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!! @author Matthew Meineke |
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!! @author Christopher Fennel |
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!! @author J. Daniel Gezelter |
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!! @version $Id: calc_sticky_pair.F90,v 1.10 2003-07-15 17:10:50 gezelter Exp $, $Date: 2003-07-15 17:10:50 $, $Name: not supported by cvs2svn $, $Revision: 1.10 $ |
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!! @version $Id: calc_sticky_pair.F90,v 1.19 2004-05-24 21:03:25 gezelter Exp $, $Date: 2004-05-24 21:03:25 $, $Name: not supported by cvs2svn $, $Revision: 1.19 $ |
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module sticky_pair |
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27 |
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logical, save :: sticky_initialized = .false. |
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real( kind = dp ), save :: SSD_w0 = 0.0_dp |
29 |
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real( kind = dp ), save :: SSD_v0 = 0.0_dp |
30 |
+ |
real( kind = dp ), save :: SSD_v0p = 0.0_dp |
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real( kind = dp ), save :: SSD_rl = 0.0_dp |
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real( kind = dp ), save :: SSD_ru = 0.0_dp |
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+ |
real( kind = dp ), save :: SSD_rlp = 0.0_dp |
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real( kind = dp ), save :: SSD_rup = 0.0_dp |
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real( kind = dp ), save :: SSD_rbig = 0.0_dp |
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public :: check_sticky_FF |
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public :: set_sticky_params |
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return |
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end subroutine check_sticky_FF |
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50 |
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subroutine set_sticky_params(sticky_w0, sticky_v0) |
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real( kind = dp ), intent(in) :: sticky_w0, sticky_v0 |
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subroutine set_sticky_params(sticky_w0, sticky_v0, sticky_v0p, & |
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sticky_rl, sticky_ru, sticky_rlp, sticky_rup) |
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|
53 |
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real( kind = dp ), intent(in) :: sticky_w0, sticky_v0, sticky_v0p |
54 |
> |
real( kind = dp ), intent(in) :: sticky_rl, sticky_ru |
55 |
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real( kind = dp ), intent(in) :: sticky_rlp, sticky_rup |
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! we could pass all 5 parameters if we felt like it... |
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59 |
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SSD_w0 = sticky_w0 |
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SSD_v0 = sticky_v0 |
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SSD_rl = 2.75_DP |
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< |
SSD_ru = 3.35_DP |
63 |
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SSD_rup = 4.0_DP |
61 |
> |
SSD_v0p = sticky_v0p |
62 |
> |
SSD_rl = sticky_rl |
63 |
> |
SSD_ru = sticky_ru |
64 |
> |
SSD_rlp = sticky_rlp |
65 |
> |
SSD_rup = sticky_rup |
66 |
> |
|
67 |
> |
if (SSD_ru .gt. SSD_rup) then |
68 |
> |
SSD_rbig = SSD_ru |
69 |
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else |
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> |
SSD_rbig = SSD_rup |
71 |
> |
endif |
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sticky_initialized = .true. |
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return |
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end subroutine set_sticky_params |
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subroutine do_sticky_pair(atom1, atom2, d, rij, r2, A, pot, f, t, & |
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do_pot, do_stress) |
79 |
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|
77 |
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subroutine do_sticky_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
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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 |
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!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. |
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!! The Lennard-Jones and dipolar interaction must be handled separately. |
83 |
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83 |
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|
84 |
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!! We assume that the rotation matrices have already been calculated |
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!! and placed in the A array. |
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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 |
92 |
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real (kind=dp) :: pot |
93 |
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real (kind=dp), dimension(9,getNlocal()) :: A |
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real (kind=dp), dimension(3,getNlocal()) :: f |
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real (kind=dp), dimension(3,getNlocal()) :: t |
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logical, intent(in) :: do_pot, do_stress |
92 |
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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 |
95 |
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real (kind=dp), dimension(3,nLocal) :: f |
96 |
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real (kind=dp), dimension(3,nLocal) :: t |
97 |
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logical, intent(in) :: do_pot |
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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) :: 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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if (.not.sticky_initialized) then |
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write(*,*) 'Sticky forces not initialized!' |
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return |
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endif |
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if ( rij .LE. SSD_rup ) then |
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if ( rij .LE. SSD_rbig ) then |
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r3 = r2*rij |
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r5 = r3*r2 |
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wjp = zjf*zjf*zjs*zjs - SSD_w0 |
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wp = wip + wjp |
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vpair = vpair + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp) |
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if (do_pot) then |
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#ifdef IS_MPI |
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pot_row(atom1) = pot_row(atom1) + 0.25d0*SSD_v0*(s*w + sp*wp) |
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pot_col(atom2) = pot_col(atom2) + 0.25d0*SSD_v0*(s*w + sp*wp) |
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pot_row(atom1) = pot_row(atom1) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw |
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pot_col(atom2) = pot_col(atom2) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw |
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#else |
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pot = pot + 0.5d0*SSD_v0*(s*w + sp*wp) |
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pot = pot + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw |
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#endif |
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endif |
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! do the torques first since they are easy: |
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! remember that these are still in the body fixed axes |
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txi = 0.5d0*SSD_v0*(s*dwidux + sp*dwipdux) |
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tyi = 0.5d0*SSD_v0*(s*dwiduy + sp*dwipduy) |
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tzi = 0.5d0*SSD_v0*(s*dwiduz + sp*dwipduz) |
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txi = 0.5d0*(SSD_v0*s*dwidux + SSD_v0p*sp*dwipdux)*sw |
233 |
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tyi = 0.5d0*(SSD_v0*s*dwiduy + SSD_v0p*sp*dwipduy)*sw |
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tzi = 0.5d0*(SSD_v0*s*dwiduz + SSD_v0p*sp*dwipduz)*sw |
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txj = 0.5d0*SSD_v0*(s*dwjdux + sp*dwjpdux) |
237 |
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tyj = 0.5d0*SSD_v0*(s*dwjduy + sp*dwjpduy) |
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tzj = 0.5d0*SSD_v0*(s*dwjduz + sp*dwjpduz) |
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> |
txj = 0.5d0*(SSD_v0*s*dwjdux + SSD_v0p*sp*dwjpdux)*sw |
237 |
> |
tyj = 0.5d0*(SSD_v0*s*dwjduy + SSD_v0p*sp*dwjpduy)*sw |
238 |
> |
tzj = 0.5d0*(SSD_v0*s*dwjduz + SSD_v0p*sp*dwjpduz)*sw |
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! go back to lab frame using transpose of rotation matrix: |
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! first rotate the i terms back into the lab frame: |
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269 |
< |
radcomxi = s*dwidx+sp*dwipdx |
270 |
< |
radcomyi = s*dwidy+sp*dwipdy |
271 |
< |
radcomzi = s*dwidz+sp*dwipdz |
269 |
> |
radcomxi = (SSD_v0*s*dwidx+SSD_v0p*sp*dwipdx)*sw |
270 |
> |
radcomyi = (SSD_v0*s*dwidy+SSD_v0p*sp*dwipdy)*sw |
271 |
> |
radcomzi = (SSD_v0*s*dwidz+SSD_v0p*sp*dwipdz)*sw |
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273 |
< |
radcomxj = s*dwjdx+sp*dwjpdx |
274 |
< |
radcomyj = s*dwjdy+sp*dwjpdy |
275 |
< |
radcomzj = s*dwjdz+sp*dwjpdz |
273 |
> |
radcomxj = (SSD_v0*s*dwjdx+SSD_v0p*sp*dwjpdx)*sw |
274 |
> |
radcomyj = (SSD_v0*s*dwjdy+SSD_v0p*sp*dwjpdy)*sw |
275 |
> |
radcomzj = (SSD_v0*s*dwjdz+SSD_v0p*sp*dwjpdz)*sw |
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#ifdef IS_MPI |
278 |
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fxii = a_Row(1,atom1)*(radcomxi) + & |
326 |
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! now assemble these with the radial-only terms: |
328 |
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329 |
< |
fxradial = 0.5d0*SSD_v0*(dsdr*drdx*w + dspdr*drdx*wp + fxii + fxji) |
330 |
< |
fyradial = 0.5d0*SSD_v0*(dsdr*drdy*w + dspdr*drdy*wp + fyii + fyji) |
331 |
< |
fzradial = 0.5d0*SSD_v0*(dsdr*drdz*w + dspdr*drdz*wp + fzii + fzji) |
329 |
> |
fxradial = 0.5d0*(SSD_v0*dsdr*drdx*w + SSD_v0p*dspdr*drdx*wp + fxii + fxji) |
330 |
> |
fyradial = 0.5d0*(SSD_v0*dsdr*drdy*w + SSD_v0p*dspdr*drdy*wp + fyii + fyji) |
331 |
> |
fzradial = 0.5d0*(SSD_v0*dsdr*drdz*w + SSD_v0p*dspdr*drdz*wp + fzii + fzji) |
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333 |
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#ifdef IS_MPI |
334 |
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f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
348 |
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f(3,atom2) = f(3,atom2) - fzradial |
349 |
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#endif |
350 |
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351 |
< |
if (do_stress) then |
352 |
< |
if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
353 |
< |
|
354 |
< |
! because the d vector is the rj - ri vector, and |
355 |
< |
! because fxradial, fyradial, and fzradial are the |
356 |
< |
! (positive) force on atom i (negative on atom j) we need |
357 |
< |
! a negative sign here: |
358 |
< |
|
359 |
< |
tau_Temp(1) = tau_Temp(1) - d(1) * fxradial |
360 |
< |
tau_Temp(2) = tau_Temp(2) - d(1) * fyradial |
361 |
< |
tau_Temp(3) = tau_Temp(3) - d(1) * fzradial |
362 |
< |
tau_Temp(4) = tau_Temp(4) - d(2) * fxradial |
363 |
< |
tau_Temp(5) = tau_Temp(5) - d(2) * fyradial |
364 |
< |
tau_Temp(6) = tau_Temp(6) - d(2) * fzradial |
347 |
< |
tau_Temp(7) = tau_Temp(7) - d(3) * fxradial |
348 |
< |
tau_Temp(8) = tau_Temp(8) - d(3) * fyradial |
349 |
< |
tau_Temp(9) = tau_Temp(9) - d(3) * fzradial |
350 |
< |
|
351 |
< |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
352 |
< |
endif |
351 |
> |
#ifdef IS_MPI |
352 |
> |
id1 = tagRow(atom1) |
353 |
> |
id2 = tagColumn(atom2) |
354 |
> |
#else |
355 |
> |
id1 = atom1 |
356 |
> |
id2 = atom2 |
357 |
> |
#endif |
358 |
> |
|
359 |
> |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
360 |
> |
|
361 |
> |
fpair(1) = fpair(1) + fxradial |
362 |
> |
fpair(2) = fpair(2) + fyradial |
363 |
> |
fpair(3) = fpair(3) + fzradial |
364 |
> |
|
365 |
|
endif |
366 |
|
endif |
355 |
– |
|
367 |
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end subroutine do_sticky_pair |
368 |
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|
369 |
|
!! calculates the switching functions and their derivatives for a given |
370 |
|
subroutine calc_sw_fnc(r, s, sp, dsdr, dspdr) |
371 |
< |
|
371 |
> |
|
372 |
|
real (kind=dp), intent(in) :: r |
373 |
|
real (kind=dp), intent(inout) :: s, sp, dsdr, dspdr |
374 |
< |
|
374 |
> |
|
375 |
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! distances must be in angstroms |
376 |
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|
377 |
|
if (r.lt.SSD_rl) then |
378 |
|
s = 1.0d0 |
368 |
– |
sp = 1.0d0 |
379 |
|
dsdr = 0.0d0 |
380 |
+ |
elseif (r.gt.SSD_ru) then |
381 |
+ |
s = 0.0d0 |
382 |
+ |
dsdr = 0.0d0 |
383 |
+ |
else |
384 |
+ |
s = ((SSD_ru + 2.0d0*r - 3.0d0*SSD_rl) * (SSD_ru-r)**2) / & |
385 |
+ |
((SSD_ru - SSD_rl)**3) |
386 |
+ |
dsdr = 6.0d0*(r-SSD_ru)*(r-SSD_rl)/((SSD_ru - SSD_rl)**3) |
387 |
+ |
endif |
388 |
+ |
|
389 |
+ |
if (r.lt.SSD_rlp) then |
390 |
+ |
sp = 1.0d0 |
391 |
|
dspdr = 0.0d0 |
392 |
|
elseif (r.gt.SSD_rup) then |
372 |
– |
s = 0.0d0 |
393 |
|
sp = 0.0d0 |
374 |
– |
dsdr = 0.0d0 |
394 |
|
dspdr = 0.0d0 |
395 |
|
else |
396 |
< |
sp = ((SSD_rup + 2.0d0*r - 3.0d0*SSD_rl) * (SSD_rup-r)**2) / & |
397 |
< |
((SSD_rup - SSD_rl)**3) |
398 |
< |
dspdr = 6.0d0*(r-SSD_rup)*(r-SSD_rl)/((SSD_rup - SSD_rl)**3) |
380 |
< |
|
381 |
< |
if (r.gt.SSD_ru) then |
382 |
< |
s = 0.0d0 |
383 |
< |
dsdr = 0.0d0 |
384 |
< |
else |
385 |
< |
s = ((SSD_ru + 2.0d0*r - 3.0d0*SSD_rl) * (SSD_ru-r)**2) / & |
386 |
< |
((SSD_ru - SSD_rl)**3) |
387 |
< |
dsdr = 6.0d0*(r-SSD_ru)*(r-SSD_rl)/((SSD_ru - SSD_rl)**3) |
388 |
< |
endif |
396 |
> |
sp = ((SSD_rup + 2.0d0*r - 3.0d0*SSD_rlp) * (SSD_rup-r)**2) / & |
397 |
> |
((SSD_rup - SSD_rlp)**3) |
398 |
> |
dspdr = 6.0d0*(r-SSD_rup)*(r-SSD_rlp)/((SSD_rup - SSD_rlp)**3) |
399 |
|
endif |
400 |
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|
401 |
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return |