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gezelter |
1930 |
!! |
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!! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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!! |
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!! The University of Notre Dame grants you ("Licensee") a |
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!! non-exclusive, royalty free, license to use, modify and |
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!! redistribute this software in source and binary code form, provided |
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!! that the following conditions are met: |
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!! |
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!! 1. Acknowledgement of the program authors must be made in any |
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!! publication of scientific results based in part on use of the |
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!! program. An acceptable form of acknowledgement is citation of |
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!! the article in which the program was described (Matthew |
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!! A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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!! J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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!! Parallel Simulation Engine for Molecular Dynamics," |
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!! J. Comput. Chem. 26, pp. 252-271 (2005)) |
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!! |
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!! 2. Redistributions of source code must retain the above copyright |
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!! notice, this list of conditions and the following disclaimer. |
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!! |
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!! 3. Redistributions in binary form must reproduce the above copyright |
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!! notice, this list of conditions and the following disclaimer in the |
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!! documentation and/or other materials provided with the |
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!! distribution. |
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!! |
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!! This software is provided "AS IS," without a warranty of any |
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!! kind. All express or implied conditions, representations and |
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!! warranties, including any implied warranty of merchantability, |
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!! fitness for a particular purpose or non-infringement, are hereby |
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!! excluded. The University of Notre Dame and its licensors shall not |
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!! be liable for any damages suffered by licensee as a result of |
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!! using, modifying or distributing the software or its |
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!! derivatives. In no event will the University of Notre Dame or its |
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!! licensors be liable for any lost revenue, profit or data, or for |
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!! direct, indirect, special, consequential, incidental or punitive |
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!! damages, however caused and regardless of the theory of liability, |
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!! arising out of the use of or inability to use software, even if the |
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!! University of Notre Dame has been advised of the possibility of |
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!! such damages. |
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!! |
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gezelter |
1608 |
module switcheroo |
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use definitions |
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chrisfen |
2715 |
use interpolation |
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gezelter |
1608 |
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implicit none |
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PRIVATE |
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#define __FORTRAN90 |
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#include "UseTheForce/fSwitchingFunction.h" |
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chrisfen |
2424 |
#include "UseTheForce/DarkSide/fSwitchingFunctionType.h" |
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gezelter |
1608 |
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real ( kind = dp ), dimension(NSWITCHTYPES) :: rin |
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real ( kind = dp ), dimension(NSWITCHTYPES) :: rout |
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real ( kind = dp ), dimension(NSWITCHTYPES) :: rin2 |
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real ( kind = dp ), dimension(NSWITCHTYPES) :: rout2 |
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chrisfen |
2424 |
real ( kind = dp ), save :: c0, c1, c2, c3, c4, c5 |
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gezelter |
1608 |
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logical, dimension(NSWITCHTYPES) :: isOK |
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chrisfen |
2424 |
logical, save :: haveFunctionType = .false. |
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chrisfen |
2715 |
logical, save :: haveSqrtSpline = .false. |
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logical, save :: useSpline = .true. |
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chrisfen |
2424 |
integer, save :: functionType = CUBIC |
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gezelter |
1608 |
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gezelter |
2717 |
! spline structure |
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type(cubicSpline), save :: splineSqrt |
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gezelter |
1608 |
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public::set_switch |
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chrisfen |
2424 |
public::set_function_type |
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gezelter |
1608 |
public::get_switch |
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contains |
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gezelter |
2717 |
subroutine setupSqrtSpline(rmin, rmax, np) |
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real( kind = dp ), intent(in) :: rmin, rmax |
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integer, intent(in) :: np |
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real( kind = dp ) :: rvals(np), yvals(np) |
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real( kind = dp ) :: dr, r |
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real( kind = dp ) :: yprime1, yprimen |
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integer :: i |
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dr = (rmax-rmin) / float(np-1) |
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do i = 1, np |
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r = rmin + float(i-1)*dr |
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rvals(i) = r |
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yvals(i) = dsqrt(r) |
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enddo |
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yprime1 = 1.0d0 / ( 2.0d0 * dsqrt( rmin ) ) |
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yprimeN = 1.0d0 / ( 2.0d0 * dsqrt( rmax ) ) |
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call newSpline(splineSqrt, rvals, yvals, yprime1, yprimen, .true.) |
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return |
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end subroutine setupSqrtSpline |
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gezelter |
1608 |
subroutine set_switch(SwitchType, rinner, router) |
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real ( kind = dp ), intent(in):: rinner, router |
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integer, intent(in) :: SwitchType |
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chrisfen |
2715 |
integer :: i |
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gezelter |
1608 |
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if (SwitchType .gt. NSWITCHTYPES) then |
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write(default_error, *) & |
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'set_switch: not that many switch types! ' |
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return |
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endif |
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isOK(SwitchType) = .false. |
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if (router .lt. rinner) then |
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write(default_error, *) & |
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'set_switch: router is less than rinner ' |
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return |
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endif |
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if ((router .lt. 0.0d0) .or. (rinner .lt. 0.0d0)) then |
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write(default_error, *) & |
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'set_switch: one of the switches is negative!' |
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return |
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endif |
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gezelter |
2204 |
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gezelter |
1608 |
rin(SwitchType) = rinner |
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rout(SwitchType) = router |
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rin2(SwitchType) = rinner * rinner |
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rout2(SwitchType) = router * router |
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isOK(SwitchType) = .true. |
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chrisfen |
2715 |
if (.not.haveSqrtSpline) then |
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! fill arrays for building the spline |
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gezelter |
2717 |
call setupSqrtSpline(1.0d0, rout2(switchType), SPLINE_SEGMENTS) |
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haveSqrtSpline = .true. |
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chrisfen |
2715 |
endif |
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gezelter |
1608 |
end subroutine set_switch |
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chrisfen |
2424 |
subroutine set_function_type(functionForm) |
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integer, intent(in) :: functionForm |
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functionType = functionForm |
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if (functionType .eq. FIFTH_ORDER_POLY) then |
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c0 = 1.0d0 |
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c1 = 0.0d0 |
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c2 = 0.0d0 |
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c3 = -10.0d0 |
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c4 = 15.0d0 |
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c5 = -6.0d0 |
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endif |
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end subroutine set_function_type |
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gezelter |
1608 |
subroutine get_switch(r2, sw, dswdr, r, SwitchType, in_switching_region) |
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real( kind = dp ), intent(in) :: r2 |
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real( kind = dp ), intent(inout) :: sw, dswdr, r |
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gezelter |
2717 |
real( kind = dp ) :: ron, roff, a, b, c, d, dx |
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chrisfen |
2424 |
real( kind = dp ) :: rval, rval2, rval3, rval4, rval5 |
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real( kind = dp ) :: rvaldi, rvaldi2, rvaldi3, rvaldi4, rvaldi5 |
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gezelter |
1608 |
integer, intent(in) :: SwitchType |
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logical, intent(inout) :: in_switching_region |
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gezelter |
2717 |
integer :: j |
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gezelter |
1608 |
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sw = 0.0d0 |
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dswdr = 0.0d0 |
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in_switching_region = .false. |
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if (.not.isOK(SwitchType)) then |
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write(default_error, *) & |
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'get_switch: this switching function has not been set up!' |
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return |
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endif |
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if (r2.lt.rout2(SwitchType)) then |
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if (r2.lt.rin2(SwitchType)) then |
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gezelter |
2204 |
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gezelter |
1608 |
sw = 1.0d0 |
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dswdr = 0.0d0 |
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return |
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gezelter |
2204 |
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gezelter |
1608 |
else |
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chrisfen |
2715 |
if (useSpline) then |
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gezelter |
2717 |
j = MAX(1, MIN(splineSqrt%np, idint((r2-splineSqrt%x(1)) * splineSqrt%dx_i) + 1)) |
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dx = r2 - splineSqrt%x(j) |
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a = splineSqrt%c(1,j) |
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b = splineSqrt%c(2,j) |
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c = splineSqrt%c(3,j) |
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d = splineSqrt%c(4,j) |
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r = c + dx * d |
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r = b + dx * r |
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r = a + dx * r |
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chrisfen |
2715 |
else |
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r = dsqrt(r2) |
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endif |
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gezelter |
2204 |
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gezelter |
1608 |
ron = rin(SwitchType) |
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roff = rout(SwitchType) |
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gezelter |
2204 |
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chrisfen |
2424 |
if (functionType .eq. FIFTH_ORDER_POLY) then |
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rval = ( r - ron ) |
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rval2 = rval*rval |
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rval3 = rval2*rval |
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rval4 = rval2*rval2 |
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rval5 = rval3*rval2 |
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rvaldi = 1.0d0/( roff - ron ) |
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rvaldi2 = rvaldi*rvaldi |
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rvaldi3 = rvaldi2*rvaldi |
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rvaldi4 = rvaldi2*rvaldi2 |
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rvaldi5 = rvaldi3*rvaldi2 |
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sw = c0 + c1*rval*rvaldi + c2*rval2*rvaldi2 + c3*rval3*rvaldi3 & |
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+ c4*rval4*rvaldi4 + c5*rval5*rvaldi5 |
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dswdr = c1*rvaldi + 2.0d0*c2*rval*rvaldi2 & |
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+ 3.0d0*c3*rval2*rvaldi3 + 4.0d0*c4*rval3*rvaldi4 & |
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+ 5.0d0*c5*rval4*rvaldi5 |
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gezelter |
2204 |
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chrisfen |
2424 |
else |
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sw = (roff + 2.0d0*r - 3.0d0*ron)*(roff-r)**2/ ((roff-ron)**3) |
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dswdr = 6.0d0*(r*r - r*ron - r*roff +roff*ron)/((roff-ron)**3) |
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endif |
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gezelter |
1608 |
in_switching_region = .true. |
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return |
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endif |
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else |
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return |
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gezelter |
2204 |
endif |
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gezelter |
1608 |
end subroutine get_switch |
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chrisfen |
2424 |
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gezelter |
1608 |
end module switcheroo |
