48 |
|
!! Corresponds to the force field defined in ssd_FF.cpp |
49 |
|
!! @author Charles F. Vardeman II |
50 |
|
!! @author Matthew Meineke |
51 |
< |
!! @author Christopher Fennel |
51 |
> |
!! @author Christopher Fennell |
52 |
|
!! @author J. Daniel Gezelter |
53 |
< |
!! @version $Id: sticky.F90,v 1.4 2005-01-14 20:31:16 gezelter Exp $, $Date: 2005-01-14 20:31:16 $, $Name: not supported by cvs2svn $, $Revision: 1.4 $ |
53 |
> |
!! @version $Id: sticky.F90,v 1.20 2006-05-17 15:37:15 gezelter Exp $, $Date: 2006-05-17 15:37:15 $, $Name: not supported by cvs2svn $, $Revision: 1.20 $ |
54 |
|
|
55 |
|
module sticky |
56 |
|
|
60 |
|
use vector_class |
61 |
|
use simulation |
62 |
|
use status |
63 |
+ |
use interpolation |
64 |
|
#ifdef IS_MPI |
65 |
|
use mpiSimulation |
66 |
|
#endif |
67 |
|
implicit none |
68 |
|
|
69 |
|
PRIVATE |
70 |
+ |
#define __FORTRAN90 |
71 |
+ |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
72 |
|
|
73 |
|
public :: newStickyType |
74 |
|
public :: do_sticky_pair |
75 |
+ |
public :: destroyStickyTypes |
76 |
+ |
public :: do_sticky_power_pair |
77 |
+ |
public :: getStickyCut |
78 |
+ |
public :: getStickyPowerCut |
79 |
|
|
73 |
– |
|
80 |
|
type :: StickyList |
81 |
|
integer :: c_ident |
82 |
|
real( kind = dp ) :: w0 = 0.0_dp |
87 |
|
real( kind = dp ) :: rlp = 0.0_dp |
88 |
|
real( kind = dp ) :: rup = 0.0_dp |
89 |
|
real( kind = dp ) :: rbig = 0.0_dp |
90 |
+ |
type(cubicSpline) :: stickySpline |
91 |
+ |
type(cubicSpline) :: stickySplineP |
92 |
|
end type StickyList |
93 |
< |
|
93 |
> |
|
94 |
|
type(StickyList), dimension(:),allocatable :: StickyMap |
95 |
+ |
logical, save :: hasStickyMap = .false. |
96 |
|
|
97 |
|
contains |
98 |
|
|
103 |
|
real( kind = dp ), intent(in) :: w0, v0, v0p |
104 |
|
real( kind = dp ), intent(in) :: rl, ru |
105 |
|
real( kind = dp ), intent(in) :: rlp, rup |
106 |
+ |
real( kind = dp ), dimension(2) :: rCubVals, sCubVals, rpCubVals, spCubVals |
107 |
|
integer :: nATypes, myATID |
108 |
|
|
109 |
< |
|
109 |
> |
|
110 |
|
isError = 0 |
111 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
112 |
< |
|
112 |
> |
|
113 |
|
!! Be simple-minded and assume that we need a StickyMap that |
114 |
|
!! is the same size as the total number of atom types |
115 |
|
|
138 |
|
StickyMap(myATID)%c_ident = c_ident |
139 |
|
|
140 |
|
! we could pass all 5 parameters if we felt like it... |
141 |
< |
|
141 |
> |
|
142 |
|
StickyMap(myATID)%w0 = w0 |
143 |
|
StickyMap(myATID)%v0 = v0 |
144 |
|
StickyMap(myATID)%v0p = v0p |
152 |
|
else |
153 |
|
StickyMap(myATID)%rbig = StickyMap(myATID)%rup |
154 |
|
endif |
155 |
< |
|
155 |
> |
|
156 |
> |
! build the 2 cubic splines for the sticky switching functions |
157 |
> |
|
158 |
> |
rCubVals(1) = rl |
159 |
> |
rCubVals(2) = ru |
160 |
> |
sCubVals(1) = 1.0_dp |
161 |
> |
sCubVals(2) = 0.0_dp |
162 |
> |
call newSpline(StickyMap(myATID)%stickySpline, rCubVals, sCubVals, .true.) |
163 |
> |
rpCubVals(1) = rlp |
164 |
> |
rpCubVals(2) = rup |
165 |
> |
spCubVals(1) = 1.0_dp |
166 |
> |
spCubVals(2) = 0.0_dp |
167 |
> |
call newSpline(StickyMap(myATID)%stickySplineP,rpCubVals,spCubVals,.true.) |
168 |
> |
|
169 |
> |
hasStickyMap = .true. |
170 |
> |
|
171 |
|
return |
172 |
|
end subroutine newStickyType |
173 |
|
|
174 |
+ |
function getStickyCut(atomID) result(cutValue) |
175 |
+ |
integer, intent(in) :: atomID |
176 |
+ |
real(kind=dp) :: cutValue |
177 |
+ |
|
178 |
+ |
cutValue = StickyMap(atomID)%rbig |
179 |
+ |
end function getStickyCut |
180 |
+ |
|
181 |
+ |
function getStickyPowerCut(atomID) result(cutValue) |
182 |
+ |
integer, intent(in) :: atomID |
183 |
+ |
real(kind=dp) :: cutValue |
184 |
+ |
|
185 |
+ |
cutValue = StickyMap(atomID)%rbig |
186 |
+ |
end function getStickyPowerCut |
187 |
+ |
|
188 |
|
subroutine do_sticky_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
189 |
|
pot, A, f, t, do_pot) |
190 |
< |
|
190 |
> |
|
191 |
|
!! This routine does only the sticky portion of the SSD potential |
192 |
|
!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. |
193 |
|
!! The Lennard-Jones and dipolar interaction must be handled separately. |
194 |
< |
|
194 |
> |
|
195 |
|
!! We assume that the rotation matrices have already been calculated |
196 |
|
!! and placed in the A array. |
197 |
|
|
225 |
|
real (kind=dp) :: radcomxj, radcomyj, radcomzj |
226 |
|
integer :: id1, id2 |
227 |
|
integer :: me1, me2 |
228 |
< |
real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig |
228 |
> |
real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig, dx |
229 |
|
|
191 |
– |
if (.not.allocated(StickyMap)) then |
192 |
– |
call handleError("sticky", "no StickyMap was present before first call of do_sticky_pair!") |
193 |
– |
return |
194 |
– |
end if |
195 |
– |
|
230 |
|
#ifdef IS_MPI |
231 |
|
me1 = atid_Row(atom1) |
232 |
|
me2 = atid_Col(atom2) |
304 |
|
yj2 = yj*yj |
305 |
|
zj2 = zj*zj |
306 |
|
|
273 |
– |
call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
307 |
|
|
308 |
< |
wi = 2.0d0*(xi2-yi2)*zi / r3 |
309 |
< |
wj = 2.0d0*(xj2-yj2)*zj / r3 |
308 |
> |
! calculate the switching info. from the splines |
309 |
> |
if (me1.eq.me2) then |
310 |
> |
s = 0.0_dp |
311 |
> |
dsdr = 0.0_dp |
312 |
> |
sp = 0.0_dp |
313 |
> |
dspdr = 0.0_dp |
314 |
> |
|
315 |
> |
if (rij.lt.ru) then |
316 |
> |
if (rij.lt.rl) then |
317 |
> |
s = 1.0_dp |
318 |
> |
dsdr = 0.0_dp |
319 |
> |
else |
320 |
> |
! we are in the switching region |
321 |
> |
dx = rij - rl |
322 |
> |
s = StickyMap(me1)%stickySpline%y(1) + & |
323 |
> |
dx*(dx*(StickyMap(me1)%stickySpline%c(1) + & |
324 |
> |
dx*StickyMap(me1)%stickySpline%d(1))) |
325 |
> |
dsdr = dx*(2.0_dp * StickyMap(me1)%stickySpline%c(1) + & |
326 |
> |
3.0_dp * dx * StickyMap(me1)%stickySpline%d(1)) |
327 |
> |
endif |
328 |
> |
endif |
329 |
> |
if (rij.lt.rup) then |
330 |
> |
if (rij.lt.rlp) then |
331 |
> |
sp = 1.0_dp |
332 |
> |
dspdr = 0.0_dp |
333 |
> |
else |
334 |
> |
! we are in the switching region |
335 |
> |
dx = rij - rlp |
336 |
> |
sp = StickyMap(me1)%stickySplineP%y(1) + & |
337 |
> |
dx*(dx*(StickyMap(me1)%stickySplineP%c(1) + & |
338 |
> |
dx*StickyMap(me1)%stickySplineP%d(1))) |
339 |
> |
dspdr = dx*(2.0_dp * StickyMap(me1)%stickySplineP%c(1) + & |
340 |
> |
3.0_dp * dx * StickyMap(me1)%stickySplineP%d(1)) |
341 |
> |
endif |
342 |
> |
endif |
343 |
> |
else |
344 |
> |
! calculate the switching function explicitly rather than from |
345 |
> |
! the splines with mixed sticky maps |
346 |
> |
call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
347 |
> |
endif |
348 |
> |
|
349 |
> |
wi = 2.0_dp*(xi2-yi2)*zi / r3 |
350 |
> |
wj = 2.0_dp*(xj2-yj2)*zj / r3 |
351 |
|
w = wi+wj |
352 |
|
|
353 |
< |
zif = zi/rij - 0.6d0 |
354 |
< |
zis = zi/rij + 0.8d0 |
353 |
> |
zif = zi/rij - 0.6_dp |
354 |
> |
zis = zi/rij + 0.8_dp |
355 |
|
|
356 |
< |
zjf = zj/rij - 0.6d0 |
357 |
< |
zjs = zj/rij + 0.8d0 |
356 |
> |
zjf = zj/rij - 0.6_dp |
357 |
> |
zjs = zj/rij + 0.8_dp |
358 |
|
|
359 |
|
wip = zif*zif*zis*zis - w0 |
360 |
|
wjp = zjf*zjf*zjs*zjs - w0 |
361 |
|
wp = wip + wjp |
362 |
|
|
363 |
< |
vpair = vpair + 0.5d0*(v0*s*w + v0p*sp*wp) |
363 |
> |
vpair = vpair + 0.5_dp*(v0*s*w + v0p*sp*wp) |
364 |
|
if (do_pot) then |
365 |
|
#ifdef IS_MPI |
366 |
< |
pot_row(atom1) = pot_row(atom1) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw |
367 |
< |
pot_col(atom2) = pot_col(atom2) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw |
366 |
> |
pot_row(HB_POT,atom1) = pot_row(HB_POT,atom1) + 0.25_dp*(v0*s*w + v0p*sp*wp)*sw |
367 |
> |
pot_col(HB_POT,atom2) = pot_col(HB_POT,atom2) + 0.25_dp*(v0*s*w + v0p*sp*wp)*sw |
368 |
|
#else |
369 |
< |
pot = pot + 0.5d0*(v0*s*w + v0p*sp*wp)*sw |
369 |
> |
pot = pot + 0.5_dp*(v0*s*w + v0p*sp*wp)*sw |
370 |
|
#endif |
371 |
|
endif |
372 |
|
|
373 |
< |
dwidx = 4.0d0*xi*zi/r3 - 6.0d0*xi*zi*(xi2-yi2)/r5 |
374 |
< |
dwidy = - 4.0d0*yi*zi/r3 - 6.0d0*yi*zi*(xi2-yi2)/r5 |
375 |
< |
dwidz = 2.0d0*(xi2-yi2)/r3 - 6.0d0*zi2*(xi2-yi2)/r5 |
373 |
> |
dwidx = 4.0_dp*xi*zi/r3 - 6.0_dp*xi*zi*(xi2-yi2)/r5 |
374 |
> |
dwidy = - 4.0_dp*yi*zi/r3 - 6.0_dp*yi*zi*(xi2-yi2)/r5 |
375 |
> |
dwidz = 2.0_dp*(xi2-yi2)/r3 - 6.0_dp*zi2*(xi2-yi2)/r5 |
376 |
|
|
377 |
< |
dwjdx = 4.0d0*xj*zj/r3 - 6.0d0*xj*zj*(xj2-yj2)/r5 |
378 |
< |
dwjdy = - 4.0d0*yj*zj/r3 - 6.0d0*yj*zj*(xj2-yj2)/r5 |
379 |
< |
dwjdz = 2.0d0*(xj2-yj2)/r3 - 6.0d0*zj2*(xj2-yj2)/r5 |
377 |
> |
dwjdx = 4.0_dp*xj*zj/r3 - 6.0_dp*xj*zj*(xj2-yj2)/r5 |
378 |
> |
dwjdy = - 4.0_dp*yj*zj/r3 - 6.0_dp*yj*zj*(xj2-yj2)/r5 |
379 |
> |
dwjdz = 2.0_dp*(xj2-yj2)/r3 - 6.0_dp*zj2*(xj2-yj2)/r5 |
380 |
|
|
381 |
|
uglyi = zif*zif*zis + zif*zis*zis |
382 |
|
uglyj = zjf*zjf*zjs + zjf*zjs*zjs |
383 |
|
|
384 |
< |
dwipdx = -2.0d0*xi*zi*uglyi/r3 |
385 |
< |
dwipdy = -2.0d0*yi*zi*uglyi/r3 |
386 |
< |
dwipdz = 2.0d0*(1.0d0/rij - zi2/r3)*uglyi |
384 |
> |
dwipdx = -2.0_dp*xi*zi*uglyi/r3 |
385 |
> |
dwipdy = -2.0_dp*yi*zi*uglyi/r3 |
386 |
> |
dwipdz = 2.0_dp*(1.0_dp/rij - zi2/r3)*uglyi |
387 |
|
|
388 |
< |
dwjpdx = -2.0d0*xj*zj*uglyj/r3 |
389 |
< |
dwjpdy = -2.0d0*yj*zj*uglyj/r3 |
390 |
< |
dwjpdz = 2.0d0*(1.0d0/rij - zj2/r3)*uglyj |
388 |
> |
dwjpdx = -2.0_dp*xj*zj*uglyj/r3 |
389 |
> |
dwjpdy = -2.0_dp*yj*zj*uglyj/r3 |
390 |
> |
dwjpdz = 2.0_dp*(1.0_dp/rij - zj2/r3)*uglyj |
391 |
|
|
392 |
< |
dwidux = 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))/r3 |
393 |
< |
dwiduy = 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))/r3 |
394 |
< |
dwiduz = - 8.0d0*xi*yi*zi/r3 |
392 |
> |
dwidux = 4.0_dp*(yi*zi2 + 0.5_dp*yi*(xi2-yi2))/r3 |
393 |
> |
dwiduy = 4.0_dp*(xi*zi2 - 0.5_dp*xi*(xi2-yi2))/r3 |
394 |
> |
dwiduz = - 8.0_dp*xi*yi*zi/r3 |
395 |
|
|
396 |
< |
dwjdux = 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))/r3 |
397 |
< |
dwjduy = 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))/r3 |
398 |
< |
dwjduz = - 8.0d0*xj*yj*zj/r3 |
396 |
> |
dwjdux = 4.0_dp*(yj*zj2 + 0.5_dp*yj*(xj2-yj2))/r3 |
397 |
> |
dwjduy = 4.0_dp*(xj*zj2 - 0.5_dp*xj*(xj2-yj2))/r3 |
398 |
> |
dwjduz = - 8.0_dp*xj*yj*zj/r3 |
399 |
|
|
400 |
< |
dwipdux = 2.0d0*yi*uglyi/rij |
401 |
< |
dwipduy = -2.0d0*xi*uglyi/rij |
402 |
< |
dwipduz = 0.0d0 |
400 |
> |
dwipdux = 2.0_dp*yi*uglyi/rij |
401 |
> |
dwipduy = -2.0_dp*xi*uglyi/rij |
402 |
> |
dwipduz = 0.0_dp |
403 |
|
|
404 |
< |
dwjpdux = 2.0d0*yj*uglyj/rij |
405 |
< |
dwjpduy = -2.0d0*xj*uglyj/rij |
406 |
< |
dwjpduz = 0.0d0 |
404 |
> |
dwjpdux = 2.0_dp*yj*uglyj/rij |
405 |
> |
dwjpduy = -2.0_dp*xj*uglyj/rij |
406 |
> |
dwjpduz = 0.0_dp |
407 |
|
|
408 |
|
! do the torques first since they are easy: |
409 |
|
! remember that these are still in the body fixed axes |
410 |
|
|
411 |
< |
txi = 0.5d0*(v0*s*dwidux + v0p*sp*dwipdux)*sw |
412 |
< |
tyi = 0.5d0*(v0*s*dwiduy + v0p*sp*dwipduy)*sw |
413 |
< |
tzi = 0.5d0*(v0*s*dwiduz + v0p*sp*dwipduz)*sw |
411 |
> |
txi = 0.5_dp*(v0*s*dwidux + v0p*sp*dwipdux)*sw |
412 |
> |
tyi = 0.5_dp*(v0*s*dwiduy + v0p*sp*dwipduy)*sw |
413 |
> |
tzi = 0.5_dp*(v0*s*dwiduz + v0p*sp*dwipduz)*sw |
414 |
|
|
415 |
< |
txj = 0.5d0*(v0*s*dwjdux + v0p*sp*dwjpdux)*sw |
416 |
< |
tyj = 0.5d0*(v0*s*dwjduy + v0p*sp*dwjpduy)*sw |
417 |
< |
tzj = 0.5d0*(v0*s*dwjduz + v0p*sp*dwjpduz)*sw |
415 |
> |
txj = 0.5_dp*(v0*s*dwjdux + v0p*sp*dwjpdux)*sw |
416 |
> |
tyj = 0.5_dp*(v0*s*dwjduy + v0p*sp*dwjpduy)*sw |
417 |
> |
tzj = 0.5_dp*(v0*s*dwjduz + v0p*sp*dwjpduz)*sw |
418 |
|
|
419 |
|
! go back to lab frame using transpose of rotation matrix: |
420 |
|
|
505 |
|
|
506 |
|
! now assemble these with the radial-only terms: |
507 |
|
|
508 |
< |
fxradial = 0.5d0*(v0*dsdr*drdx*w + v0p*dspdr*drdx*wp + fxii + fxji) |
509 |
< |
fyradial = 0.5d0*(v0*dsdr*drdy*w + v0p*dspdr*drdy*wp + fyii + fyji) |
510 |
< |
fzradial = 0.5d0*(v0*dsdr*drdz*w + v0p*dspdr*drdz*wp + fzii + fzji) |
508 |
> |
fxradial = 0.5_dp*(v0*dsdr*drdx*w + v0p*dspdr*drdx*wp + fxii + fxji) |
509 |
> |
fyradial = 0.5_dp*(v0*dsdr*drdy*w + v0p*dspdr*drdy*wp + fyii + fyji) |
510 |
> |
fzradial = 0.5_dp*(v0*dsdr*drdz*w + v0p*dspdr*drdz*wp + fzii + fzji) |
511 |
|
|
512 |
|
#ifdef IS_MPI |
513 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
534 |
|
id1 = atom1 |
535 |
|
id2 = atom2 |
536 |
|
#endif |
537 |
< |
|
537 |
> |
|
538 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
539 |
< |
|
539 |
> |
|
540 |
|
fpair(1) = fpair(1) + fxradial |
541 |
|
fpair(2) = fpair(2) + fyradial |
542 |
|
fpair(3) = fpair(3) + fzradial |
543 |
< |
|
543 |
> |
|
544 |
|
endif |
545 |
|
endif |
546 |
|
end subroutine do_sticky_pair |
547 |
|
|
548 |
|
!! calculates the switching functions and their derivatives for a given |
549 |
|
subroutine calc_sw_fnc(r, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
550 |
< |
|
550 |
> |
|
551 |
|
real (kind=dp), intent(in) :: r, rl, ru, rlp, rup |
552 |
|
real (kind=dp), intent(inout) :: s, sp, dsdr, dspdr |
553 |
< |
|
553 |
> |
|
554 |
|
! distances must be in angstroms |
555 |
+ |
s = 0.0_dp |
556 |
+ |
dsdr = 0.0_dp |
557 |
+ |
sp = 0.0_dp |
558 |
+ |
dspdr = 0.0_dp |
559 |
|
|
560 |
< |
if (r.lt.rl) then |
561 |
< |
s = 1.0d0 |
562 |
< |
dsdr = 0.0d0 |
563 |
< |
elseif (r.gt.ru) then |
564 |
< |
s = 0.0d0 |
565 |
< |
dsdr = 0.0d0 |
566 |
< |
else |
567 |
< |
s = ((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) / & |
568 |
< |
((ru - rl)**3) |
491 |
< |
dsdr = 6.0d0*(r-ru)*(r-rl)/((ru - rl)**3) |
560 |
> |
if (r.lt.ru) then |
561 |
> |
if (r.lt.rl) then |
562 |
> |
s = 1.0_dp |
563 |
> |
dsdr = 0.0_dp |
564 |
> |
else |
565 |
> |
s = ((ru + 2.0_dp*r - 3.0_dp*rl) * (ru-r)**2) / & |
566 |
> |
((ru - rl)**3) |
567 |
> |
dsdr = 6.0_dp*(r-ru)*(r-rl)/((ru - rl)**3) |
568 |
> |
endif |
569 |
|
endif |
570 |
|
|
571 |
< |
if (r.lt.rlp) then |
572 |
< |
sp = 1.0d0 |
573 |
< |
dspdr = 0.0d0 |
574 |
< |
elseif (r.gt.rup) then |
575 |
< |
sp = 0.0d0 |
576 |
< |
dspdr = 0.0d0 |
577 |
< |
else |
578 |
< |
sp = ((rup + 2.0d0*r - 3.0d0*rlp) * (rup-r)**2) / & |
579 |
< |
((rup - rlp)**3) |
503 |
< |
dspdr = 6.0d0*(r-rup)*(r-rlp)/((rup - rlp)**3) |
571 |
> |
if (r.lt.rup) then |
572 |
> |
if (r.lt.rlp) then |
573 |
> |
sp = 1.0_dp |
574 |
> |
dspdr = 0.0_dp |
575 |
> |
else |
576 |
> |
sp = ((rup + 2.0_dp*r - 3.0_dp*rlp) * (rup-r)**2) / & |
577 |
> |
((rup - rlp)**3) |
578 |
> |
dspdr = 6.0_dp*(r-rup)*(r-rlp)/((rup - rlp)**3) |
579 |
> |
endif |
580 |
|
endif |
581 |
< |
|
581 |
> |
|
582 |
|
return |
583 |
|
end subroutine calc_sw_fnc |
584 |
+ |
|
585 |
+ |
subroutine destroyStickyTypes() |
586 |
+ |
if(allocated(StickyMap)) deallocate(StickyMap) |
587 |
+ |
end subroutine destroyStickyTypes |
588 |
+ |
|
589 |
+ |
subroutine do_sticky_power_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
590 |
+ |
pot, A, f, t, do_pot) |
591 |
+ |
!! We assume that the rotation matrices have already been calculated |
592 |
+ |
!! and placed in the A array. |
593 |
+ |
|
594 |
+ |
!! i and j are pointers to the two SSD atoms |
595 |
+ |
|
596 |
+ |
integer, intent(in) :: atom1, atom2 |
597 |
+ |
real (kind=dp), intent(inout) :: rij, r2 |
598 |
+ |
real (kind=dp), dimension(3), intent(in) :: d |
599 |
+ |
real (kind=dp), dimension(3), intent(inout) :: fpair |
600 |
+ |
real (kind=dp) :: pot, vpair, sw |
601 |
+ |
real (kind=dp), dimension(9,nLocal) :: A |
602 |
+ |
real (kind=dp), dimension(3,nLocal) :: f |
603 |
+ |
real (kind=dp), dimension(3,nLocal) :: t |
604 |
+ |
logical, intent(in) :: do_pot |
605 |
+ |
|
606 |
+ |
real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
607 |
+ |
real (kind=dp) :: xihat, yihat, zihat, xjhat, yjhat, zjhat |
608 |
+ |
real (kind=dp) :: rI, rI2, rI3, rI4, rI5, rI6, rI7, s, sp, dsdr, dspdr |
609 |
+ |
real (kind=dp) :: wi, wj, w, wi2, wj2, eScale, v0scale |
610 |
+ |
real (kind=dp) :: dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz |
611 |
+ |
real (kind=dp) :: dwidux, dwiduy, dwiduz, dwjdux, dwjduy, dwjduz |
612 |
+ |
real (kind=dp) :: drdx, drdy, drdz |
613 |
+ |
real (kind=dp) :: txi, tyi, tzi, txj, tyj, tzj |
614 |
+ |
real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj |
615 |
+ |
real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji |
616 |
+ |
real (kind=dp) :: fxradial, fyradial, fzradial |
617 |
+ |
real (kind=dp) :: rijtest, rjitest |
618 |
+ |
real (kind=dp) :: radcomxi, radcomyi, radcomzi |
619 |
+ |
real (kind=dp) :: radcomxj, radcomyj, radcomzj |
620 |
+ |
integer :: id1, id2 |
621 |
+ |
integer :: me1, me2 |
622 |
+ |
real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig |
623 |
+ |
real (kind=dp) :: zi3, zi4, zi5, zj3, zj4, zj5 |
624 |
+ |
real (kind=dp) :: frac1, frac2 |
625 |
+ |
|
626 |
+ |
if (.not.allocated(StickyMap)) then |
627 |
+ |
call handleError("sticky", "no StickyMap was present before first call of do_sticky_power_pair!") |
628 |
+ |
return |
629 |
+ |
end if |
630 |
+ |
|
631 |
+ |
#ifdef IS_MPI |
632 |
+ |
me1 = atid_Row(atom1) |
633 |
+ |
me2 = atid_Col(atom2) |
634 |
+ |
#else |
635 |
+ |
me1 = atid(atom1) |
636 |
+ |
me2 = atid(atom2) |
637 |
+ |
#endif |
638 |
+ |
|
639 |
+ |
if (me1.eq.me2) then |
640 |
+ |
w0 = StickyMap(me1)%w0 |
641 |
+ |
v0 = StickyMap(me1)%v0 |
642 |
+ |
v0p = StickyMap(me1)%v0p |
643 |
+ |
rl = StickyMap(me1)%rl |
644 |
+ |
ru = StickyMap(me1)%ru |
645 |
+ |
rlp = StickyMap(me1)%rlp |
646 |
+ |
rup = StickyMap(me1)%rup |
647 |
+ |
rbig = StickyMap(me1)%rbig |
648 |
+ |
else |
649 |
+ |
! This is silly, but if you want 2 sticky types in your |
650 |
+ |
! simulation, we'll let you do it with the Lorentz- |
651 |
+ |
! Berthelot mixing rules. |
652 |
+ |
! (Warning: you'll be SLLLLLLLLLLLLLLLOOOOOOOOOOWWWWWWWWWWW) |
653 |
+ |
rl = 0.5_dp * ( StickyMap(me1)%rl + StickyMap(me2)%rl ) |
654 |
+ |
ru = 0.5_dp * ( StickyMap(me1)%ru + StickyMap(me2)%ru ) |
655 |
+ |
rlp = 0.5_dp * ( StickyMap(me1)%rlp + StickyMap(me2)%rlp ) |
656 |
+ |
rup = 0.5_dp * ( StickyMap(me1)%rup + StickyMap(me2)%rup ) |
657 |
+ |
rbig = max(ru, rup) |
658 |
+ |
w0 = sqrt( StickyMap(me1)%w0 * StickyMap(me2)%w0 ) |
659 |
+ |
v0 = sqrt( StickyMap(me1)%v0 * StickyMap(me2)%v0 ) |
660 |
+ |
v0p = sqrt( StickyMap(me1)%v0p * StickyMap(me2)%v0p ) |
661 |
+ |
endif |
662 |
+ |
|
663 |
+ |
if ( rij .LE. rbig ) then |
664 |
+ |
|
665 |
+ |
rI = 1.0_dp/rij |
666 |
+ |
rI2 = rI*rI |
667 |
+ |
rI3 = rI2*rI |
668 |
+ |
rI4 = rI2*rI2 |
669 |
+ |
rI5 = rI3*rI2 |
670 |
+ |
rI6 = rI3*rI3 |
671 |
+ |
rI7 = rI4*rI3 |
672 |
+ |
|
673 |
+ |
drdx = d(1) * rI |
674 |
+ |
drdy = d(2) * rI |
675 |
+ |
drdz = d(3) * rI |
676 |
+ |
|
677 |
+ |
#ifdef IS_MPI |
678 |
+ |
! rotate the inter-particle separation into the two different |
679 |
+ |
! body-fixed coordinate systems: |
680 |
+ |
|
681 |
+ |
xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
682 |
+ |
yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
683 |
+ |
zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
684 |
+ |
|
685 |
+ |
! negative sign because this is the vector from j to i: |
686 |
+ |
|
687 |
+ |
xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
688 |
+ |
yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
689 |
+ |
zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
690 |
+ |
#else |
691 |
+ |
! rotate the inter-particle separation into the two different |
692 |
+ |
! body-fixed coordinate systems: |
693 |
+ |
|
694 |
+ |
xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
695 |
+ |
yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
696 |
+ |
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
697 |
+ |
|
698 |
+ |
! negative sign because this is the vector from j to i: |
699 |
+ |
|
700 |
+ |
xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
701 |
+ |
yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
702 |
+ |
zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
703 |
+ |
#endif |
704 |
+ |
|
705 |
+ |
xi2 = xi*xi |
706 |
+ |
yi2 = yi*yi |
707 |
+ |
zi2 = zi*zi |
708 |
+ |
zi3 = zi2*zi |
709 |
+ |
zi4 = zi2*zi2 |
710 |
+ |
zi5 = zi3*zi2 |
711 |
+ |
xihat = xi*rI |
712 |
+ |
yihat = yi*rI |
713 |
+ |
zihat = zi*rI |
714 |
+ |
|
715 |
+ |
xj2 = xj*xj |
716 |
+ |
yj2 = yj*yj |
717 |
+ |
zj2 = zj*zj |
718 |
+ |
zj3 = zj2*zj |
719 |
+ |
zj4 = zj2*zj2 |
720 |
+ |
zj5 = zj3*zj2 |
721 |
+ |
xjhat = xj*rI |
722 |
+ |
yjhat = yj*rI |
723 |
+ |
zjhat = zj*rI |
724 |
+ |
|
725 |
+ |
call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
726 |
+ |
|
727 |
+ |
frac1 = 0.25_dp |
728 |
+ |
frac2 = 0.75_dp |
729 |
+ |
|
730 |
+ |
wi = 2.0_dp*(xi2-yi2)*zi*rI3 |
731 |
+ |
wj = 2.0_dp*(xj2-yj2)*zj*rI3 |
732 |
+ |
|
733 |
+ |
wi2 = wi*wi |
734 |
+ |
wj2 = wj*wj |
735 |
+ |
|
736 |
+ |
w = frac1*wi*wi2 + frac2*wi + frac1*wj*wj2 + frac2*wj + v0p |
737 |
+ |
|
738 |
+ |
vpair = vpair + 0.5_dp*(v0*s*w) |
739 |
+ |
|
740 |
+ |
if (do_pot) then |
741 |
+ |
#ifdef IS_MPI |
742 |
+ |
pot_row(HB_POT,atom1) = pot_row(HB_POT,atom1) + 0.25_dp*(v0*s*w)*sw |
743 |
+ |
pot_col(HB_POT,atom2) = pot_col(HB_POT,atom2) + 0.25_dp*(v0*s*w)*sw |
744 |
+ |
#else |
745 |
+ |
pot = pot + 0.5_dp*(v0*s*w)*sw |
746 |
+ |
#endif |
747 |
+ |
endif |
748 |
+ |
|
749 |
+ |
dwidx = ( 4.0_dp*xi*zi*rI3 - 6.0_dp*xi*zi*(xi2-yi2)*rI5 ) |
750 |
+ |
dwidy = ( -4.0_dp*yi*zi*rI3 - 6.0_dp*yi*zi*(xi2-yi2)*rI5 ) |
751 |
+ |
dwidz = ( 2.0_dp*(xi2-yi2)*rI3 - 6.0_dp*zi2*(xi2-yi2)*rI5 ) |
752 |
+ |
|
753 |
+ |
dwidx = frac1*3.0_dp*wi2*dwidx + frac2*dwidx |
754 |
+ |
dwidy = frac1*3.0_dp*wi2*dwidy + frac2*dwidy |
755 |
+ |
dwidz = frac1*3.0_dp*wi2*dwidz + frac2*dwidz |
756 |
+ |
|
757 |
+ |
dwjdx = ( 4.0_dp*xj*zj*rI3 - 6.0_dp*xj*zj*(xj2-yj2)*rI5 ) |
758 |
+ |
dwjdy = ( -4.0_dp*yj*zj*rI3 - 6.0_dp*yj*zj*(xj2-yj2)*rI5 ) |
759 |
+ |
dwjdz = ( 2.0_dp*(xj2-yj2)*rI3 - 6.0_dp*zj2*(xj2-yj2)*rI5 ) |
760 |
+ |
|
761 |
+ |
dwjdx = frac1*3.0_dp*wj2*dwjdx + frac2*dwjdx |
762 |
+ |
dwjdy = frac1*3.0_dp*wj2*dwjdy + frac2*dwjdy |
763 |
+ |
dwjdz = frac1*3.0_dp*wj2*dwjdz + frac2*dwjdz |
764 |
+ |
|
765 |
+ |
dwidux = ( 4.0_dp*(yi*zi2 + 0.5_dp*yi*(xi2-yi2))*rI3 ) |
766 |
+ |
dwiduy = ( 4.0_dp*(xi*zi2 - 0.5_dp*xi*(xi2-yi2))*rI3 ) |
767 |
+ |
dwiduz = ( -8.0_dp*xi*yi*zi*rI3 ) |
768 |
+ |
|
769 |
+ |
dwidux = frac1*3.0_dp*wi2*dwidux + frac2*dwidux |
770 |
+ |
dwiduy = frac1*3.0_dp*wi2*dwiduy + frac2*dwiduy |
771 |
+ |
dwiduz = frac1*3.0_dp*wi2*dwiduz + frac2*dwiduz |
772 |
+ |
|
773 |
+ |
dwjdux = ( 4.0_dp*(yj*zj2 + 0.5_dp*yj*(xj2-yj2))*rI3 ) |
774 |
+ |
dwjduy = ( 4.0_dp*(xj*zj2 - 0.5_dp*xj*(xj2-yj2))*rI3 ) |
775 |
+ |
dwjduz = ( -8.0_dp*xj*yj*zj*rI3 ) |
776 |
+ |
|
777 |
+ |
dwjdux = frac1*3.0_dp*wj2*dwjdux + frac2*dwjdux |
778 |
+ |
dwjduy = frac1*3.0_dp*wj2*dwjduy + frac2*dwjduy |
779 |
+ |
dwjduz = frac1*3.0_dp*wj2*dwjduz + frac2*dwjduz |
780 |
+ |
|
781 |
+ |
! do the torques first since they are easy: |
782 |
+ |
! remember that these are still in the body fixed axes |
783 |
+ |
|
784 |
+ |
txi = 0.5_dp*(v0*s*dwidux)*sw |
785 |
+ |
tyi = 0.5_dp*(v0*s*dwiduy)*sw |
786 |
+ |
tzi = 0.5_dp*(v0*s*dwiduz)*sw |
787 |
+ |
|
788 |
+ |
txj = 0.5_dp*(v0*s*dwjdux)*sw |
789 |
+ |
tyj = 0.5_dp*(v0*s*dwjduy)*sw |
790 |
+ |
tzj = 0.5_dp*(v0*s*dwjduz)*sw |
791 |
+ |
|
792 |
+ |
! go back to lab frame using transpose of rotation matrix: |
793 |
+ |
|
794 |
+ |
#ifdef IS_MPI |
795 |
+ |
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
796 |
+ |
a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
797 |
+ |
t_Row(2,atom1) = t_Row(2,atom1) + a_Row(2,atom1)*txi + & |
798 |
+ |
a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
799 |
+ |
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
800 |
+ |
a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
801 |
+ |
|
802 |
+ |
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
803 |
+ |
a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
804 |
+ |
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
805 |
+ |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
806 |
+ |
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
807 |
+ |
a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
808 |
+ |
#else |
809 |
+ |
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
810 |
+ |
t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
811 |
+ |
t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
812 |
+ |
|
813 |
+ |
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
814 |
+ |
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
815 |
+ |
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
816 |
+ |
#endif |
817 |
+ |
! Now, on to the forces: |
818 |
+ |
|
819 |
+ |
! first rotate the i terms back into the lab frame: |
820 |
+ |
|
821 |
+ |
radcomxi = (v0*s*dwidx)*sw |
822 |
+ |
radcomyi = (v0*s*dwidy)*sw |
823 |
+ |
radcomzi = (v0*s*dwidz)*sw |
824 |
+ |
|
825 |
+ |
radcomxj = (v0*s*dwjdx)*sw |
826 |
+ |
radcomyj = (v0*s*dwjdy)*sw |
827 |
+ |
radcomzj = (v0*s*dwjdz)*sw |
828 |
+ |
|
829 |
+ |
#ifdef IS_MPI |
830 |
+ |
fxii = a_Row(1,atom1)*(radcomxi) + & |
831 |
+ |
a_Row(4,atom1)*(radcomyi) + & |
832 |
+ |
a_Row(7,atom1)*(radcomzi) |
833 |
+ |
fyii = a_Row(2,atom1)*(radcomxi) + & |
834 |
+ |
a_Row(5,atom1)*(radcomyi) + & |
835 |
+ |
a_Row(8,atom1)*(radcomzi) |
836 |
+ |
fzii = a_Row(3,atom1)*(radcomxi) + & |
837 |
+ |
a_Row(6,atom1)*(radcomyi) + & |
838 |
+ |
a_Row(9,atom1)*(radcomzi) |
839 |
+ |
|
840 |
+ |
fxjj = a_Col(1,atom2)*(radcomxj) + & |
841 |
+ |
a_Col(4,atom2)*(radcomyj) + & |
842 |
+ |
a_Col(7,atom2)*(radcomzj) |
843 |
+ |
fyjj = a_Col(2,atom2)*(radcomxj) + & |
844 |
+ |
a_Col(5,atom2)*(radcomyj) + & |
845 |
+ |
a_Col(8,atom2)*(radcomzj) |
846 |
+ |
fzjj = a_Col(3,atom2)*(radcomxj)+ & |
847 |
+ |
a_Col(6,atom2)*(radcomyj) + & |
848 |
+ |
a_Col(9,atom2)*(radcomzj) |
849 |
+ |
#else |
850 |
+ |
fxii = a(1,atom1)*(radcomxi) + & |
851 |
+ |
a(4,atom1)*(radcomyi) + & |
852 |
+ |
a(7,atom1)*(radcomzi) |
853 |
+ |
fyii = a(2,atom1)*(radcomxi) + & |
854 |
+ |
a(5,atom1)*(radcomyi) + & |
855 |
+ |
a(8,atom1)*(radcomzi) |
856 |
+ |
fzii = a(3,atom1)*(radcomxi) + & |
857 |
+ |
a(6,atom1)*(radcomyi) + & |
858 |
+ |
a(9,atom1)*(radcomzi) |
859 |
+ |
|
860 |
+ |
fxjj = a(1,atom2)*(radcomxj) + & |
861 |
+ |
a(4,atom2)*(radcomyj) + & |
862 |
+ |
a(7,atom2)*(radcomzj) |
863 |
+ |
fyjj = a(2,atom2)*(radcomxj) + & |
864 |
+ |
a(5,atom2)*(radcomyj) + & |
865 |
+ |
a(8,atom2)*(radcomzj) |
866 |
+ |
fzjj = a(3,atom2)*(radcomxj)+ & |
867 |
+ |
a(6,atom2)*(radcomyj) + & |
868 |
+ |
a(9,atom2)*(radcomzj) |
869 |
+ |
#endif |
870 |
+ |
|
871 |
+ |
fxij = -fxii |
872 |
+ |
fyij = -fyii |
873 |
+ |
fzij = -fzii |
874 |
+ |
|
875 |
+ |
fxji = -fxjj |
876 |
+ |
fyji = -fyjj |
877 |
+ |
fzji = -fzjj |
878 |
+ |
|
879 |
+ |
! now assemble these with the radial-only terms: |
880 |
+ |
|
881 |
+ |
fxradial = 0.5_dp*(v0*dsdr*w*drdx + fxii + fxji) |
882 |
+ |
fyradial = 0.5_dp*(v0*dsdr*w*drdy + fyii + fyji) |
883 |
+ |
fzradial = 0.5_dp*(v0*dsdr*w*drdz + fzii + fzji) |
884 |
+ |
|
885 |
+ |
#ifdef IS_MPI |
886 |
+ |
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
887 |
+ |
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
888 |
+ |
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
889 |
+ |
|
890 |
+ |
f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
891 |
+ |
f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
892 |
+ |
f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
893 |
+ |
#else |
894 |
+ |
f(1,atom1) = f(1,atom1) + fxradial |
895 |
+ |
f(2,atom1) = f(2,atom1) + fyradial |
896 |
+ |
f(3,atom1) = f(3,atom1) + fzradial |
897 |
+ |
|
898 |
+ |
f(1,atom2) = f(1,atom2) - fxradial |
899 |
+ |
f(2,atom2) = f(2,atom2) - fyradial |
900 |
+ |
f(3,atom2) = f(3,atom2) - fzradial |
901 |
+ |
#endif |
902 |
+ |
|
903 |
+ |
#ifdef IS_MPI |
904 |
+ |
id1 = AtomRowToGlobal(atom1) |
905 |
+ |
id2 = AtomColToGlobal(atom2) |
906 |
+ |
#else |
907 |
+ |
id1 = atom1 |
908 |
+ |
id2 = atom2 |
909 |
+ |
#endif |
910 |
+ |
|
911 |
+ |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
912 |
+ |
|
913 |
+ |
fpair(1) = fpair(1) + fxradial |
914 |
+ |
fpair(2) = fpair(2) + fyradial |
915 |
+ |
fpair(3) = fpair(3) + fzradial |
916 |
+ |
|
917 |
+ |
endif |
918 |
+ |
endif |
919 |
+ |
end subroutine do_sticky_power_pair |
920 |
+ |
|
921 |
|
end module sticky |