1 |
!! This Module Calculates forces due to SSD potential and VDW interactions |
2 |
!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. |
3 |
|
4 |
!! This module contains the Public procedures: |
5 |
|
6 |
|
7 |
!! Corresponds to the force field defined in ssd_FF.cpp |
8 |
!! @author Charles F. Vardeman II |
9 |
!! @author Matthew Meineke |
10 |
!! @author Christopher Fennel |
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!! @author J. Daniel Gezelter |
12 |
!! @version $Id: sticky.F90,v 1.2.2.2 2004-12-09 21:15:19 tim Exp $, $Date: 2004-12-09 21:15:19 $, $Name: not supported by cvs2svn $, $Revision: 1.2.2.2 $ |
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|
14 |
module sticky |
15 |
|
16 |
use force_globals |
17 |
use definitions |
18 |
use atype_module |
19 |
use vector_class |
20 |
use simulation |
21 |
use status |
22 |
#ifdef IS_MPI |
23 |
use mpiSimulation |
24 |
#endif |
25 |
implicit none |
26 |
|
27 |
PRIVATE |
28 |
|
29 |
public :: newStickyType |
30 |
public :: do_sticky_pair |
31 |
|
32 |
|
33 |
type :: StickyList |
34 |
integer :: c_ident |
35 |
real( kind = dp ) :: w0 = 0.0_dp |
36 |
real( kind = dp ) :: v0 = 0.0_dp |
37 |
real( kind = dp ) :: v0p = 0.0_dp |
38 |
real( kind = dp ) :: rl = 0.0_dp |
39 |
real( kind = dp ) :: ru = 0.0_dp |
40 |
real( kind = dp ) :: rlp = 0.0_dp |
41 |
real( kind = dp ) :: rup = 0.0_dp |
42 |
real( kind = dp ) :: rbig = 0.0_dp |
43 |
end type StickyList |
44 |
|
45 |
type(StickyList), dimension(:),allocatable :: StickyMap |
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|
47 |
contains |
48 |
|
49 |
subroutine newStickyType(c_ident, w0, v0, v0p, rl, ru, rlp, rup, isError) |
50 |
|
51 |
integer, intent(in) :: c_ident |
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integer, intent(inout) :: isError |
53 |
real( kind = dp ), intent(in) :: w0, v0, v0p |
54 |
real( kind = dp ), intent(in) :: rl, ru |
55 |
real( kind = dp ), intent(in) :: rlp, rup |
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integer :: nATypes, myATID |
57 |
|
58 |
|
59 |
isError = 0 |
60 |
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
61 |
|
62 |
!! Be simple-minded and assume that we need a StickyMap that |
63 |
!! is the same size as the total number of atom types |
64 |
|
65 |
if (.not.allocated(StickyMap)) then |
66 |
|
67 |
nAtypes = getSize(atypes) |
68 |
|
69 |
if (nAtypes == 0) then |
70 |
isError = -1 |
71 |
return |
72 |
end if |
73 |
|
74 |
if (.not. allocated(StickyMap)) then |
75 |
allocate(StickyMap(nAtypes)) |
76 |
endif |
77 |
|
78 |
end if |
79 |
|
80 |
if (myATID .gt. size(StickyMap)) then |
81 |
isError = -1 |
82 |
return |
83 |
endif |
84 |
|
85 |
! set the values for StickyMap for this atom type: |
86 |
|
87 |
StickyMap(myATID)%c_ident = c_ident |
88 |
|
89 |
! we could pass all 5 parameters if we felt like it... |
90 |
|
91 |
StickyMap(myATID)%w0 = w0 |
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StickyMap(myATID)%v0 = v0 |
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StickyMap(myATID)%v0p = v0p |
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StickyMap(myATID)%rl = rl |
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StickyMap(myATID)%ru = ru |
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StickyMap(myATID)%rlp = rlp |
97 |
StickyMap(myATID)%rup = rup |
98 |
|
99 |
if (StickyMap(myATID)%ru .gt. StickyMap(myATID)%rup) then |
100 |
StickyMap(myATID)%rbig = StickyMap(myATID)%ru |
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else |
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StickyMap(myATID)%rbig = StickyMap(myATID)%rup |
103 |
endif |
104 |
|
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return |
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end subroutine newStickyType |
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|
108 |
subroutine do_sticky_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
109 |
pot, A, f, t, do_pot) |
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|
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!! This routine does only the sticky portion of the SSD potential |
112 |
!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. |
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!! The Lennard-Jones and dipolar interaction must be handled separately. |
114 |
|
115 |
!! We assume that the rotation matrices have already been calculated |
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!! and placed in the A array. |
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|
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!! i and j are pointers to the two SSD atoms |
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|
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integer, intent(in) :: atom1, atom2 |
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real (kind=dp), intent(inout) :: rij, r2 |
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real (kind=dp), dimension(3), intent(in) :: d |
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real (kind=dp), dimension(3), intent(inout) :: fpair |
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real (kind=dp) :: pot, vpair, sw |
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real (kind=dp), dimension(9,nLocal) :: A |
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real (kind=dp), dimension(3,nLocal) :: f |
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real (kind=dp), dimension(3,nLocal) :: t |
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logical, intent(in) :: do_pot |
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|
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real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
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real (kind=dp) :: r3, r5, r6, s, sp, dsdr, dspdr |
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real (kind=dp) :: wi, wj, w, wip, wjp, wp |
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real (kind=dp) :: dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz |
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real (kind=dp) :: dwipdx, dwipdy, dwipdz, dwjpdx, dwjpdy, dwjpdz |
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real (kind=dp) :: dwidux, dwiduy, dwiduz, dwjdux, dwjduy, dwjduz |
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real (kind=dp) :: dwipdux, dwipduy, dwipduz, dwjpdux, dwjpduy, dwjpduz |
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real (kind=dp) :: zif, zis, zjf, zjs, uglyi, uglyj |
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real (kind=dp) :: drdx, drdy, drdz |
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real (kind=dp) :: txi, tyi, tzi, txj, tyj, tzj |
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real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj |
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real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji |
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real (kind=dp) :: fxradial, fyradial, fzradial |
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real (kind=dp) :: rijtest, rjitest |
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real (kind=dp) :: radcomxi, radcomyi, radcomzi |
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real (kind=dp) :: radcomxj, radcomyj, radcomzj |
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integer :: id1, id2 |
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integer :: me1, me2 |
148 |
real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig |
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|
150 |
if (.not.allocated(StickyMap)) then |
151 |
call handleError("sticky", "no StickyMap was present before first call of do_sticky_pair!") |
152 |
return |
153 |
end if |
154 |
|
155 |
#ifdef IS_MPI |
156 |
me1 = atid_Row(atom1) |
157 |
me2 = atid_Col(atom2) |
158 |
#else |
159 |
me1 = atid(atom1) |
160 |
me2 = atid(atom2) |
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#endif |
162 |
|
163 |
if (me1.eq.me2) then |
164 |
w0 = StickyMap(me1)%w0 |
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v0 = StickyMap(me1)%v0 |
166 |
v0p = StickyMap(me1)%v0p |
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rl = StickyMap(me1)%rl |
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ru = StickyMap(me1)%ru |
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rlp = StickyMap(me1)%rlp |
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rup = StickyMap(me1)%rup |
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rbig = StickyMap(me1)%rbig |
172 |
else |
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! This is silly, but if you want 2 sticky types in your |
174 |
! simulation, we'll let you do it with the Lorentz- |
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! Berthelot mixing rules. |
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! (Warning: you'll be SLLLLLLLLLLLLLLLOOOOOOOOOOWWWWWWWWWWW) |
177 |
rl = 0.5_dp * ( StickyMap(me1)%rl + StickyMap(me2)%rl ) |
178 |
ru = 0.5_dp * ( StickyMap(me1)%ru + StickyMap(me2)%ru ) |
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rlp = 0.5_dp * ( StickyMap(me1)%rlp + StickyMap(me2)%rlp ) |
180 |
rup = 0.5_dp * ( StickyMap(me1)%rup + StickyMap(me2)%rup ) |
181 |
rbig = max(ru, rup) |
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w0 = sqrt( StickyMap(me1)%w0 * StickyMap(me2)%w0 ) |
183 |
v0 = sqrt( StickyMap(me1)%v0 * StickyMap(me2)%v0 ) |
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v0p = sqrt( StickyMap(me1)%v0p * StickyMap(me2)%v0p ) |
185 |
endif |
186 |
|
187 |
if ( rij .LE. rbig ) then |
188 |
|
189 |
r3 = r2*rij |
190 |
r5 = r3*r2 |
191 |
|
192 |
drdx = d(1) / rij |
193 |
drdy = d(2) / rij |
194 |
drdz = d(3) / rij |
195 |
|
196 |
#ifdef IS_MPI |
197 |
! rotate the inter-particle separation into the two different |
198 |
! body-fixed coordinate systems: |
199 |
|
200 |
xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
201 |
yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
202 |
zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
203 |
|
204 |
! negative sign because this is the vector from j to i: |
205 |
|
206 |
xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
207 |
yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
208 |
zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
209 |
#else |
210 |
! rotate the inter-particle separation into the two different |
211 |
! body-fixed coordinate systems: |
212 |
|
213 |
xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
214 |
yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
215 |
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
216 |
|
217 |
! negative sign because this is the vector from j to i: |
218 |
|
219 |
xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
220 |
yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
221 |
zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
222 |
#endif |
223 |
|
224 |
xi2 = xi*xi |
225 |
yi2 = yi*yi |
226 |
zi2 = zi*zi |
227 |
|
228 |
xj2 = xj*xj |
229 |
yj2 = yj*yj |
230 |
zj2 = zj*zj |
231 |
|
232 |
call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
233 |
|
234 |
wi = 2.0d0*(xi2-yi2)*zi / r3 |
235 |
wj = 2.0d0*(xj2-yj2)*zj / r3 |
236 |
w = wi+wj |
237 |
|
238 |
zif = zi/rij - 0.6d0 |
239 |
zis = zi/rij + 0.8d0 |
240 |
|
241 |
zjf = zj/rij - 0.6d0 |
242 |
zjs = zj/rij + 0.8d0 |
243 |
|
244 |
wip = zif*zif*zis*zis - w0 |
245 |
wjp = zjf*zjf*zjs*zjs - w0 |
246 |
wp = wip + wjp |
247 |
|
248 |
vpair = vpair + 0.5d0*(v0*s*w + v0p*sp*wp) |
249 |
if (do_pot) then |
250 |
#ifdef IS_MPI |
251 |
pot_row(atom1) = pot_row(atom1) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw |
252 |
pot_col(atom2) = pot_col(atom2) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw |
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#else |
254 |
pot = pot + 0.5d0*(v0*s*w + v0p*sp*wp)*sw |
255 |
#endif |
256 |
endif |
257 |
|
258 |
dwidx = 4.0d0*xi*zi/r3 - 6.0d0*xi*zi*(xi2-yi2)/r5 |
259 |
dwidy = - 4.0d0*yi*zi/r3 - 6.0d0*yi*zi*(xi2-yi2)/r5 |
260 |
dwidz = 2.0d0*(xi2-yi2)/r3 - 6.0d0*zi2*(xi2-yi2)/r5 |
261 |
|
262 |
dwjdx = 4.0d0*xj*zj/r3 - 6.0d0*xj*zj*(xj2-yj2)/r5 |
263 |
dwjdy = - 4.0d0*yj*zj/r3 - 6.0d0*yj*zj*(xj2-yj2)/r5 |
264 |
dwjdz = 2.0d0*(xj2-yj2)/r3 - 6.0d0*zj2*(xj2-yj2)/r5 |
265 |
|
266 |
uglyi = zif*zif*zis + zif*zis*zis |
267 |
uglyj = zjf*zjf*zjs + zjf*zjs*zjs |
268 |
|
269 |
dwipdx = -2.0d0*xi*zi*uglyi/r3 |
270 |
dwipdy = -2.0d0*yi*zi*uglyi/r3 |
271 |
dwipdz = 2.0d0*(1.0d0/rij - zi2/r3)*uglyi |
272 |
|
273 |
dwjpdx = -2.0d0*xj*zj*uglyj/r3 |
274 |
dwjpdy = -2.0d0*yj*zj*uglyj/r3 |
275 |
dwjpdz = 2.0d0*(1.0d0/rij - zj2/r3)*uglyj |
276 |
|
277 |
dwidux = 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))/r3 |
278 |
dwiduy = 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))/r3 |
279 |
dwiduz = - 8.0d0*xi*yi*zi/r3 |
280 |
|
281 |
dwjdux = 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))/r3 |
282 |
dwjduy = 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))/r3 |
283 |
dwjduz = - 8.0d0*xj*yj*zj/r3 |
284 |
|
285 |
dwipdux = 2.0d0*yi*uglyi/rij |
286 |
dwipduy = -2.0d0*xi*uglyi/rij |
287 |
dwipduz = 0.0d0 |
288 |
|
289 |
dwjpdux = 2.0d0*yj*uglyj/rij |
290 |
dwjpduy = -2.0d0*xj*uglyj/rij |
291 |
dwjpduz = 0.0d0 |
292 |
|
293 |
! do the torques first since they are easy: |
294 |
! remember that these are still in the body fixed axes |
295 |
|
296 |
txi = 0.5d0*(v0*s*dwidux + v0p*sp*dwipdux)*sw |
297 |
tyi = 0.5d0*(v0*s*dwiduy + v0p*sp*dwipduy)*sw |
298 |
tzi = 0.5d0*(v0*s*dwiduz + v0p*sp*dwipduz)*sw |
299 |
|
300 |
txj = 0.5d0*(v0*s*dwjdux + v0p*sp*dwjpdux)*sw |
301 |
tyj = 0.5d0*(v0*s*dwjduy + v0p*sp*dwjpduy)*sw |
302 |
tzj = 0.5d0*(v0*s*dwjduz + v0p*sp*dwjpduz)*sw |
303 |
|
304 |
! go back to lab frame using transpose of rotation matrix: |
305 |
|
306 |
#ifdef IS_MPI |
307 |
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
308 |
a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
309 |
t_Row(2,atom1) = t_Row(2,atom1) + a_Row(2,atom1)*txi + & |
310 |
a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
311 |
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
312 |
a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
313 |
|
314 |
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
315 |
a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
316 |
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
317 |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
318 |
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
319 |
a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
320 |
#else |
321 |
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
322 |
t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
323 |
t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
324 |
|
325 |
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
326 |
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
327 |
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
328 |
#endif |
329 |
! Now, on to the forces: |
330 |
|
331 |
! first rotate the i terms back into the lab frame: |
332 |
|
333 |
radcomxi = (v0*s*dwidx+v0p*sp*dwipdx)*sw |
334 |
radcomyi = (v0*s*dwidy+v0p*sp*dwipdy)*sw |
335 |
radcomzi = (v0*s*dwidz+v0p*sp*dwipdz)*sw |
336 |
|
337 |
radcomxj = (v0*s*dwjdx+v0p*sp*dwjpdx)*sw |
338 |
radcomyj = (v0*s*dwjdy+v0p*sp*dwjpdy)*sw |
339 |
radcomzj = (v0*s*dwjdz+v0p*sp*dwjpdz)*sw |
340 |
|
341 |
#ifdef IS_MPI |
342 |
fxii = a_Row(1,atom1)*(radcomxi) + & |
343 |
a_Row(4,atom1)*(radcomyi) + & |
344 |
a_Row(7,atom1)*(radcomzi) |
345 |
fyii = a_Row(2,atom1)*(radcomxi) + & |
346 |
a_Row(5,atom1)*(radcomyi) + & |
347 |
a_Row(8,atom1)*(radcomzi) |
348 |
fzii = a_Row(3,atom1)*(radcomxi) + & |
349 |
a_Row(6,atom1)*(radcomyi) + & |
350 |
a_Row(9,atom1)*(radcomzi) |
351 |
|
352 |
fxjj = a_Col(1,atom2)*(radcomxj) + & |
353 |
a_Col(4,atom2)*(radcomyj) + & |
354 |
a_Col(7,atom2)*(radcomzj) |
355 |
fyjj = a_Col(2,atom2)*(radcomxj) + & |
356 |
a_Col(5,atom2)*(radcomyj) + & |
357 |
a_Col(8,atom2)*(radcomzj) |
358 |
fzjj = a_Col(3,atom2)*(radcomxj)+ & |
359 |
a_Col(6,atom2)*(radcomyj) + & |
360 |
a_Col(9,atom2)*(radcomzj) |
361 |
#else |
362 |
fxii = a(1,atom1)*(radcomxi) + & |
363 |
a(4,atom1)*(radcomyi) + & |
364 |
a(7,atom1)*(radcomzi) |
365 |
fyii = a(2,atom1)*(radcomxi) + & |
366 |
a(5,atom1)*(radcomyi) + & |
367 |
a(8,atom1)*(radcomzi) |
368 |
fzii = a(3,atom1)*(radcomxi) + & |
369 |
a(6,atom1)*(radcomyi) + & |
370 |
a(9,atom1)*(radcomzi) |
371 |
|
372 |
fxjj = a(1,atom2)*(radcomxj) + & |
373 |
a(4,atom2)*(radcomyj) + & |
374 |
a(7,atom2)*(radcomzj) |
375 |
fyjj = a(2,atom2)*(radcomxj) + & |
376 |
a(5,atom2)*(radcomyj) + & |
377 |
a(8,atom2)*(radcomzj) |
378 |
fzjj = a(3,atom2)*(radcomxj)+ & |
379 |
a(6,atom2)*(radcomyj) + & |
380 |
a(9,atom2)*(radcomzj) |
381 |
#endif |
382 |
|
383 |
fxij = -fxii |
384 |
fyij = -fyii |
385 |
fzij = -fzii |
386 |
|
387 |
fxji = -fxjj |
388 |
fyji = -fyjj |
389 |
fzji = -fzjj |
390 |
|
391 |
! now assemble these with the radial-only terms: |
392 |
|
393 |
fxradial = 0.5d0*(v0*dsdr*drdx*w + v0p*dspdr*drdx*wp + fxii + fxji) |
394 |
fyradial = 0.5d0*(v0*dsdr*drdy*w + v0p*dspdr*drdy*wp + fyii + fyji) |
395 |
fzradial = 0.5d0*(v0*dsdr*drdz*w + v0p*dspdr*drdz*wp + fzii + fzji) |
396 |
|
397 |
#ifdef IS_MPI |
398 |
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
399 |
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
400 |
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
401 |
|
402 |
f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
403 |
f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
404 |
f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
405 |
#else |
406 |
f(1,atom1) = f(1,atom1) + fxradial |
407 |
f(2,atom1) = f(2,atom1) + fyradial |
408 |
f(3,atom1) = f(3,atom1) + fzradial |
409 |
|
410 |
f(1,atom2) = f(1,atom2) - fxradial |
411 |
f(2,atom2) = f(2,atom2) - fyradial |
412 |
f(3,atom2) = f(3,atom2) - fzradial |
413 |
#endif |
414 |
|
415 |
#ifdef IS_MPI |
416 |
id1 = AtomRowToGlobal(atom1) |
417 |
id2 = AtomColToGlobal(atom2) |
418 |
#else |
419 |
id1 = atom1 |
420 |
id2 = atom2 |
421 |
#endif |
422 |
|
423 |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
424 |
|
425 |
fpair(1) = fpair(1) + fxradial |
426 |
fpair(2) = fpair(2) + fyradial |
427 |
fpair(3) = fpair(3) + fzradial |
428 |
|
429 |
endif |
430 |
endif |
431 |
end subroutine do_sticky_pair |
432 |
|
433 |
!! calculates the switching functions and their derivatives for a given |
434 |
subroutine calc_sw_fnc(r, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
435 |
|
436 |
real (kind=dp), intent(in) :: r, rl, ru, rlp, rup |
437 |
real (kind=dp), intent(inout) :: s, sp, dsdr, dspdr |
438 |
|
439 |
! distances must be in angstroms |
440 |
|
441 |
if (r.lt.rl) then |
442 |
s = 1.0d0 |
443 |
dsdr = 0.0d0 |
444 |
elseif (r.gt.ru) then |
445 |
s = 0.0d0 |
446 |
dsdr = 0.0d0 |
447 |
else |
448 |
s = ((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) / & |
449 |
((ru - rl)**3) |
450 |
dsdr = 6.0d0*(r-ru)*(r-rl)/((ru - rl)**3) |
451 |
endif |
452 |
|
453 |
if (r.lt.rlp) then |
454 |
sp = 1.0d0 |
455 |
dspdr = 0.0d0 |
456 |
elseif (r.gt.rup) then |
457 |
sp = 0.0d0 |
458 |
dspdr = 0.0d0 |
459 |
else |
460 |
sp = ((rup + 2.0d0*r - 3.0d0*rlp) * (rup-r)**2) / & |
461 |
((rup - rlp)**3) |
462 |
dspdr = 6.0d0*(r-rup)*(r-rlp)/((rup - rlp)**3) |
463 |
endif |
464 |
|
465 |
return |
466 |
end subroutine calc_sw_fnc |
467 |
end module sticky |
468 |
|
469 |
subroutine newStickyType(c_ident, w0, v0, v0p, rl, ru, rlp, rup, isError) |
470 |
|
471 |
use definitions, ONLY : dp |
472 |
use sticky, ONLY : module_newStickyType => newStickyType |
473 |
|
474 |
integer, intent(inout) :: c_ident, isError |
475 |
real( kind = dp ), intent(inout) :: w0, v0, v0p, rl, ru, rlp, rup |
476 |
|
477 |
call module_newStickyType(c_ident, w0, v0, v0p, rl, ru, rlp, rup, & |
478 |
isError) |
479 |
|
480 |
end subroutine newStickyType |