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 |
!! This Module Calculates forces due to SSD potential and VDW interactions |
43 |
!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. |
44 |
|
45 |
!! This module contains the Public procedures: |
46 |
|
47 |
|
48 |
!! Corresponds to the force field defined in ssd_FF.cpp |
49 |
!! @author Charles F. Vardeman II |
50 |
!! @author Matthew Meineke |
51 |
!! @author Christopher Fennell |
52 |
!! @author J. Daniel Gezelter |
53 |
!! @version $Id: sticky.F90,v 1.14 2005-08-26 21:30:41 chrisfen Exp $, $Date: 2005-08-26 21:30:41 $, $Name: not supported by cvs2svn $, $Revision: 1.14 $ |
54 |
|
55 |
module sticky |
56 |
|
57 |
use force_globals |
58 |
use definitions |
59 |
use atype_module |
60 |
use vector_class |
61 |
use simulation |
62 |
use status |
63 |
#ifdef IS_MPI |
64 |
use mpiSimulation |
65 |
#endif |
66 |
implicit none |
67 |
|
68 |
PRIVATE |
69 |
|
70 |
public :: newStickyType |
71 |
public :: do_sticky_pair |
72 |
public :: destroyStickyTypes |
73 |
public :: do_sticky_power_pair |
74 |
public :: getStickyCut |
75 |
public :: getStickyPowerCut |
76 |
|
77 |
type :: StickyList |
78 |
integer :: c_ident |
79 |
real( kind = dp ) :: w0 = 0.0_dp |
80 |
real( kind = dp ) :: v0 = 0.0_dp |
81 |
real( kind = dp ) :: v0p = 0.0_dp |
82 |
real( kind = dp ) :: rl = 0.0_dp |
83 |
real( kind = dp ) :: ru = 0.0_dp |
84 |
real( kind = dp ) :: rlp = 0.0_dp |
85 |
real( kind = dp ) :: rup = 0.0_dp |
86 |
real( kind = dp ) :: rbig = 0.0_dp |
87 |
end type StickyList |
88 |
|
89 |
type(StickyList), dimension(:),allocatable :: StickyMap |
90 |
|
91 |
contains |
92 |
|
93 |
subroutine newStickyType(c_ident, w0, v0, v0p, rl, ru, rlp, rup, isError) |
94 |
|
95 |
integer, intent(in) :: c_ident |
96 |
integer, intent(inout) :: isError |
97 |
real( kind = dp ), intent(in) :: w0, v0, v0p |
98 |
real( kind = dp ), intent(in) :: rl, ru |
99 |
real( kind = dp ), intent(in) :: rlp, rup |
100 |
integer :: nATypes, myATID |
101 |
|
102 |
|
103 |
isError = 0 |
104 |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
105 |
|
106 |
!! Be simple-minded and assume that we need a StickyMap that |
107 |
!! is the same size as the total number of atom types |
108 |
|
109 |
if (.not.allocated(StickyMap)) then |
110 |
|
111 |
nAtypes = getSize(atypes) |
112 |
|
113 |
if (nAtypes == 0) then |
114 |
isError = -1 |
115 |
return |
116 |
end if |
117 |
|
118 |
if (.not. allocated(StickyMap)) then |
119 |
allocate(StickyMap(nAtypes)) |
120 |
endif |
121 |
|
122 |
end if |
123 |
|
124 |
if (myATID .gt. size(StickyMap)) then |
125 |
isError = -1 |
126 |
return |
127 |
endif |
128 |
|
129 |
! set the values for StickyMap for this atom type: |
130 |
|
131 |
StickyMap(myATID)%c_ident = c_ident |
132 |
|
133 |
! we could pass all 5 parameters if we felt like it... |
134 |
|
135 |
StickyMap(myATID)%w0 = w0 |
136 |
StickyMap(myATID)%v0 = v0 |
137 |
StickyMap(myATID)%v0p = v0p |
138 |
StickyMap(myATID)%rl = rl |
139 |
StickyMap(myATID)%ru = ru |
140 |
StickyMap(myATID)%rlp = rlp |
141 |
StickyMap(myATID)%rup = rup |
142 |
|
143 |
if (StickyMap(myATID)%ru .gt. StickyMap(myATID)%rup) then |
144 |
StickyMap(myATID)%rbig = StickyMap(myATID)%ru |
145 |
else |
146 |
StickyMap(myATID)%rbig = StickyMap(myATID)%rup |
147 |
endif |
148 |
|
149 |
return |
150 |
end subroutine newStickyType |
151 |
|
152 |
function getStickyCut(atomID) result(cutValue) |
153 |
integer, intent(in) :: atomID |
154 |
real(kind=dp) :: cutValue |
155 |
|
156 |
cutValue = StickyMap(atomID)%rbig |
157 |
end function getStickyCut |
158 |
|
159 |
function getStickyPowerCut(atomID) result(cutValue) |
160 |
integer, intent(in) :: atomID |
161 |
real(kind=dp) :: cutValue |
162 |
|
163 |
cutValue = StickyMap(atomID)%rbig |
164 |
end function getStickyPowerCut |
165 |
|
166 |
subroutine do_sticky_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
167 |
pot, A, f, t, do_pot) |
168 |
|
169 |
!! This routine does only the sticky portion of the SSD potential |
170 |
!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. |
171 |
!! The Lennard-Jones and dipolar interaction must be handled separately. |
172 |
|
173 |
!! We assume that the rotation matrices have already been calculated |
174 |
!! and placed in the A array. |
175 |
|
176 |
!! i and j are pointers to the two SSD atoms |
177 |
|
178 |
integer, intent(in) :: atom1, atom2 |
179 |
real (kind=dp), intent(inout) :: rij, r2 |
180 |
real (kind=dp), dimension(3), intent(in) :: d |
181 |
real (kind=dp), dimension(3), intent(inout) :: fpair |
182 |
real (kind=dp) :: pot, vpair, sw |
183 |
real (kind=dp), dimension(9,nLocal) :: A |
184 |
real (kind=dp), dimension(3,nLocal) :: f |
185 |
real (kind=dp), dimension(3,nLocal) :: t |
186 |
logical, intent(in) :: do_pot |
187 |
|
188 |
real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
189 |
real (kind=dp) :: r3, r5, r6, s, sp, dsdr, dspdr |
190 |
real (kind=dp) :: wi, wj, w, wip, wjp, wp |
191 |
real (kind=dp) :: dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz |
192 |
real (kind=dp) :: dwipdx, dwipdy, dwipdz, dwjpdx, dwjpdy, dwjpdz |
193 |
real (kind=dp) :: dwidux, dwiduy, dwiduz, dwjdux, dwjduy, dwjduz |
194 |
real (kind=dp) :: dwipdux, dwipduy, dwipduz, dwjpdux, dwjpduy, dwjpduz |
195 |
real (kind=dp) :: zif, zis, zjf, zjs, uglyi, uglyj |
196 |
real (kind=dp) :: drdx, drdy, drdz |
197 |
real (kind=dp) :: txi, tyi, tzi, txj, tyj, tzj |
198 |
real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj |
199 |
real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji |
200 |
real (kind=dp) :: fxradial, fyradial, fzradial |
201 |
real (kind=dp) :: rijtest, rjitest |
202 |
real (kind=dp) :: radcomxi, radcomyi, radcomzi |
203 |
real (kind=dp) :: radcomxj, radcomyj, radcomzj |
204 |
integer :: id1, id2 |
205 |
integer :: me1, me2 |
206 |
real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig |
207 |
|
208 |
if (.not.allocated(StickyMap)) then |
209 |
call handleError("sticky", "no StickyMap was present before first call of do_sticky_pair!") |
210 |
return |
211 |
end if |
212 |
|
213 |
#ifdef IS_MPI |
214 |
me1 = atid_Row(atom1) |
215 |
me2 = atid_Col(atom2) |
216 |
#else |
217 |
me1 = atid(atom1) |
218 |
me2 = atid(atom2) |
219 |
#endif |
220 |
|
221 |
if (me1.eq.me2) then |
222 |
w0 = StickyMap(me1)%w0 |
223 |
v0 = StickyMap(me1)%v0 |
224 |
v0p = StickyMap(me1)%v0p |
225 |
rl = StickyMap(me1)%rl |
226 |
ru = StickyMap(me1)%ru |
227 |
rlp = StickyMap(me1)%rlp |
228 |
rup = StickyMap(me1)%rup |
229 |
rbig = StickyMap(me1)%rbig |
230 |
else |
231 |
! This is silly, but if you want 2 sticky types in your |
232 |
! simulation, we'll let you do it with the Lorentz- |
233 |
! Berthelot mixing rules. |
234 |
! (Warning: you'll be SLLLLLLLLLLLLLLLOOOOOOOOOOWWWWWWWWWWW) |
235 |
rl = 0.5_dp * ( StickyMap(me1)%rl + StickyMap(me2)%rl ) |
236 |
ru = 0.5_dp * ( StickyMap(me1)%ru + StickyMap(me2)%ru ) |
237 |
rlp = 0.5_dp * ( StickyMap(me1)%rlp + StickyMap(me2)%rlp ) |
238 |
rup = 0.5_dp * ( StickyMap(me1)%rup + StickyMap(me2)%rup ) |
239 |
rbig = max(ru, rup) |
240 |
w0 = sqrt( StickyMap(me1)%w0 * StickyMap(me2)%w0 ) |
241 |
v0 = sqrt( StickyMap(me1)%v0 * StickyMap(me2)%v0 ) |
242 |
v0p = sqrt( StickyMap(me1)%v0p * StickyMap(me2)%v0p ) |
243 |
endif |
244 |
|
245 |
if ( rij .LE. rbig ) then |
246 |
|
247 |
r3 = r2*rij |
248 |
r5 = r3*r2 |
249 |
|
250 |
drdx = d(1) / rij |
251 |
drdy = d(2) / rij |
252 |
drdz = d(3) / rij |
253 |
|
254 |
#ifdef IS_MPI |
255 |
! rotate the inter-particle separation into the two different |
256 |
! body-fixed coordinate systems: |
257 |
|
258 |
xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
259 |
yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
260 |
zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
261 |
|
262 |
! negative sign because this is the vector from j to i: |
263 |
|
264 |
xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
265 |
yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
266 |
zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
267 |
#else |
268 |
! rotate the inter-particle separation into the two different |
269 |
! body-fixed coordinate systems: |
270 |
|
271 |
xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
272 |
yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
273 |
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
274 |
|
275 |
! negative sign because this is the vector from j to i: |
276 |
|
277 |
xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
278 |
yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
279 |
zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
280 |
#endif |
281 |
|
282 |
xi2 = xi*xi |
283 |
yi2 = yi*yi |
284 |
zi2 = zi*zi |
285 |
|
286 |
xj2 = xj*xj |
287 |
yj2 = yj*yj |
288 |
zj2 = zj*zj |
289 |
|
290 |
call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
291 |
|
292 |
wi = 2.0d0*(xi2-yi2)*zi / r3 |
293 |
wj = 2.0d0*(xj2-yj2)*zj / r3 |
294 |
w = wi+wj |
295 |
|
296 |
zif = zi/rij - 0.6d0 |
297 |
zis = zi/rij + 0.8d0 |
298 |
|
299 |
zjf = zj/rij - 0.6d0 |
300 |
zjs = zj/rij + 0.8d0 |
301 |
|
302 |
wip = zif*zif*zis*zis - w0 |
303 |
wjp = zjf*zjf*zjs*zjs - w0 |
304 |
wp = wip + wjp |
305 |
|
306 |
vpair = vpair + 0.5d0*(v0*s*w + v0p*sp*wp) |
307 |
if (do_pot) then |
308 |
#ifdef IS_MPI |
309 |
pot_row(atom1) = pot_row(atom1) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw |
310 |
pot_col(atom2) = pot_col(atom2) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw |
311 |
#else |
312 |
pot = pot + 0.5d0*(v0*s*w + v0p*sp*wp)*sw |
313 |
#endif |
314 |
endif |
315 |
|
316 |
dwidx = 4.0d0*xi*zi/r3 - 6.0d0*xi*zi*(xi2-yi2)/r5 |
317 |
dwidy = - 4.0d0*yi*zi/r3 - 6.0d0*yi*zi*(xi2-yi2)/r5 |
318 |
dwidz = 2.0d0*(xi2-yi2)/r3 - 6.0d0*zi2*(xi2-yi2)/r5 |
319 |
|
320 |
dwjdx = 4.0d0*xj*zj/r3 - 6.0d0*xj*zj*(xj2-yj2)/r5 |
321 |
dwjdy = - 4.0d0*yj*zj/r3 - 6.0d0*yj*zj*(xj2-yj2)/r5 |
322 |
dwjdz = 2.0d0*(xj2-yj2)/r3 - 6.0d0*zj2*(xj2-yj2)/r5 |
323 |
|
324 |
uglyi = zif*zif*zis + zif*zis*zis |
325 |
uglyj = zjf*zjf*zjs + zjf*zjs*zjs |
326 |
|
327 |
dwipdx = -2.0d0*xi*zi*uglyi/r3 |
328 |
dwipdy = -2.0d0*yi*zi*uglyi/r3 |
329 |
dwipdz = 2.0d0*(1.0d0/rij - zi2/r3)*uglyi |
330 |
|
331 |
dwjpdx = -2.0d0*xj*zj*uglyj/r3 |
332 |
dwjpdy = -2.0d0*yj*zj*uglyj/r3 |
333 |
dwjpdz = 2.0d0*(1.0d0/rij - zj2/r3)*uglyj |
334 |
|
335 |
dwidux = 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))/r3 |
336 |
dwiduy = 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))/r3 |
337 |
dwiduz = - 8.0d0*xi*yi*zi/r3 |
338 |
|
339 |
dwjdux = 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))/r3 |
340 |
dwjduy = 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))/r3 |
341 |
dwjduz = - 8.0d0*xj*yj*zj/r3 |
342 |
|
343 |
dwipdux = 2.0d0*yi*uglyi/rij |
344 |
dwipduy = -2.0d0*xi*uglyi/rij |
345 |
dwipduz = 0.0d0 |
346 |
|
347 |
dwjpdux = 2.0d0*yj*uglyj/rij |
348 |
dwjpduy = -2.0d0*xj*uglyj/rij |
349 |
dwjpduz = 0.0d0 |
350 |
|
351 |
! do the torques first since they are easy: |
352 |
! remember that these are still in the body fixed axes |
353 |
|
354 |
txi = 0.5d0*(v0*s*dwidux + v0p*sp*dwipdux)*sw |
355 |
tyi = 0.5d0*(v0*s*dwiduy + v0p*sp*dwipduy)*sw |
356 |
tzi = 0.5d0*(v0*s*dwiduz + v0p*sp*dwipduz)*sw |
357 |
|
358 |
txj = 0.5d0*(v0*s*dwjdux + v0p*sp*dwjpdux)*sw |
359 |
tyj = 0.5d0*(v0*s*dwjduy + v0p*sp*dwjpduy)*sw |
360 |
tzj = 0.5d0*(v0*s*dwjduz + v0p*sp*dwjpduz)*sw |
361 |
|
362 |
! go back to lab frame using transpose of rotation matrix: |
363 |
|
364 |
#ifdef IS_MPI |
365 |
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
366 |
a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
367 |
t_Row(2,atom1) = t_Row(2,atom1) + a_Row(2,atom1)*txi + & |
368 |
a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
369 |
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
370 |
a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
371 |
|
372 |
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
373 |
a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
374 |
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
375 |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
376 |
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
377 |
a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
378 |
#else |
379 |
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
380 |
t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
381 |
t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
382 |
|
383 |
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
384 |
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
385 |
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
386 |
#endif |
387 |
! Now, on to the forces: |
388 |
|
389 |
! first rotate the i terms back into the lab frame: |
390 |
|
391 |
radcomxi = (v0*s*dwidx+v0p*sp*dwipdx)*sw |
392 |
radcomyi = (v0*s*dwidy+v0p*sp*dwipdy)*sw |
393 |
radcomzi = (v0*s*dwidz+v0p*sp*dwipdz)*sw |
394 |
|
395 |
radcomxj = (v0*s*dwjdx+v0p*sp*dwjpdx)*sw |
396 |
radcomyj = (v0*s*dwjdy+v0p*sp*dwjpdy)*sw |
397 |
radcomzj = (v0*s*dwjdz+v0p*sp*dwjpdz)*sw |
398 |
|
399 |
#ifdef IS_MPI |
400 |
fxii = a_Row(1,atom1)*(radcomxi) + & |
401 |
a_Row(4,atom1)*(radcomyi) + & |
402 |
a_Row(7,atom1)*(radcomzi) |
403 |
fyii = a_Row(2,atom1)*(radcomxi) + & |
404 |
a_Row(5,atom1)*(radcomyi) + & |
405 |
a_Row(8,atom1)*(radcomzi) |
406 |
fzii = a_Row(3,atom1)*(radcomxi) + & |
407 |
a_Row(6,atom1)*(radcomyi) + & |
408 |
a_Row(9,atom1)*(radcomzi) |
409 |
|
410 |
fxjj = a_Col(1,atom2)*(radcomxj) + & |
411 |
a_Col(4,atom2)*(radcomyj) + & |
412 |
a_Col(7,atom2)*(radcomzj) |
413 |
fyjj = a_Col(2,atom2)*(radcomxj) + & |
414 |
a_Col(5,atom2)*(radcomyj) + & |
415 |
a_Col(8,atom2)*(radcomzj) |
416 |
fzjj = a_Col(3,atom2)*(radcomxj)+ & |
417 |
a_Col(6,atom2)*(radcomyj) + & |
418 |
a_Col(9,atom2)*(radcomzj) |
419 |
#else |
420 |
fxii = a(1,atom1)*(radcomxi) + & |
421 |
a(4,atom1)*(radcomyi) + & |
422 |
a(7,atom1)*(radcomzi) |
423 |
fyii = a(2,atom1)*(radcomxi) + & |
424 |
a(5,atom1)*(radcomyi) + & |
425 |
a(8,atom1)*(radcomzi) |
426 |
fzii = a(3,atom1)*(radcomxi) + & |
427 |
a(6,atom1)*(radcomyi) + & |
428 |
a(9,atom1)*(radcomzi) |
429 |
|
430 |
fxjj = a(1,atom2)*(radcomxj) + & |
431 |
a(4,atom2)*(radcomyj) + & |
432 |
a(7,atom2)*(radcomzj) |
433 |
fyjj = a(2,atom2)*(radcomxj) + & |
434 |
a(5,atom2)*(radcomyj) + & |
435 |
a(8,atom2)*(radcomzj) |
436 |
fzjj = a(3,atom2)*(radcomxj)+ & |
437 |
a(6,atom2)*(radcomyj) + & |
438 |
a(9,atom2)*(radcomzj) |
439 |
#endif |
440 |
|
441 |
fxij = -fxii |
442 |
fyij = -fyii |
443 |
fzij = -fzii |
444 |
|
445 |
fxji = -fxjj |
446 |
fyji = -fyjj |
447 |
fzji = -fzjj |
448 |
|
449 |
! now assemble these with the radial-only terms: |
450 |
|
451 |
fxradial = 0.5d0*(v0*dsdr*drdx*w + v0p*dspdr*drdx*wp + fxii + fxji) |
452 |
fyradial = 0.5d0*(v0*dsdr*drdy*w + v0p*dspdr*drdy*wp + fyii + fyji) |
453 |
fzradial = 0.5d0*(v0*dsdr*drdz*w + v0p*dspdr*drdz*wp + fzii + fzji) |
454 |
|
455 |
#ifdef IS_MPI |
456 |
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
457 |
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
458 |
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
459 |
|
460 |
f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
461 |
f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
462 |
f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
463 |
#else |
464 |
f(1,atom1) = f(1,atom1) + fxradial |
465 |
f(2,atom1) = f(2,atom1) + fyradial |
466 |
f(3,atom1) = f(3,atom1) + fzradial |
467 |
|
468 |
f(1,atom2) = f(1,atom2) - fxradial |
469 |
f(2,atom2) = f(2,atom2) - fyradial |
470 |
f(3,atom2) = f(3,atom2) - fzradial |
471 |
#endif |
472 |
|
473 |
#ifdef IS_MPI |
474 |
id1 = AtomRowToGlobal(atom1) |
475 |
id2 = AtomColToGlobal(atom2) |
476 |
#else |
477 |
id1 = atom1 |
478 |
id2 = atom2 |
479 |
#endif |
480 |
|
481 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
482 |
|
483 |
fpair(1) = fpair(1) + fxradial |
484 |
fpair(2) = fpair(2) + fyradial |
485 |
fpair(3) = fpair(3) + fzradial |
486 |
|
487 |
endif |
488 |
endif |
489 |
end subroutine do_sticky_pair |
490 |
|
491 |
!! calculates the switching functions and their derivatives for a given |
492 |
subroutine calc_sw_fnc(r, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
493 |
|
494 |
real (kind=dp), intent(in) :: r, rl, ru, rlp, rup |
495 |
real (kind=dp), intent(inout) :: s, sp, dsdr, dspdr |
496 |
|
497 |
! distances must be in angstroms |
498 |
|
499 |
if (r.lt.rl) then |
500 |
s = 1.0d0 |
501 |
dsdr = 0.0d0 |
502 |
elseif (r.gt.ru) then |
503 |
s = 0.0d0 |
504 |
dsdr = 0.0d0 |
505 |
else |
506 |
s = ((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) / & |
507 |
((ru - rl)**3) |
508 |
dsdr = 6.0d0*(r-ru)*(r-rl)/((ru - rl)**3) |
509 |
endif |
510 |
|
511 |
if (r.lt.rlp) then |
512 |
sp = 1.0d0 |
513 |
dspdr = 0.0d0 |
514 |
elseif (r.gt.rup) then |
515 |
sp = 0.0d0 |
516 |
dspdr = 0.0d0 |
517 |
else |
518 |
sp = ((rup + 2.0d0*r - 3.0d0*rlp) * (rup-r)**2) / & |
519 |
((rup - rlp)**3) |
520 |
dspdr = 6.0d0*(r-rup)*(r-rlp)/((rup - rlp)**3) |
521 |
endif |
522 |
|
523 |
return |
524 |
end subroutine calc_sw_fnc |
525 |
|
526 |
subroutine destroyStickyTypes() |
527 |
if(allocated(StickyMap)) deallocate(StickyMap) |
528 |
end subroutine destroyStickyTypes |
529 |
|
530 |
subroutine do_sticky_power_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
531 |
pot, A, f, t, do_pot) |
532 |
!! We assume that the rotation matrices have already been calculated |
533 |
!! and placed in the A array. |
534 |
|
535 |
!! i and j are pointers to the two SSD atoms |
536 |
|
537 |
integer, intent(in) :: atom1, atom2 |
538 |
real (kind=dp), intent(inout) :: rij, r2 |
539 |
real (kind=dp), dimension(3), intent(in) :: d |
540 |
real (kind=dp), dimension(3), intent(inout) :: fpair |
541 |
real (kind=dp) :: pot, vpair, sw |
542 |
real (kind=dp), dimension(9,nLocal) :: A |
543 |
real (kind=dp), dimension(3,nLocal) :: f |
544 |
real (kind=dp), dimension(3,nLocal) :: t |
545 |
logical, intent(in) :: do_pot |
546 |
|
547 |
real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
548 |
real (kind=dp) :: xihat, yihat, zihat, xjhat, yjhat, zjhat |
549 |
real (kind=dp) :: rI, rI2, rI3, rI4, rI5, rI6, rI7, s, sp, dsdr, dspdr |
550 |
real (kind=dp) :: wi, wj, w, wi2, wj2, eScale, v0scale |
551 |
real (kind=dp) :: dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz |
552 |
real (kind=dp) :: dwidux, dwiduy, dwiduz, dwjdux, dwjduy, dwjduz |
553 |
real (kind=dp) :: drdx, drdy, drdz |
554 |
real (kind=dp) :: txi, tyi, tzi, txj, tyj, tzj |
555 |
real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj |
556 |
real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji |
557 |
real (kind=dp) :: fxradial, fyradial, fzradial |
558 |
real (kind=dp) :: rijtest, rjitest |
559 |
real (kind=dp) :: radcomxi, radcomyi, radcomzi |
560 |
real (kind=dp) :: radcomxj, radcomyj, radcomzj |
561 |
integer :: id1, id2 |
562 |
integer :: me1, me2 |
563 |
real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig |
564 |
real (kind=dp) :: zi3, zi4, zi5, zj3, zj4, zj5 |
565 |
real (kind=dp) :: frac1, frac2 |
566 |
|
567 |
if (.not.allocated(StickyMap)) then |
568 |
call handleError("sticky", "no StickyMap was present before first call of do_sticky_power_pair!") |
569 |
return |
570 |
end if |
571 |
|
572 |
#ifdef IS_MPI |
573 |
me1 = atid_Row(atom1) |
574 |
me2 = atid_Col(atom2) |
575 |
#else |
576 |
me1 = atid(atom1) |
577 |
me2 = atid(atom2) |
578 |
#endif |
579 |
|
580 |
if (me1.eq.me2) then |
581 |
w0 = StickyMap(me1)%w0 |
582 |
v0 = StickyMap(me1)%v0 |
583 |
v0p = StickyMap(me1)%v0p |
584 |
rl = StickyMap(me1)%rl |
585 |
ru = StickyMap(me1)%ru |
586 |
rlp = StickyMap(me1)%rlp |
587 |
rup = StickyMap(me1)%rup |
588 |
rbig = StickyMap(me1)%rbig |
589 |
else |
590 |
! This is silly, but if you want 2 sticky types in your |
591 |
! simulation, we'll let you do it with the Lorentz- |
592 |
! Berthelot mixing rules. |
593 |
! (Warning: you'll be SLLLLLLLLLLLLLLLOOOOOOOOOOWWWWWWWWWWW) |
594 |
rl = 0.5_dp * ( StickyMap(me1)%rl + StickyMap(me2)%rl ) |
595 |
ru = 0.5_dp * ( StickyMap(me1)%ru + StickyMap(me2)%ru ) |
596 |
rlp = 0.5_dp * ( StickyMap(me1)%rlp + StickyMap(me2)%rlp ) |
597 |
rup = 0.5_dp * ( StickyMap(me1)%rup + StickyMap(me2)%rup ) |
598 |
rbig = max(ru, rup) |
599 |
w0 = sqrt( StickyMap(me1)%w0 * StickyMap(me2)%w0 ) |
600 |
v0 = sqrt( StickyMap(me1)%v0 * StickyMap(me2)%v0 ) |
601 |
v0p = sqrt( StickyMap(me1)%v0p * StickyMap(me2)%v0p ) |
602 |
endif |
603 |
|
604 |
if ( rij .LE. rbig ) then |
605 |
|
606 |
rI = 1.0d0/rij |
607 |
rI2 = rI*rI |
608 |
rI3 = rI2*rI |
609 |
rI4 = rI2*rI2 |
610 |
rI5 = rI3*rI2 |
611 |
rI6 = rI3*rI3 |
612 |
rI7 = rI4*rI3 |
613 |
|
614 |
drdx = d(1) * rI |
615 |
drdy = d(2) * rI |
616 |
drdz = d(3) * rI |
617 |
|
618 |
#ifdef IS_MPI |
619 |
! rotate the inter-particle separation into the two different |
620 |
! body-fixed coordinate systems: |
621 |
|
622 |
xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
623 |
yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
624 |
zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
625 |
|
626 |
! negative sign because this is the vector from j to i: |
627 |
|
628 |
xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
629 |
yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
630 |
zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
631 |
#else |
632 |
! rotate the inter-particle separation into the two different |
633 |
! body-fixed coordinate systems: |
634 |
|
635 |
xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
636 |
yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
637 |
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
638 |
|
639 |
! negative sign because this is the vector from j to i: |
640 |
|
641 |
xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
642 |
yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
643 |
zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
644 |
#endif |
645 |
|
646 |
xi2 = xi*xi |
647 |
yi2 = yi*yi |
648 |
zi2 = zi*zi |
649 |
zi3 = zi2*zi |
650 |
zi4 = zi2*zi2 |
651 |
zi5 = zi3*zi2 |
652 |
xihat = xi*rI |
653 |
yihat = yi*rI |
654 |
zihat = zi*rI |
655 |
|
656 |
xj2 = xj*xj |
657 |
yj2 = yj*yj |
658 |
zj2 = zj*zj |
659 |
zj3 = zj2*zj |
660 |
zj4 = zj2*zj2 |
661 |
zj5 = zj3*zj2 |
662 |
xjhat = xj*rI |
663 |
yjhat = yj*rI |
664 |
zjhat = zj*rI |
665 |
|
666 |
call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
667 |
|
668 |
frac1 = 0.25d0 |
669 |
frac2 = 0.75d0 |
670 |
|
671 |
wi = 2.0d0*(xi2-yi2)*zi*rI3 |
672 |
wj = 2.0d0*(xj2-yj2)*zj*rI3 |
673 |
|
674 |
wi2 = wi*wi |
675 |
wj2 = wj*wj |
676 |
|
677 |
w = frac1*wi*wi2 + frac2*wi + frac1*wj*wj2 + frac2*wj + v0p |
678 |
|
679 |
vpair = vpair + 0.5d0*(v0*s*w) |
680 |
|
681 |
if (do_pot) then |
682 |
#ifdef IS_MPI |
683 |
pot_row(atom1) = pot_row(atom1) + 0.25d0*(v0*s*w)*sw |
684 |
pot_col(atom2) = pot_col(atom2) + 0.25d0*(v0*s*w)*sw |
685 |
#else |
686 |
pot = pot + 0.5d0*(v0*s*w)*sw |
687 |
#endif |
688 |
endif |
689 |
|
690 |
dwidx = ( 4.0d0*xi*zi*rI3 - 6.0d0*xi*zi*(xi2-yi2)*rI5 ) |
691 |
dwidy = ( -4.0d0*yi*zi*rI3 - 6.0d0*yi*zi*(xi2-yi2)*rI5 ) |
692 |
dwidz = ( 2.0d0*(xi2-yi2)*rI3 - 6.0d0*zi2*(xi2-yi2)*rI5 ) |
693 |
|
694 |
dwidx = frac1*3.0d0*wi2*dwidx + frac2*dwidx |
695 |
dwidy = frac1*3.0d0*wi2*dwidy + frac2*dwidy |
696 |
dwidz = frac1*3.0d0*wi2*dwidz + frac2*dwidz |
697 |
|
698 |
dwjdx = ( 4.0d0*xj*zj*rI3 - 6.0d0*xj*zj*(xj2-yj2)*rI5 ) |
699 |
dwjdy = ( -4.0d0*yj*zj*rI3 - 6.0d0*yj*zj*(xj2-yj2)*rI5 ) |
700 |
dwjdz = ( 2.0d0*(xj2-yj2)*rI3 - 6.0d0*zj2*(xj2-yj2)*rI5 ) |
701 |
|
702 |
dwjdx = frac1*3.0d0*wj2*dwjdx + frac2*dwjdx |
703 |
dwjdy = frac1*3.0d0*wj2*dwjdy + frac2*dwjdy |
704 |
dwjdz = frac1*3.0d0*wj2*dwjdz + frac2*dwjdz |
705 |
|
706 |
dwidux = ( 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))*rI3 ) |
707 |
dwiduy = ( 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))*rI3 ) |
708 |
dwiduz = ( -8.0d0*xi*yi*zi*rI3 ) |
709 |
|
710 |
dwidux = frac1*3.0d0*wi2*dwidux + frac2*dwidux |
711 |
dwiduy = frac1*3.0d0*wi2*dwiduy + frac2*dwiduy |
712 |
dwiduz = frac1*3.0d0*wi2*dwiduz + frac2*dwiduz |
713 |
|
714 |
dwjdux = ( 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))*rI3 ) |
715 |
dwjduy = ( 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))*rI3 ) |
716 |
dwjduz = ( -8.0d0*xj*yj*zj*rI3 ) |
717 |
|
718 |
dwjdux = frac1*3.0d0*wj2*dwjdux + frac2*dwjdux |
719 |
dwjduy = frac1*3.0d0*wj2*dwjduy + frac2*dwjduy |
720 |
dwjduz = frac1*3.0d0*wj2*dwjduz + frac2*dwjduz |
721 |
|
722 |
! do the torques first since they are easy: |
723 |
! remember that these are still in the body fixed axes |
724 |
|
725 |
txi = 0.5d0*(v0*s*dwidux)*sw |
726 |
tyi = 0.5d0*(v0*s*dwiduy)*sw |
727 |
tzi = 0.5d0*(v0*s*dwiduz)*sw |
728 |
|
729 |
txj = 0.5d0*(v0*s*dwjdux)*sw |
730 |
tyj = 0.5d0*(v0*s*dwjduy)*sw |
731 |
tzj = 0.5d0*(v0*s*dwjduz)*sw |
732 |
|
733 |
! go back to lab frame using transpose of rotation matrix: |
734 |
|
735 |
#ifdef IS_MPI |
736 |
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
737 |
a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
738 |
t_Row(2,atom1) = t_Row(2,atom1) + a_Row(2,atom1)*txi + & |
739 |
a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
740 |
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
741 |
a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
742 |
|
743 |
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
744 |
a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
745 |
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
746 |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
747 |
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
748 |
a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
749 |
#else |
750 |
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
751 |
t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
752 |
t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
753 |
|
754 |
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
755 |
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
756 |
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
757 |
#endif |
758 |
! Now, on to the forces: |
759 |
|
760 |
! first rotate the i terms back into the lab frame: |
761 |
|
762 |
radcomxi = (v0*s*dwidx)*sw |
763 |
radcomyi = (v0*s*dwidy)*sw |
764 |
radcomzi = (v0*s*dwidz)*sw |
765 |
|
766 |
radcomxj = (v0*s*dwjdx)*sw |
767 |
radcomyj = (v0*s*dwjdy)*sw |
768 |
radcomzj = (v0*s*dwjdz)*sw |
769 |
|
770 |
#ifdef IS_MPI |
771 |
fxii = a_Row(1,atom1)*(radcomxi) + & |
772 |
a_Row(4,atom1)*(radcomyi) + & |
773 |
a_Row(7,atom1)*(radcomzi) |
774 |
fyii = a_Row(2,atom1)*(radcomxi) + & |
775 |
a_Row(5,atom1)*(radcomyi) + & |
776 |
a_Row(8,atom1)*(radcomzi) |
777 |
fzii = a_Row(3,atom1)*(radcomxi) + & |
778 |
a_Row(6,atom1)*(radcomyi) + & |
779 |
a_Row(9,atom1)*(radcomzi) |
780 |
|
781 |
fxjj = a_Col(1,atom2)*(radcomxj) + & |
782 |
a_Col(4,atom2)*(radcomyj) + & |
783 |
a_Col(7,atom2)*(radcomzj) |
784 |
fyjj = a_Col(2,atom2)*(radcomxj) + & |
785 |
a_Col(5,atom2)*(radcomyj) + & |
786 |
a_Col(8,atom2)*(radcomzj) |
787 |
fzjj = a_Col(3,atom2)*(radcomxj)+ & |
788 |
a_Col(6,atom2)*(radcomyj) + & |
789 |
a_Col(9,atom2)*(radcomzj) |
790 |
#else |
791 |
fxii = a(1,atom1)*(radcomxi) + & |
792 |
a(4,atom1)*(radcomyi) + & |
793 |
a(7,atom1)*(radcomzi) |
794 |
fyii = a(2,atom1)*(radcomxi) + & |
795 |
a(5,atom1)*(radcomyi) + & |
796 |
a(8,atom1)*(radcomzi) |
797 |
fzii = a(3,atom1)*(radcomxi) + & |
798 |
a(6,atom1)*(radcomyi) + & |
799 |
a(9,atom1)*(radcomzi) |
800 |
|
801 |
fxjj = a(1,atom2)*(radcomxj) + & |
802 |
a(4,atom2)*(radcomyj) + & |
803 |
a(7,atom2)*(radcomzj) |
804 |
fyjj = a(2,atom2)*(radcomxj) + & |
805 |
a(5,atom2)*(radcomyj) + & |
806 |
a(8,atom2)*(radcomzj) |
807 |
fzjj = a(3,atom2)*(radcomxj)+ & |
808 |
a(6,atom2)*(radcomyj) + & |
809 |
a(9,atom2)*(radcomzj) |
810 |
#endif |
811 |
|
812 |
fxij = -fxii |
813 |
fyij = -fyii |
814 |
fzij = -fzii |
815 |
|
816 |
fxji = -fxjj |
817 |
fyji = -fyjj |
818 |
fzji = -fzjj |
819 |
|
820 |
! now assemble these with the radial-only terms: |
821 |
|
822 |
fxradial = 0.5d0*(v0*dsdr*w*drdx + fxii + fxji) |
823 |
fyradial = 0.5d0*(v0*dsdr*w*drdy + fyii + fyji) |
824 |
fzradial = 0.5d0*(v0*dsdr*w*drdz + fzii + fzji) |
825 |
|
826 |
#ifdef IS_MPI |
827 |
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
828 |
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
829 |
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
830 |
|
831 |
f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
832 |
f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
833 |
f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
834 |
#else |
835 |
f(1,atom1) = f(1,atom1) + fxradial |
836 |
f(2,atom1) = f(2,atom1) + fyradial |
837 |
f(3,atom1) = f(3,atom1) + fzradial |
838 |
|
839 |
f(1,atom2) = f(1,atom2) - fxradial |
840 |
f(2,atom2) = f(2,atom2) - fyradial |
841 |
f(3,atom2) = f(3,atom2) - fzradial |
842 |
#endif |
843 |
|
844 |
#ifdef IS_MPI |
845 |
id1 = AtomRowToGlobal(atom1) |
846 |
id2 = AtomColToGlobal(atom2) |
847 |
#else |
848 |
id1 = atom1 |
849 |
id2 = atom2 |
850 |
#endif |
851 |
|
852 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
853 |
|
854 |
fpair(1) = fpair(1) + fxradial |
855 |
fpair(2) = fpair(2) + fyradial |
856 |
fpair(3) = fpair(3) + fzradial |
857 |
|
858 |
endif |
859 |
endif |
860 |
end subroutine do_sticky_power_pair |
861 |
|
862 |
end module sticky |