –
68 –  real(kind = dp), dimension(3,getNrow(plan_row)) :: fRow = 0.0_dp
69 –  real(kind = dp), dimension(3,getNcol(plan_col)) :: fCol = 0.0_dp
70 –  real(kind = dp), dimension(3,getNlocal()) :: fTemp1 = 0.0_dp
71 –  real(kind = dp), dimension(3,getNlocal()) :: tTemp1 = 0.0_dp
72 –  real(kind = dp), dimension(3,getNlocal()) :: fTemp2 = 0.0_dp
73 –  real(kind = dp), dimension(3,getNlocal()) :: tTemp2 = 0.0_dp
74 –  real(kind = dp), dimension(3,getNlocal()) :: fTemp = 0.0_dp
75 –  real(kind = dp), dimension(3,getNlocal()) :: tTemp = 0.0_dp
76 –
77 –  real(kind = dp), dimension(3,getNrow(plan_row)) :: tRow = 0.0_dp
78 –  real(kind = dp), dimension(3,getNcol(plan_col)) :: tCol = 0.0_dp
79 –
80 –  real(kind = dp), dimension(3,getNrow(plan_row)) :: rflRow = 0.0_dp
81 –  real(kind = dp), dimension(3,getNcol(plan_col)) :: rflCol = 0.0_dp
82 –  real(kind = dp), dimension(3,getNlocal()) :: rflTemp = 0.0_dp
83 –
84 –  real(kind = dp), dimension(getNrow(plan_row)) :: eRow = 0.0_dp
85 –  real(kind = dp), dimension(getNcol(plan_col)) :: eCol = 0.0_dp
86 –
87 –  real(kind = dp), dimension(getNlocal()) :: eTemp = 0.0_dp
88 – #endif
89 –  real(kind = dp) :: pe = 0.0_dp
90 –  real(kind = dp), dimension(3,natoms) :: fTemp = 0.0_dp
91 –  real(kind = dp), dimension(3,natoms) :: tTemp = 0.0_dp
92 –  real(kind = dp), dimension(3,natoms) :: rflTemp = 0.0_dp
93 –  real(kind = dp), dimension(9) :: tauTemp = 0.0_dp
94 –
95 –  logical :: do_preForce  = .false.
96 –  logical :: do_postForce = .false.
97 –
98 –
99 –
100 – !! Public methods and data
101 –  public :: new_atype
102 –  public :: do_forceLoop
35    public :: init_FF
36 +  public :: do_force_loop
37  
105 –  
106 –
107 –
38   contains
39  
40 < !! Adds a new lj_atype to the list.
41 <  subroutine new_atype(ident,mass,epsilon,sigma, &
42 <       is_LJ,is_Sticky,is_DP,is_GB,w0,v0,dipoleMoment,status)
43 <    real( kind = dp ), intent(in) :: mass
114 <    real( kind = dp ), intent(in) :: epsilon
115 <    real( kind = dp ), intent(in) :: sigma
116 <    real( kind = dp ), intent(in) :: w0
117 <    real( kind = dp ), intent(in) :: v0
118 <    real( kind = dp ), intent(in) :: dipoleMoment
40 >  subroutine init_FF(thisStat)
41 >    integer, intent(out) :: thisStat  
42 >    integer :: my_status
43 >    character(len = 100) :: mix_Policy
44  
45 <    integer, intent(in) :: ident
46 <    integer, intent(out) :: status
47 <    integer, intent(in) :: is_Sticky
48 <    integer, intent(in) :: is_DP
49 <    integer, intent(in) :: is_GB
50 <    integer, intent(in) :: is_LJ
126 <
127 <
128 <    type (atype), pointer :: the_new_atype
129 <    integer :: alloc_error
130 <    integer :: atype_counter = 0
131 <    integer :: alloc_size
132 <    integer :: err_stat
133 <    status = 0
134 <
135 <
136 <
137 < ! allocate a new atype    
138 <    allocate(the_new_atype,stat=alloc_error)
139 <    if (alloc_error /= 0 ) then
140 <       status = -1
45 >    ! be a smarter subroutine.
46 >    mix_Policy = "FIXME"
47 >    thisStat = 0
48 >    call init_lj_FF(mix_Policy,my_status)
49 >    if (my_status /= 0) then
50 >       thisStat = -1
51         return
52      end if
143 –
144 – ! assign our new atype information
145 –    the_new_atype%mass        = mass
146 –    the_new_atype%epsilon     = epsilon
147 –    the_new_atype%sigma       = sigma
148 –    the_new_atype%sigma2      = sigma * sigma
149 –    the_new_atype%sigma6      = the_new_atype%sigma2 * the_new_atype%sigma2 &
150 –         * the_new_atype%sigma2
151 –    the_new_atype%w0       = w0
152 –    the_new_atype%v0       = v0
153 –    the_new_atype%dipoleMoment       = dipoleMoment
154 –
53      
54 < ! assume that this atype will be successfully added
55 <    the_new_atype%atype_ident = ident
56 <    the_new_atype%atype_number = n_lj_atypes + 1
54 >    call check_sticky_FF(my_status)
55 >    if (my_status /= 0) then
56 >       thisStat = -1
57 >       return
58 >    end if
59      
60 <    if ( is_Sticky /= 0 )    the_new_atype%is_Sticky   = .true.
61 <    if ( is_GB /= 0 )        the_new_atype%is_GB       = .true.
62 <    if ( is_LJ /= 0 )        the_new_atype%is_LJ       = .true.
163 <    if ( is_DP /= 0 )        the_new_atype%is_DP       = .true.
60 >    do_forces_initialized = .true.    
61 >    
62 >  end subroutine init_FF
63  
165 –    call add_atype(the_new_atype,ListHead,ListTail,err_stat)
166 –    if (err_stat /= 0 ) then
167 –       status = -1
168 –       return
169 –    endif
64  
171 –    n_atypes = n_atypes + 1
65  
66 <
67 <  end subroutine new_atype
68 <
69 <
70 <  subroutine init_FF(nComponents,ident, status)
71 < !! Number of components in ident array
72 <    integer, intent(inout) :: nComponents
73 < !! Array of identities nComponents long corresponding to
74 < !! ljatype ident.
75 <    integer, dimension(nComponents),intent(inout) :: ident
76 < !!  Result status, success = 0, error = -1
77 <    integer, intent(out) :: Status
78 <
79 <    integer :: alloc_stat
80 <
81 <    integer :: thisStat
82 <    integer :: i
83 <
84 <    integer :: myNode
66 >  !! Does force loop over i,j pairs. Calls do_pair to calculates forces.
67 >  !------------------------------------------------------------->
68 >  subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, &
69 >       error)
70 >    !! Position array provided by C, dimensioned by getNlocal
71 >    real ( kind = dp ), dimension(3,getNlocal()) :: q
72 >    !! Rotation Matrix for each long range particle in simulation.
73 >    real( kind = dp), dimension(9,getNlocal()) :: A    
74 >    !! Unit vectors for dipoles (lab frame)
75 >    real( kind = dp ), dimension(3,getNlocal()) :: u_l
76 >    !! Force array provided by C, dimensioned by getNlocal
77 >    real ( kind = dp ), dimension(3,getNlocal()) :: f
78 >    !! Torsion array provided by C, dimensioned by getNlocal
79 >    real( kind = dp ), dimension(3,getNlocal()) :: t    
80 >    !! Stress Tensor
81 >    real( kind = dp), dimension(9) :: tau  
82 >    real ( kind = dp ) :: pot
83 >    logical ( kind = 2) :: do_pot_c, do_stress_c
84 >    logical :: do_pot
85 >    logical :: do_stress
86   #ifdef IS_MPI
87 <    integer, allocatable, dimension(:) :: identRow
194 <    integer, allocatable, dimension(:) :: identCol
87 >    real( kind = DP ) :: pot_local
88      integer :: nrow
89      integer :: ncol
90   #endif
91 <    status = 0
92 <  
91 >    integer :: nlocal
92 >    integer :: natoms    
93 >    logical :: update_nlist  
94 >    integer :: i, j, jbeg, jend, jnab
95 >    integer :: nlist
96 >    real( kind = DP ) ::  rijsq, rlistsq, rcutsq, rlist, rcut
97 >    real(kind=dp),dimension(3) :: d
98 >    real(kind=dp) :: rfpot, mu_i, virial
99 >    integer :: me_i
100 >    logical :: is_dp_i
101 >    integer :: neighborListSize
102 >    integer :: listerror, error
103 >    integer :: localError
104  
105 <    
105 >    !! initialize local variables  
106  
107 < !! if were're not in MPI, we just update ljatypePtrList
108 < #ifndef IS_MPI
109 <    call create_IdentPtrlst(ident,ListHead,identPtrList,thisStat)
110 <    if ( thisStat /= 0 ) then
111 <       status = -1
112 <       return
113 <    endif
107 > #ifdef IS_MPI
108 >    nlocal = getNlocal()
109 >    nrow   = getNrow(plan_row)
110 >    ncol   = getNcol(plan_col)
111 > #else
112 >    nlocal = getNlocal()
113 >    natoms = nlocal
114 > #endif
115  
116 +    call getRcut(rcut,rc2=rcutsq)
117 +    call getRlist(rlist,rlistsq)
118      
119 < ! if were're in MPI, we also have to worry about row and col lists    
120 < #else
121 <  
215 < ! We can only set up forces if mpiSimulation has been setup.
216 <    if (.not. isMPISimSet()) then
217 <       write(default_error,*) "MPI is not set"
218 <       status = -1
119 >    call check_initialization(localError)
120 >    if ( localError .ne. 0 ) then
121 >       error = -1
122         return
123 <    endif
124 <    nrow = getNrow(plan_row)
222 <    ncol = getNcol(plan_col)
223 <    mynode = getMyNode()
224 < !! Allocate temperary arrays to hold gather information
225 <    allocate(identRow(nrow),stat=alloc_stat)
226 <    if (alloc_stat /= 0 ) then
227 <       status = -1
228 <       return
229 <    endif
123 >    end if
124 >    call zero_work_arrays()
125  
126 <    allocate(identCol(ncol),stat=alloc_stat)
127 <    if (alloc_stat /= 0 ) then
233 <       status = -1
234 <       return
235 <    endif
126 >    do_pot = do_pot_c
127 >    do_stress = do_stress_c
128  
129 < !! Gather idents into row and column idents
238 <
239 <    call gather(ident,identRow,plan_row)
240 <    call gather(ident,identCol,plan_col)
129 >    ! Gather all information needed by all force loops:
130      
131 <  
132 < !! Create row and col pointer lists
133 <  
134 <    call create_IdentPtrlst(identRow,ListHead,identPtrListRow,thisStat)
135 <    if (thisStat /= 0 ) then
136 <       status = -1
137 <       return
131 > #ifdef IS_MPI    
132 >
133 >    call gather(q,q_Row,plan_row3d)
134 >    call gather(q,q_Col,plan_col3d)
135 >        
136 >    if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then
137 >       call gather(u_l,u_l_Row,plan_row3d)
138 >       call gather(u_l,u_l_Col,plan_col3d)
139 >      
140 >       call gather(A,A_Row,plan_row_rotation)
141 >       call gather(A,A_Col,plan_col_rotation)
142      endif
143 <  
251 <    call create_IdentPtrlst(identCol,ListHead,identPtrListColumn,thisStat)
252 <    if (thisStat /= 0 ) then
253 <       status = -1
254 <       return
255 <    endif
256 <
257 < !! free temporary ident arrays
258 <    if (allocated(identCol)) then
259 <       deallocate(identCol)
260 <    end if
261 <    if (allocated(identCol)) then
262 <       deallocate(identRow)
263 <    endif
264 <
143 >    
144   #endif
145      
146 <    call initForce_Modules(thisStat)
147 <    if (thisStat /= 0) then
148 <       status = -1
149 <       return
146 >    if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then
147 >       !! See if we need to update neighbor lists
148 >       call checkNeighborList(nlocal, q, rcut, rlist, update_nlist)  
149 >       !! if_mpi_gather_stuff_for_prepair
150 >       !! do_prepair_loop_if_needed
151 >       !! if_mpi_scatter_stuff_from_prepair
152 >       !! if_mpi_gather_stuff_from_prepair_to_main_loop
153 >    else
154 >       !! See if we need to update neighbor lists
155 >       call checkNeighborList(nlocal, q, rcut, rlist, update_nlist)  
156      endif
272 –
273 – !! Create neighbor lists
274 –    call expandList(thisStat)
275 –    if (thisStat /= 0) then
276 –       status = -1
277 –       return
278 –    endif
279 –
280 –    isFFinit = .true.
281 –
282 –
283 –  end subroutine init_FF
284 –
285 –
286 –
287 –
288 –  subroutine initForce_Modules(thisStat)
289 –    integer, intent(out) :: thisStat
290 –    integer :: my_status
157      
292 –    thisStat = 0
293 –    call init_lj_FF(ListHead,my_status)
294 –    if (my_status /= 0) then
295 –       thisStat = -1
296 –       return
297 –    end if
298 –
299 –  end subroutine initForce_Modules
300 –
301 –
302 –
303 –
304 – !! FORCE routine Calculates Lennard Jones forces.
305 – !------------------------------------------------------------->
306 –  subroutine do_force_loop(q,A,mu,u_l,f,t,tau,potE,do_pot,FFerror)
307 – !! Position array provided by C, dimensioned by getNlocal
308 –    real ( kind = dp ), dimension(3,getNlocal()) :: q
309 –  !! Rotation Matrix for each long range particle in simulation.
310 –    real( kind = dp), dimension(9,getNlocal()) :: A
311 –
312 –  !! Magnitude dipole moment
313 –    real( kind = dp ), dimension(3,getNlocal()) :: mu
314 –  !! Unit vectors for dipoles (lab frame)
315 –    real( kind = dp ), dimension(3,getNlocal()) :: u_l
316 – !! Force array provided by C, dimensioned by getNlocal
317 –    real ( kind = dp ), dimension(3,getNlocal()) :: f
318 – !! Torsion array provided by C, dimensioned by getNlocal
319 –    real( kind = dp ), dimension(3,getNlocal()) :: t
320 –
321 – !! Stress Tensor
322 –    real( kind = dp), dimension(9) :: tau
323 –
324 –    real ( kind = dp ) :: potE
325 –    logical ( kind = 2) :: do_pot
326 –    integer :: FFerror
327 –
328 –    
329 –    type(atype), pointer :: Atype_i
330 –    type(atype), pointer :: Atype_j
331 –
332 –
333 –
334 –
335 –  
336 –
158   #ifdef IS_MPI
338 –  real( kind = DP ) :: pot_local
339 –
340 – !! Local arrays needed for MPI
341 –
342 – #endif
343 –
344 –
345 –
346 –  real( kind = DP )   :: pe
347 –  logical             :: update_nlist
348 –
349 –
350 –  integer ::  i, j, jbeg, jend, jnab, idim, jdim, idim2, jdim2, dim, dim2
351 –  integer :: nlist
352 –  integer :: j_start
353 –
354 –  real( kind = DP ) ::  r_ij, pot, ftmp, dudr, d2, drdx1, kt1, kt2, kt3, ktmp
355 –
356 –  real( kind = DP ) ::  rx_ij, ry_ij, rz_ij, rijsq
357 –  real( kind = DP ) ::  rlistsq, rcutsq,rlist,rcut
358 –
359 –  real( kind = DP ) :: dielectric = 0.0_dp
360 –
361 – ! a rig that need to be fixed.
362 – #ifdef IS_MPI
363 –  real( kind = dp ) :: pe_local
364 –  integer :: nlocal
365 – #endif
366 –  integer :: nrow
367 –  integer :: ncol
368 –  integer :: natoms
369 –  integer :: neighborListSize
370 –  integer :: listerror
371 – !! should we calculate the stress tensor
372 –  logical  :: do_stress = .false.
373 –
374 –
375 –  FFerror = 0
376 –
377 – ! Make sure we are properly initialized.
378 –  if (.not. isFFInit) then
379 –     write(default_error,*) "ERROR: lj_FF has not been properly initialized"
380 –     FFerror = -1
381 –     return
382 –  endif
383 – #ifdef IS_MPI
384 –    if (.not. isMPISimSet()) then
385 –     write(default_error,*) "ERROR: mpiSimulation has not been properly initialized"
386 –     FFerror = -1
387 –     return
388 –  endif
389 – #endif
390 –
391 – !! initialize local variables  
392 –  natoms = getNlocal()
393 –  call getRcut(rcut,rcut2=rcutsq)
394 –  call getRlist(rlist,rlistsq)
395 –
396 – !! Find ensemble
397 –  if (isEnsemble("NPT")) do_stress = .true.
398 – !! set to wrap
399 –  if (isPBC()) wrap = .true.
400 –
401 –
402 –
403 –  
404 – !! See if we need to update neighbor lists
405 –  call check(q,update_nlist)
406 –
407 – !--------------WARNING...........................
408 – ! Zero variables, NOTE:::: Forces are zeroed in C
409 – ! Zeroing them here could delete previously computed
410 – ! Forces.
411 – !------------------------------------------------
412 –  call zero_module_variables()
413 –
414 –
415 – ! communicate MPI positions
416 – #ifdef IS_MPI    
417 –    call gather(q,qRow,plan_row3d)
418 –    call gather(q,qCol,plan_col3d)
419 –
420 –    call gather(mu,muRow,plan_row3d)
421 –    call gather(mu,muCol,plan_col3d)
422 –
423 –    call gather(u_l,u_lRow,plan_row3d)
424 –    call gather(u_l,u_lCol,plan_col3d)
425 –
426 –    call gather(A,ARow,plan_row_rotation)
427 –    call gather(A,ACol,plan_col_rotation)
428 – #endif
429 –
430 –
431 – #ifdef IS_MPI
159      
160      if (update_nlist) then
161        
162 <       ! save current configuration, contruct neighbor list,
163 <       ! and calculate forces
162 >       !! save current configuration, construct neighbor list,
163 >       !! and calculate forces
164         call save_neighborList(q)
165        
166         neighborListSize = getNeighborListSize()
167 <       nlist = 0
167 >       nlist = 0      
168        
442 –       nrow = getNrow(plan_row)
443 –       ncol = getNcol(plan_col)
444 –       nlocal = getNlocal()
445 –      
169         do i = 1, nrow
170            point(i) = nlist + 1
448 –          Atype_i => identPtrListRow(i)%this
171            
172            inner: do j = 1, ncol
451 –             Atype_j => identPtrListColumn(j)%this
173              
174 <             call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),&
454 <                  rxij,ryij,rzij,rijsq,r)
174 >             if (checkExcludes(i,j)) cycle inner
175              
176 <             ! skip the loop if the atoms are identical
457 <             if (mpi_cycle_jLoop(i,j)) cycle inner:
176 >             call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq)
177              
178               if (rijsq <  rlistsq) then            
179                  
180                  nlist = nlist + 1
181                  
182                  if (nlist > neighborListSize) then
183 <                   call expandList(listerror)
183 >                   call expandNeighborList(nlocal, listerror)
184                     if (listerror /= 0) then
185 <                      FFerror = -1
185 >                      error = -1
186                        write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded."
187                        return
188                     end if
189                  endif
190                  
191                  list(nlist) = j
192 <                
474 <                
192 >                                
193                  if (rijsq <  rcutsq) then
194 <                   call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij)
194 >                   call do_pair(i, j, rijsq, d, do_pot, do_stress)
195                  endif
196               endif
197            enddo inner
# Line 481 | Line 199 | contains
199  
200         point(nrow + 1) = nlist + 1
201        
202 <    else !! (update)
202 >    else  !! (of update_check)
203  
204         ! use the list to find the neighbors
205         do i = 1, nrow
# Line 489 | Line 207 | contains
207            JEND = POINT(i+1) - 1
208            ! check thiat molecule i has neighbors
209            if (jbeg .le. jend) then
210 <
493 <             Atype_i => identPtrListRow(i)%this
210 >            
211               do jnab = jbeg, jend
212                  j = list(jnab)
213 <                Atype_j = identPtrListColumn(j)%this
214 <                call get_interatomic_vector(i,j,qRow(:,i),qCol(:,j),&
215 <                     rxij,ryij,rzij,rijsq,r)
216 <                
500 <                call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij)
213 >
214 >                call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq)
215 >                call do_pair(i, j, rijsq, d, do_pot, do_stress)
216 >
217               enddo
218            endif
219         enddo
220      endif
221 <
221 >    
222   #else
223      
224      if (update_nlist) then
# Line 514 | Line 230 | contains
230         neighborListSize = getNeighborListSize()
231         nlist = 0
232        
517 –    
233         do i = 1, natoms-1
234            point(i) = nlist + 1
235 <          Atype_i   => identPtrList(i)%this
521 <
235 >          
236            inner: do j = i+1, natoms
237 <             Atype_j   => identPtrList(j)%this
238 <             call get_interatomic_vector(i,j,q(:,i),q(:,j),&
239 <                  rxij,ryij,rzij,rijsq,r)
237 >            
238 >             if (checkExcludes(i,j)) cycle inner
239 >            
240 >             call get_interatomic_vector(q(:,i), q(:,j), d, rijsq)
241            
242               if (rijsq <  rlistsq) then
243 <
243 >                
244                  nlist = nlist + 1
245                  
246                  if (nlist > neighborListSize) then
247 <                   call expandList(listerror)
247 >                   call expandList(natoms, listerror)
248                     if (listerror /= 0) then
249 <                      FFerror = -1
249 >                      error = -1
250                        write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded."
251                        return
252                     end if
253                  endif
254                  
255                  list(nlist) = j
256 <
542 <    
256 >                
257                  if (rijsq <  rcutsq) then
258 <                   call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij)
258 >                   call do_pair(i, j, rijsq, d, do_pot, do_stress)
259                  endif
260               endif
261            enddo inner
# Line 552 | Line 266 | contains
266      else !! (update)
267        
268         ! use the list to find the neighbors
269 <       do i = 1, nrow
269 >       do i = 1, natoms-1
270            JBEG = POINT(i)
271            JEND = POINT(i+1) - 1
272            ! check thiat molecule i has neighbors
273            if (jbeg .le. jend) then
274              
561 –             Atype_i => identPtrList(i)%this
275               do jnab = jbeg, jend
276                  j = list(jnab)
564 –                Atype_j = identPtrList(j)%this
565 –                call get_interatomic_vector(i,j,q(:,i),q(:,j),&
566 –                     rxij,ryij,rzij,rijsq,r)
567 –                call do_pair(Atype_i,Atype_j,i,j,r,rxij,ryij,rzij)
568 –             enddo
569 –          endif
570 –       enddo
571 –    endif
277  
278 < #endif
278 >                call get_interatomic_vector(q(:,i), q(:,j), d, rijsq)
279 >                call do_pair(i, j, rijsq, d, do_pot, do_stress)
280  
281 <
282 < #ifdef IS_MPI
577 <    !! distribute all reaction field stuff (or anything for post-pair):
578 <    call scatter(rflRow,rflTemp1,plan_row3d)
579 <    call scatter(rflCol,rflTemp2,plan_col3d)
580 <    do i = 1,nlocal
581 <       rflTemp(1:3,i) = rflTemp1(1:3,i) + rflTemp2(1:3,i)
582 <    end do
583 < #endif
584 <
585 < ! This is the post-pair loop:
586 < #ifdef IS_MPI
587 <
588 <    if (system_has_postpair_atoms) then
589 <       do i = 1, nlocal
590 <          Atype_i => identPtrListRow(i)%this
591 <          call do_postpair(i, Atype_i)
281 >             enddo
282 >          endif
283         enddo
284      endif
285 <
286 < #else
287 <
288 <    if (system_has_postpair_atoms) then
289 <       do i = 1, natoms
599 <          Atype_i => identPtr(i)%this
600 <          call do_postpair(i, Atype_i)
601 <       enddo
602 <    endif
603 <
604 < #endif
605 <
606 <
607 <
608 <
285 >    
286 > #endif
287 >    
288 >    ! phew, done with main loop.
289 >    
290   #ifdef IS_MPI
291      !!distribute forces
292 <
293 <    call scatter(fRow,fTemp1,plan_row3d)
294 <    call scatter(fCol,fTemp2,plan_col3d)
614 <
615 <
292 >    
293 >    call scatter(f_Row,f,plan_row3d)
294 >    call scatter(f_Col,f_temp,plan_col3d)
295      do i = 1,nlocal
296 <       fTemp(1:3,i) = fTemp1(1:3,i) + fTemp2(1:3,i)
296 >       f(1:3,i) = f(1:3,i) + f_temp(1:3,i)
297      end do
619 –
620 –    if (do_torque) then
621 –       call scatter(tRow,tTemp1,plan_row3d)
622 –       call scatter(tCol,tTemp2,plan_col3d)
298      
299 +    if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then
300 +       call scatter(t_Row,t,plan_row3d)
301 +       call scatter(t_Col,t_temp,plan_col3d)
302 +      
303         do i = 1,nlocal
304 <          tTemp(1:3,i) = tTemp1(1:3,i) + tTemp2(1:3,i)
304 >          t(1:3,i) = t(1:3,i) + t_temp(1:3,i)
305         end do
306      endif
307 <
307 >    
308      if (do_pot) then
309         ! scatter/gather pot_row into the members of my column
310 <       call scatter(eRow,eTemp,plan_row)
310 >       call scatter(pot_Row, pot_Temp, plan_row)
311        
312         ! scatter/gather pot_local into all other procs
313         ! add resultant to get total pot
314         do i = 1, nlocal
315 <          pe_local = pe_local + eTemp(i)
315 >          pot_local = pot_local + pot_Temp(i)
316         enddo
317  
318 <       eTemp = 0.0E0_DP
319 <       call scatter(eCol,eTemp,plan_col)
318 >       pot_Temp = 0.0_DP
319 >
320 >       call scatter(pot_Col, pot_Temp, plan_col)
321         do i = 1, nlocal
322 <          pe_local = pe_local + eTemp(i)
322 >          pot_local = pot_local + pot_Temp(i)
323         enddo
324        
325 <       pe = pe_local
646 <    endif
647 < #else
648 < ! Copy local array into return array for c
649 <    f = f+fTemp
650 <    t = t+tTemp
325 >    endif    
326   #endif
327  
328 <    potE = pe
328 >    if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then
329 >      
330 >       if (FF_uses_RF .and. SimUsesRF()) then
331 >          
332 > #ifdef IS_MPI
333 >          call scatter(rf_Row,rf,plan_row3d)
334 >          call scatter(rf_Col,rf_Temp,plan_col3d)
335 >          do i = 1,nlocal
336 >             rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
337 >          end do
338 > #endif
339 >          
340 >          do i = 1, getNlocal()
341  
342 <
656 <    if (do_stress) then
342 >             rfpot = 0.0_DP
343   #ifdef IS_MPI
344 <       mpi_allreduce = (tau,tauTemp,9,mpi_double_precision,mpi_sum, &
659 <            mpi_comm_world,mpi_err)
344 >             me_i = atid_row(i)
345   #else
346 <       tau = tauTemp
347 < #endif      
346 >             me_i = atid(i)
347 > #endif
348 >             call getElementProperty(atypes, me_i, "is_DP", is_DP_i)      
349 >             if ( is_DP_i ) then
350 >                call getElementProperty(atypes, me_i, "dipole_moment", mu_i)
351 >                !! The reaction field needs to include a self contribution
352 >                !! to the field:
353 >                call accumulate_self_rf(i, mu_i, u_l)            
354 >                !! Get the reaction field contribution to the
355 >                !! potential and torques:
356 >                call reaction_field_final(i, mu_i, u_l, rfpot, t, do_pot)
357 > #ifdef IS_MPI
358 >                pot_local = pot_local + rfpot
359 > #else
360 >                pot = pot + rfpot
361 > #endif
362 >             endif            
363 >          enddo
364 >       endif
365      endif
366  
665 –  end subroutine do_force_loop
367  
368 + #ifdef IS_MPI
369  
370 +    if (do_pot) then
371 +       pot = pot_local
372 +       !! we assume the c code will do the allreduce to get the total potential
373 +       !! we could do it right here if we needed to...
374 +    endif
375  
376 +    if (do_stress) then
377 +       call mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, &
378 +            mpi_comm_world,mpi_err)
379 +       call mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, &
380 +            mpi_comm_world,mpi_err)
381 +    endif
382  
383 + #else
384  
385 +    if (do_stress) then
386 +       tau = tau_Temp
387 +       virial = virial_Temp
388 +    endif
389  
390 + #endif
391 +    
392 +  end subroutine do_force_loop
393  
394  
674 –
675 –
395   !! Calculate any pre-force loop components and update nlist if necessary.
396    subroutine do_preForce(updateNlist)
397      logical, intent(inout) :: updateNlist
# Line 681 | Line 400 | contains
400  
401    end subroutine do_preForce
402  
403 <
685 <
686 <
687 <
688 <
689 <
690 <
691 <
692 <
693 <
694 <
695 <
696 < !! Calculate any post force loop components, i.e. reaction field, etc.
403 >  !! Calculate any post force loop components, i.e. reaction field, etc.
404    subroutine do_postForce()
405  
406  
407  
408    end subroutine do_postForce
409  
410 +  subroutine do_pair(i, j, rijsq, d, do_pot, do_stress)
411  
412 +    real( kind = dp ) :: pot
413 +    real( kind = dp ), dimension(3,getNlocal()) :: u_l
414 +    real (kind=dp), dimension(9,getNlocal()) :: A
415 +    real (kind=dp), dimension(3,getNlocal()) :: f
416 +    real (kind=dp), dimension(3,getNlocal()) :: t
417  
418 +    logical, intent(inout) :: do_pot, do_stress
419 +    integer, intent(in) :: i, j
420 +    real ( kind = dp ), intent(inout)    :: rijsq
421 +    real ( kind = dp )                :: r
422 +    real ( kind = dp ), intent(inout) :: d(3)
423 +    logical :: is_LJ_i, is_LJ_j
424 +    logical :: is_DP_i, is_DP_j
425 +    logical :: is_Sticky_i, is_Sticky_j
426 +    integer :: me_i, me_j
427  
428 <
707 <
708 <
709 <
710 <
711 <
712 <
713 <
714 <
715 <
716 <
717 <
718 <
719 <  subroutine do_pair(atype_i,atype_j,i,j,r_ij,rx_ij,ry_ij,rz_ij)
720 <    type (atype ), pointer, intent(inout) :: atype_i
721 <    type (atype ), pointer, intent(inout) :: atype_j
722 <    integer :: i
723 <    integer :: j
724 <    real ( kind = dp ), intent(inout) :: rx_ij
725 <    real ( kind = dp ), intent(inout) :: ry_ij
726 <    real ( kind = dp ), intent(inout) :: rz_ij
727 <
728 <
729 <    real( kind = dp ) :: fx = 0.0_dp
730 <    real( kind = dp ) :: fy = 0.0_dp
731 <    real( kind = dp ) :: fz = 0.0_dp  
732 <  
733 <    real( kind = dp ) ::  drdx = 0.0_dp
734 <    real( kind = dp ) ::  drdy = 0.0_dp
735 <    real( kind = dp ) ::  drdz = 0.0_dp
428 >    r = sqrt(rijsq)
429      
430 + #ifdef IS_MPI
431  
432 <    if (Atype_i%is_LJ .and. Atype_j%is_LJ) then
433 <       call getLJForce(r,pot,dudr,ljAtype_i,ljAtype_j,fx,fy,fz)
740 <    endif
432 >    me_i = atid_row(i)
433 >    me_j = atid_col(j)
434  
742 –    if (Atype_i%is_dp .and. Atype_j%is_dp) then
743 –
744 – #ifdef IS_MPI
745 –       call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, &
746 –            ulRow(:,i), ulCol(:,j), rt, rrf, pot)
435   #else
748 –       call dipole_dipole(i, j, atype_i, atype_j, rx_ij, ry_ij, rz_ij, r_ij, &
749 –            ul(:,i), ul(:,j), rt, rrf, pot)
750 – #endif
436  
437 <       if (do_reaction_field) then
438 < #ifdef IS_MPI
439 <          call accumulate_rf(i, j, r_ij, rflRow(:,i), rflCol(:j), &
755 <               ulRow(:i), ulCol(:,j), rt, rrf)
756 < #else
757 <          call accumulate_rf(i, j, r_ij, rfl(:,i), rfl(:j), &
758 <               ul(:,i), ul(:,j), rt, rrf)
437 >    me_i = atid(i)
438 >    me_j = atid(j)
439 >
440   #endif
760 –       endif
441  
442  
443 +    if (FF_uses_LJ .and. SimUsesLJ()) then
444 +       call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i)
445 +       call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j)
446 +      
447 +       if ( is_LJ_i .and. is_LJ_j ) &
448 +            call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress)
449      endif
450 +      
451  
452 <    if (Atype_i%is_sticky .and. Atype_j%is_sticky) then
453 <       call getstickyforce(r,pot,dudr,ljAtype_i,ljAtype_j)
454 <    endif
768 <
452 >    if (FF_uses_dipoles .and. SimUsesDipoles()) then
453 >       call getElementProperty(atypes, me_i, "is_DP", is_DP_i)
454 >       call getElementProperty(atypes, me_j, "is_DP", is_DP_j)
455        
456 < #ifdef IS_MPI
457 <                eRow(i) = eRow(i) + pot*0.5
458 <                eCol(i) = eCol(i) + pot*0.5
459 < #else
460 <                    pe = pe + pot
775 < #endif                
456 >       if ( is_DP_i .and. is_DP_j ) then
457 >          
458 >          call do_dipole_pair(i, j, d, r, pot, u_l, f, t, do_pot, do_stress)
459 >          
460 >          if (FF_uses_RF .and. SimUsesRF()) then
461              
462 <                drdx = -rxij / r
463 <                drdy = -ryij / r
464 <                drdz = -rzij / r
465 <                
466 <                fx = dudr * drdx
467 <                fy = dudr * drdy
468 <                fz = dudr * drdz
462 >             call accumulate_rf(i, j, r, u_l)
463 >             call rf_correct_forces(i, j, d, r, u_l, f, do_stress)
464 >            
465 >          endif
466 >          
467 >       endif
468 >    endif
469  
470 +    if (FF_uses_Sticky .and. SimUsesSticky()) then
471  
472 <
473 <
474 <
475 <
476 <                
477 < #ifdef IS_MPI
478 <                fCol(1,j) = fCol(1,j) - fx
479 <                fCol(2,j) = fCol(2,j) - fy
480 <                fCol(3,j) = fCol(3,j) - fz
795 <                
796 <                fRow(1,j) = fRow(1,j) + fx
797 <                fRow(2,j) = fRow(2,j) + fy
798 <                fRow(3,j) = fRow(3,j) + fz
799 < #else
800 <                fTemp(1,j) = fTemp(1,j) - fx
801 <                fTemp(2,j) = fTemp(2,j) - fy
802 <                fTemp(3,j) = fTemp(3,j) - fz
803 <                fTemp(1,i) = fTemp(1,i) + fx
804 <                fTemp(2,i) = fTemp(2,i) + fy
805 <                fTemp(3,i) = fTemp(3,i) + fz
806 < #endif
807 <                
808 <                if (do_stress) then
809 <                   tauTemp(1) = tauTemp(1) + fx * rxij
810 <                   tauTemp(2) = tauTemp(2) + fx * ryij
811 <                   tauTemp(3) = tauTemp(3) + fx * rzij
812 <                   tauTemp(4) = tauTemp(4) + fy * rxij
813 <                   tauTemp(5) = tauTemp(5) + fy * ryij
814 <                   tauTemp(6) = tauTemp(6) + fy * rzij
815 <                   tauTemp(7) = tauTemp(7) + fz * rxij
816 <                   tauTemp(8) = tauTemp(8) + fz * ryij
817 <                   tauTemp(9) = tauTemp(9) + fz * rzij
818 <                endif
819 <
820 <
821 <
472 >       call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i)
473 >       call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j)
474 >      
475 >       if ( is_Sticky_i .and. is_Sticky_j ) then
476 >          call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, &
477 >               do_pot, do_stress)
478 >       endif
479 >    endif
480 >      
481    end subroutine do_pair
482  
483  
484 <
485 <
827 <
828 <
829 <
830 <
831 <
832 <
833 <
834 <
835 <
836 <
837 <
838 <
839 <  subroutine get_interatomic_vector(q_i,q_j,rx_ij,ry_ij,rz_ij,r_sq,r_ij)
840 < !---------------- Arguments-------------------------------
841 <   !! index i
842 <
843 <    !! Position array
484 >  subroutine get_interatomic_vector(q_i, q_j, d, r_sq)
485 >    
486      real (kind = dp), dimension(3) :: q_i
487      real (kind = dp), dimension(3) :: q_j
846 –    !! x component of vector between i and j
847 –    real ( kind = dp ), intent(out)  :: rx_ij
848 –    !! y component of vector between i and j
849 –    real ( kind = dp ), intent(out)  :: ry_ij
850 –    !! z component of vector between i and j
851 –    real ( kind = dp ), intent(out)  :: rz_ij
852 –    !! magnitude of r squared
488      real ( kind = dp ), intent(out) :: r_sq
854 –    !! magnitude of vector r between atoms i and j.
855 –    real ( kind = dp ), intent(out) :: r_ij
856 –    !! wrap into periodic box.
857 –    logical, intent(in) :: wrap
858 –
859 – !--------------- Local Variables---------------------------
860 –    !! Distance between i and j
489      real( kind = dp ) :: d(3)
862 – !---------------- END DECLARATIONS-------------------------
490  
864 –
865 – ! Find distance between i and j
491      d(1:3) = q_i(1:3) - q_j(1:3)
867 –
868 – ! Wrap back into periodic box if necessary
869 –    if ( wrap ) then
870 –       d(1:3) = d(1:3) - thisSim%box(1:3) * sign(1.0_dp,thisSim%box(1:3)) * &
871 –            int(abs(d(1:3)/thisSim%box(1:3) + 0.5_dp)
872 –    end if
492      
493 < !   Find Magnitude of the vector
493 >    ! Wrap back into periodic box if necessary
494 >    if ( SimUsesPBC() ) then
495 >       d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,box(1:3)) * &
496 >            int(abs(d(1:3)/box(1:3) + 0.5_dp))
497 >    endif
498 >    
499      r_sq = dot_product(d,d)
500 <    r_ij = sqrt(r_sq)
500 >        
501 >  end subroutine get_interatomic_vector
502  
503 < !   Set each component for force calculation
504 <    rx_ij = d(1)
880 <    ry_ij = d(2)
881 <    rz_ij = d(3)
503 >  subroutine check_initialization(error)
504 >    integer, intent(out) :: error
505  
506 +    error = 0
507 +    ! Make sure we are properly initialized.
508 +    if (.not. do_Forces_initialized) then
509 +       write(default_error,*) "ERROR: do_Forces has not been initialized!"
510 +       error = -1
511 +       return
512 +    endif
513 + #ifdef IS_MPI
514 +    if (.not. isMPISimSet()) then
515 +       write(default_error,*) "ERROR: mpiSimulation has not been initialized!"
516 +       error = -1
517 +       return
518 +    endif
519 + #endif
520  
521 <  end subroutine get_interatomic_vector
521 >    return
522 >  end subroutine check_initialization
523  
524 <  subroutine zero_module_variables()
524 >  
525 >  subroutine zero_work_arrays()
526 >    
527 > #ifdef IS_MPI
528  
529 < #ifndef IS_MPI
530 <
890 <    pe = 0.0E0_DP
891 <    tauTemp = 0.0_dp
892 <    fTemp = 0.0_dp
893 <    tTemp = 0.0_dp
894 < #else
895 <    qRow = 0.0_dp
896 <    qCol = 0.0_dp
529 >    q_Row = 0.0_dp
530 >    q_Col = 0.0_dp  
531      
532 <    muRow = 0.0_dp
533 <    muCol = 0.0_dp
532 >    u_l_Row = 0.0_dp
533 >    u_l_Col = 0.0_dp
534      
535 <    u_lRow = 0.0_dp
536 <    u_lCol = 0.0_dp
535 >    A_Row = 0.0_dp
536 >    A_Col = 0.0_dp
537      
538 <    ARow = 0.0_dp
539 <    ACol = 0.0_dp
540 <    
541 <    fRow = 0.0_dp
542 <    fCol = 0.0_dp
543 <    
544 <  
911 <    tRow = 0.0_dp
912 <    tCol = 0.0_dp
538 >    f_Row = 0.0_dp
539 >    f_Col = 0.0_dp
540 >    f_Temp = 0.0_dp
541 >      
542 >    t_Row = 0.0_dp
543 >    t_Col = 0.0_dp
544 >    t_Temp = 0.0_dp
545  
546 <  
546 >    pot_Row = 0.0_dp
547 >    pot_Col = 0.0_dp
548 >    pot_Temp = 0.0_dp
549  
916 –    eRow = 0.0_dp
917 –    eCol = 0.0_dp
918 –    eTemp = 0.0_dp
550   #endif
551  
552 <  end subroutine zero_module_variables
552 >    tau_Temp = 0.0_dp
553 >    virial_Temp = 0.0_dp
554 >    
555 >  end subroutine zero_work_arrays
556 >  
557  
558 < #ifdef IS_MPI
559 < !! Function to properly build neighbor lists in MPI using newtons 3rd law.
560 < !! We don't want 2 processors doing the same i j pair twice.
561 < !! Also checks to see if i and j are the same particle.
562 <  function mpi_cycle_jLoop(i,j) result(do_cycle)
563 < !--------------- Arguments--------------------------
564 < ! Index i
565 <    integer,intent(in) :: i
566 < ! Index j
567 <    integer,intent(in) :: j
568 < ! Result do_cycle
558 >  !! Function to properly build neighbor lists in MPI using newtons 3rd law.
559 >  !! We don't want 2 processors doing the same i j pair twice.
560 >  !! Also checks to see if i and j are the same particle.
561 >
562 >  function checkExcludes(atom1,atom2) result(do_cycle)
563 >    !--------------- Arguments--------------------------
564 >    ! Index i
565 >    integer,intent(in) :: atom1
566 >    ! Index j
567 >    integer,intent(in), optional :: atom2
568 >    ! Result do_cycle
569      logical :: do_cycle
570 < !--------------- Local variables--------------------
570 >    !--------------- Local variables--------------------
571      integer :: tag_i
572      integer :: tag_j
573 < !--------------- END DECLARATIONS------------------    
574 <    tag_i = tagRow(i)
575 <    tag_j = tagColumn(j)
573 >    integer :: i, j
574 >    !--------------- END DECLARATIONS------------------  
575 >    do_cycle = .false.
576 >    
577 > #ifdef IS_MPI
578 >    tag_i = tagRow(atom1)
579 > #else
580 >    tag_i = tag(atom1)
581 > #endif
582 >    
583 >    !! Check global excludes first
584 >    if (.not. present(atom2)) then
585 >       do i = 1, nExcludes_global
586 >          if (excludeGlobal(i) == tag_i) then
587 >             do_cycle = .true.
588 >             return
589 >          end if
590 >       end do
591 >       return !! return after checking globals
592 >    end if
593  
594 <    do_cycle = .false.
595 <
594 >    !! we return if atom2 not present here.
595 >    tag_j = tagColumn(atom2)
596 >    
597      if (tag_i == tag_j) then
598         do_cycle = .true.
599         return
600      end if
601 <
601 >    
602      if (tag_i < tag_j) then
603         if (mod(tag_i + tag_j,2) == 0) do_cycle = .true.
604         return
605      else                
606         if (mod(tag_i + tag_j,2) == 1) do_cycle = .true.
607      endif
608 <  end function mpi_cycle_jLoop
609 < #endif
608 >            
609 >    do i = 1, nExcludes_local
610 >       if ((tag_i == excludesLocal(1,i)) .and. (excludesLocal(2,i) < 0)) then
611 >          do_cycle = .true.
612 >          return
613 >       end if
614 >    end do
615 >    
616 >    
617 >  end function checkExcludes
618  
619 +  function FF_UsesDirectionalAtoms() result(doesit)
620 +    logical :: doesit
621 +    doesit = FF_uses_dipoles .or. FF_uses_sticky .or. &
622 +         FF_uses_GB .or. FF_uses_RF
623 +  end function FF_UsesDirectionalAtoms
624 +  
625 +  function FF_RequiresPrepairCalc() result(doesit)
626 +    logical :: doesit
627 +    doesit = FF_uses_EAM
628 +  end function FF_RequiresPrepairCalc
629 +  
630 +  function FF_RequiresPostpairCalc() result(doesit)
631 +    logical :: doesit
632 +    doesit = FF_uses_RF
633 +  end function FF_RequiresPostpairCalc
634 +  
635   end module do_Forces

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