1 |
module long_range_forces |
2 |
use definitions, ONLY : dp, ndim |
3 |
use simulation |
4 |
#ifdef MPI |
5 |
use mpi_force_module |
6 |
#endif |
7 |
implicit none |
8 |
PRIVATE |
9 |
|
10 |
type, public :: ForceSelecter |
11 |
sequence |
12 |
|
13 |
logical :: is_dipole |
14 |
logical :: is_vdw |
15 |
logical :: is_lj |
16 |
logical :: is_ssd |
17 |
|
18 |
end type ForceSelecter |
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|
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|
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|
22 |
|
23 |
|
24 |
contains |
25 |
|
26 |
|
27 |
subroutine long_range_force(nComponents,nDim,q,rField,t,rF,A,TotPE) |
28 |
|
29 |
!-------------------- arguments--------------------------> |
30 |
! integer components |
31 |
integer, intent(in) :: nComponents ! number of Particles |
32 |
integer, intent(in) :: nDim ! number of dimensions |
33 |
|
34 |
! real scalars |
35 |
real( kind = dp ), intent(out), optional :: TotPE ! potential energy |
36 |
|
37 |
! real vectors |
38 |
real( kind = dp ),dimension(nDim,nComponents), & |
39 |
intent(inout) :: q ! position vector |
40 |
real( kind = dp ),dimension(nDim,nComponents), & |
41 |
intent(inout) :: f ! force vector |
42 |
real( kind = dp ),dimension(nDim,nComponents), & |
43 |
intent(inout) :: t ! torque vector |
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real( kind = dp ),dimension(nDim,nComponents), & |
45 |
intent(inout) :: rField ! reaction field vector |
46 |
real( kind = dp ),dimension(nDim,nDim), & |
47 |
intent(inout) :: A ! rotation matrix |
48 |
!------------------- end arguments-------------------------> |
49 |
|
50 |
|
51 |
!------------------- local variables-----------------------> |
52 |
real( kind = dp ), dimension(nDim) :: q_i |
53 |
real( kind = dp ), dimension(nDim) :: q_ij |
54 |
|
55 |
|
56 |
logical :: do_pot = .false. |
57 |
|
58 |
|
59 |
|
60 |
!!$ |
61 |
!!$ subroutine long_range_force ( check_exclude, & |
62 |
!!$ pair_i, pair_j, n_pairs, natoms, sigma, epslon, & |
63 |
!!$ box, & |
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!!$ rx, ry, rz, fx, fy, fz, & |
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!!$ v, & |
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!!$ update, point, list, maxnab, & |
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!!$ rx0, ry0, rz0, & |
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!!$ ux, uy, uz, & |
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!!$ tx, ty, tz, & |
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!!$ ex, ey, ez, & |
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!!$ mu, rrf, rtaper, & |
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!!$ dielectric, & |
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!!$ is_dipole, is_vdw, is_lj, is_ssd, & |
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!!$ Axx, Axy, Axz, & |
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!!$ Ayx, Ayy, Ayz, & |
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!!$ Azx, Azy, Azz ) |
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|
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|
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|
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! This routine implements the Verlet neighbor list for all of |
81 |
! the long range force calculations. After a pair has been |
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! determined to lie within the neighbor list, the pair is passed |
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! to the appropriate force functions. |
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|
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!!$ |
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!!$ |
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!!$ ! Passed Arguments |
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!!$ |
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!!$ integer :: n_pairs ! the number of excluded pairs |
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!!$ integer :: natoms ! the number of atoms in the system |
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!!$ integer :: maxnab ! the max number of neighbors for the verlet list |
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!!$ |
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!!$ logical(kind=2) :: check_exclude ! boolean to check for exclusion pairs |
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!!$ logical(kind=2) :: update ! boolean to update the neighbor list |
95 |
!!$ |
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!!$ double precision rcut ! the VDW/LJ cutoff radius |
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!!$ double precision rlist ! Verlet list cutoff |
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!!$ double precision box_x, box_y, box_z ! periodic boundry conditions |
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!!$ double precision rrf ! dipole reaction field cutoff |
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!!$ double precision rtaper ! the taper radius of the rxn field |
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!!$ double precision dielectric ! the dielectric cnst. of the rxn field |
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!!$ double precision v ! the potential energy |
103 |
!!$ |
104 |
!!$ |
105 |
!!$ |
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!!$ ! Passed Arrays |
107 |
!!$ |
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!!$ integer, dimension(n_pairs):: pair_i, pair_j ! the excluded pairs i and j |
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!!$ integer, dimension(natoms) :: point ! the Verlet list ptr array |
110 |
!!$ integer, dimension(maxnab) :: list ! the verlet list |
111 |
!!$ |
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!!$ logical(kind=2), dimension(natoms) :: is_dipole ! dipole boolean array |
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!!$ logical(kind=2), dimension(natoms) :: is_vdw ! VDW boolean array |
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!!$ logical(kind=2), dimension(natoms) :: is_lj ! LJ boolean array |
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!!$ logical(kind=2), dimension(natoms) :: is_ssd ! ssd boolean array |
116 |
!!$ |
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!!$ double precision, dimension(natoms) :: sigma ! VDW/LJ distance prmtr. |
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!!$ double precision, dimension(natoms) :: epslon ! VDW/LJ well depth prmtr. |
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!!$ double precision, dimension(natoms) :: rx, ry, rz ! positions |
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!!$ double precision, dimension(natoms) :: fx, fy, fz ! forces |
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!!$ double precision, dimension(natoms) :: rx0, ry0, rz0 ! intial verlet positions |
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!!$ double precision, dimension(natoms) :: ux, uy, uz ! dipole unit vectors |
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!!$ double precision, dimension(natoms) :: tx, ty, tz ! torsions |
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!!$ double precision, dimension(natoms) :: ex, ey, ez ! reacion field |
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!!$ double precision, dimension(natoms) :: mu ! dipole moments |
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!!$ double precision, dimension(natoms) :: Axx, Axy, Axz ! rotational array |
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!!$ double precision, dimension(natoms) :: Ayx, Ayy, Ayz ! |
128 |
!!$ double precision, dimension(natoms) :: Azx, Azy, Azz ! |
129 |
!!$ |
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!!$ ! local variables |
131 |
!!$ |
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!!$ double precision rxi, ryi, rzi |
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!!$ double precision rcutsq, rlstsq, rrfsq, rijsq, rij |
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!!$ double precision rxij, ryij, rzij |
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!!$ double precision prerf ! a reaction field preterm |
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!!$ |
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!!$ double precision, dimension(9,natoms) :: A |
138 |
!!$ |
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!!$ integer :: i, j, k, ix, jx, nlist |
140 |
!!$ integer :: jbeg, jend, jnab |
141 |
!!$ |
142 |
!!$ logical :: exclude_temp1, exclude_temp2, exclude |
143 |
|
144 |
|
145 |
!******************************************************************* |
146 |
!!$ |
147 |
!!$ do i=1, natoms |
148 |
!!$ A(1,i) = Axx(i) |
149 |
!!$ A(2,i) = Axy(i) |
150 |
!!$ A(3,i) = Axz(i) |
151 |
!!$ |
152 |
!!$ A(4,i) = Ayx(i) |
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!!$ A(5,i) = Ayy(i) |
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!!$ A(6,i) = Ayz(i) |
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!!$ |
156 |
!!$ A(7,i) = Azx(i) |
157 |
!!$ A(8,i) = Azy(i) |
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!!$ A(9,i) = Azz(i) |
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!!$ end do |
160 |
|
161 |
|
162 |
|
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if (present(TotPE)) do_pot = .true. |
164 |
|
165 |
rlstsq = rlist * rlist |
166 |
rcutsq = rcut * rcut |
167 |
rrfsq = rrf * rrf |
168 |
|
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prerf = 14.39257d0 * 2.0d0 * ( dielectric - 1.0d0 ) / & |
170 |
( ( 2.0d0 * dielectric + 1.0d0 ) * rrfsq * rrf ) |
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|
172 |
|
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! ** zero forces ** |
174 |
f = 0.0_dp |
175 |
t = 0.0_dp |
176 |
rF = 0.0_dp |
177 |
|
178 |
TotPE = 0.0_dp |
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|
180 |
|
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|
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if ( update ) then |
183 |
|
184 |
|
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! ** save current configuration, construct ** |
186 |
! ** neighbour list and calculate forces ** |
187 |
|
188 |
call long_range_save(natoms,rx,ry,rz,rx0,ry0,rz0) |
189 |
|
190 |
nlist = 0 |
191 |
|
192 |
do i = 1, natoms - 1 |
193 |
|
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point(i) = nlist + 1 |
195 |
|
196 |
q_i(1:nDim) = q(1:nDim,i) |
197 |
|
198 |
rxi = rx(i) |
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ryi = ry(i) |
200 |
rzi = rz(i) |
201 |
|
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do j = i + 1, natoms |
203 |
|
204 |
q_ij(1:nDim) = q(1:nDim,j) - q_i(1:nDim) |
205 |
rxij = rx(j) - rxi |
206 |
ryij = ry(j) - ryi |
207 |
rzij = rz(j) - rzi |
208 |
|
209 |
exclude = .false. |
210 |
|
211 |
if( check_exclude ) then |
212 |
|
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do k = 1, n_pairs |
214 |
|
215 |
! add 1 for c -> fortran indexing |
216 |
ix = pair_i(k) + 1 |
217 |
jx = pair_j(k) + 1 |
218 |
exclude_temp1 = (i.eq.ix).and.(j.eq.jx) |
219 |
exclude_temp2 = (i.eq.jx).and.(j.eq.ix) |
220 |
|
221 |
if(exclude_temp1.or.exclude_temp2) then |
222 |
|
223 |
exclude = .true. |
224 |
endif |
225 |
enddo |
226 |
endif |
227 |
|
228 |
if(.not.exclude) then |
229 |
|
230 |
rxij = rxij - box_x * dsign( 1.0d0, rxij ) & |
231 |
* int( (dabs( rxij / box_x ) + 0.5d0) ) |
232 |
ryij = ryij - box_y * dsign( 1.0d0, ryij ) & |
233 |
* int( (dabs( ryij / box_y ) + 0.5d0) ) |
234 |
rzij = rzij - box_z * dsign( 1.0d0, rzij ) & |
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* int( (dabs( rzij / box_z ) + 0.5d0) ) |
236 |
|
237 |
rijsq = rxij * rxij + ryij * ryij + rzij * rzij |
238 |
|
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if ( rijsq .lt. rlstsq ) then |
240 |
|
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nlist = nlist + 1 |
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list(nlist) = j |
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|
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! ** remove this check if maxnab is appropriate ** |
245 |
|
246 |
if ( nlist .eq. maxnab ) then |
247 |
write(*,*) i, j, nlist, maxnab, rijsq, rlstsq |
248 |
stop 'list too small' |
249 |
endif |
250 |
|
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if ( rijsq .lt. rcutsq ) then |
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|
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if ( is_vdw(i) .and. is_vdw(j) ) then |
254 |
call force_VDW( i, j, rcutsq, rijsq, sigma, epslon, & |
255 |
v, fx, fy, fz, rxij, ryij, rzij, natoms ) |
256 |
endif |
257 |
|
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if ( is_lj(i) .and. is_lj(j) ) then |
259 |
call force_lj( i, j, rcutsq, rijsq, sigma, epslon, v, & |
260 |
fx, fy, fz, rxij, ryij, rzij, natoms ) |
261 |
endif |
262 |
|
263 |
if( is_ssd(i) .and. is_ssd(j) ) then |
264 |
|
265 |
rij = dsqrt(rijsq); |
266 |
|
267 |
call ssd_forces( natoms, i, j, i, j, rxij, ryij, rzij, & |
268 |
rij, v, rijsq, fx, fy, fz, tx, ty, tz, A ) |
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end if |
270 |
|
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endif |
272 |
|
273 |
if( is_dipole(i) .and. is_dipole(j) ) then |
274 |
if( rijsq .lt. rrfsq ) then |
275 |
|
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call dipole_rf( i, j, rrfsq, rijsq, v, rxij, ryij, & |
277 |
rzij, rrf, dielectric, rtaper, natoms, & |
278 |
ux, uy, uz, mu, fx, fy, fz, tx, ty, tz, & |
279 |
ex, ey, ez, prerf ) |
280 |
endif |
281 |
end if |
282 |
endif |
283 |
endif |
284 |
|
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enddo |
286 |
|
287 |
end do |
288 |
|
289 |
point(natoms) = nlist + 1 |
290 |
|
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else |
292 |
|
293 |
|
294 |
!** use the list to find the neighbours ** |
295 |
|
296 |
do i = 1, natoms - 1 |
297 |
|
298 |
jbeg = point(i) |
299 |
jend = point(i+1) - 1 |
300 |
|
301 |
!** check that atom i has neighbours ** |
302 |
|
303 |
if( jbeg .le. jend ) then |
304 |
|
305 |
rxi = rx(i) |
306 |
ryi = ry(i) |
307 |
rzi = rz(i) |
308 |
|
309 |
do jnab = jbeg, jend |
310 |
|
311 |
j = list(jnab) |
312 |
|
313 |
rxij = rx(j) - rxi |
314 |
ryij = ry(j) - ryi |
315 |
rzij = rz(j) - rzi |
316 |
|
317 |
rxij = rxij - box_x * dsign( 1.0d0, rxij ) & |
318 |
* int( dabs( rxij / box_x ) + 0.5d0 ) |
319 |
ryij = ryij - box_y * dsign( 1.0d0, ryij ) & |
320 |
* int( dabs( ryij / box_y ) + 0.5d0 ) |
321 |
rzij = rzij - box_z * dsign( 1.0d0, rzij ) & |
322 |
* int( dabs( rzij / box_z ) + 0.5d0 ) |
323 |
|
324 |
rijsq = rxij * rxij + ryij * ryij + rzij * rzij |
325 |
|
326 |
if ( rijsq .lt. rcutsq ) then |
327 |
|
328 |
if ( is_vdw(i) .and. is_vdw(j) ) then |
329 |
call force_VDW( i, j, rcutsq, rijsq, sigma, epslon, & |
330 |
v, fx, fy, fz, rxij, ryij, rzij, natoms ) |
331 |
endif |
332 |
|
333 |
if ( is_lj(i) .and. is_lj(j) ) then |
334 |
call force_lj( i, j, rcutsq, rijsq, sigma, epslon, v, & |
335 |
fx, fy, fz, rxij, ryij, rzij, natoms ) |
336 |
endif |
337 |
|
338 |
if( is_ssd(i) .and. is_ssd(j) ) then |
339 |
|
340 |
rij = dsqrt(rijsq); |
341 |
|
342 |
call ssd_forces( natoms, i, j, i, j, rxij, ryij, rzij, & |
343 |
rij, v, rijsq, fx, fy, fz, tx, ty, tz, A ) |
344 |
end if |
345 |
|
346 |
endif |
347 |
|
348 |
|
349 |
if( is_dipole(i) .and. is_dipole(j) ) then |
350 |
if( rijsq .lt. rrfsq ) then |
351 |
|
352 |
call dipole_rf( i, j, rrfsq, rijsq, v, rxij, ryij, & |
353 |
rzij, rrf, dielectric, rtaper, natoms, & |
354 |
ux, uy, uz, mu, fx, fy, fz, tx, ty, tz, & |
355 |
ex, ey, ez, prerf ) |
356 |
endif |
357 |
endif |
358 |
|
359 |
end do |
360 |
endif |
361 |
end do |
362 |
endif |
363 |
|
364 |
! calculate the reaction field effect |
365 |
|
366 |
!!$ call reaction_field( v, prerf, natoms, mu, ux, uy, uz, tx, ty, tz, & |
367 |
!!$ ex, ey, ez, is_dipole ) |
368 |
|
369 |
|
370 |
end subroutine long_range_force |
371 |
|
372 |
|
373 |
|
374 |
subroutine long_range_check ( rcut, rlist, update, natoms, & |
375 |
rx,ry,rz,rx0,ry0,rz0) |
376 |
|
377 |
|
378 |
!******************************************************************* |
379 |
!** decides whether the list needs to be reconstructed. ** |
380 |
!** ** |
381 |
!** principal variables: ** |
382 |
!** ** |
383 |
!** real rx(n),ry(n),rz(n) atom positions ** |
384 |
!** real rx0(n),ry0(n),rz0(n) coordinates at last update ** |
385 |
!** real rlist radius of verlet list ** |
386 |
!** real rcut cutoff distance for forces ** |
387 |
!** real dispmx largest displacement ** |
388 |
!** integer n number of atoms ** |
389 |
!** logical update if true the list is updated ** |
390 |
!** ** |
391 |
!** usage: ** |
392 |
!** ** |
393 |
!** check is called to set update before every call to force. ** |
394 |
!******************************************************************* |
395 |
|
396 |
|
397 |
! Passed variables |
398 |
|
399 |
integer :: natoms |
400 |
|
401 |
logical(kind=2) :: update |
402 |
|
403 |
double precision rcut, rlist |
404 |
|
405 |
! Passed arrays |
406 |
double precision, dimension(natoms) :: rx, ry, rz |
407 |
double precision, dimension(natoms) :: rx0, ry0, rz0 |
408 |
|
409 |
! local variables |
410 |
|
411 |
double precision dispmx |
412 |
|
413 |
integer :: i |
414 |
|
415 |
!******************************************************************* |
416 |
|
417 |
!** calculate maximum displacement since last update ** |
418 |
|
419 |
dispmx = 0.0d0 |
420 |
|
421 |
do i = 1, natoms |
422 |
|
423 |
!write(*,*) 'calling displacement', i |
424 |
|
425 |
dispmx = max ( dabs ( rx(i) - rx0(i) ), dispmx ) |
426 |
dispmx = max ( dabs ( ry(i) - ry0(i) ), dispmx ) |
427 |
dispmx = max ( dabs ( rz(i) - rz0(i) ), dispmx ) |
428 |
|
429 |
!write(*,*) 'called displacement', i |
430 |
|
431 |
end do |
432 |
|
433 |
!** a conservative test of the list skin crossing ** |
434 |
|
435 |
dispmx = 2.0d0 * dsqrt ( 3.0d0 * dispmx ** 2 ) |
436 |
|
437 |
update = ( dispmx .gt. ( rlist - rcut ) ) |
438 |
|
439 |
|
440 |
return |
441 |
end subroutine long_range_check |
442 |
|
443 |
|
444 |
|
445 |
subroutine long_range_save(natoms,rx,ry,rz,rx0,ry0,rz0) |
446 |
|
447 |
|
448 |
!******************************************************************* |
449 |
!** saves current configuration for future checking. ** |
450 |
!** ** |
451 |
!** principal variables: ** |
452 |
!** ** |
453 |
!** real rx(n),ry(n),rz(n) atom positions ** |
454 |
!** real rx0(n),ry0(n),rz0(n) storage locations for save ** |
455 |
!** integer n number of atoms ** |
456 |
!** ** |
457 |
!** usage: ** |
458 |
!** ** |
459 |
!** save is called whenever the new verlet list is constructed. ** |
460 |
!******************************************************************* |
461 |
|
462 |
integer :: i |
463 |
|
464 |
integer :: natoms |
465 |
|
466 |
double precision, dimension(natoms) :: rx, ry, rz |
467 |
double precision, dimension(natoms) :: rx0, ry0, rz0 |
468 |
|
469 |
!******************************************************************* |
470 |
|
471 |
do i = 1, natoms |
472 |
|
473 |
rx0(i) = rx(i) |
474 |
ry0(i) = ry(i) |
475 |
rz0(i) = rz(i) |
476 |
|
477 |
end do |
478 |
|
479 |
return |
480 |
end subroutine long_range_save |
481 |
|
482 |
end module long_range_forces |