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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 |
| 10 |
< |
!! publication of scientific results based in part on use of the |
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< |
!! program. An acceptable form of acknowledgement is citation of |
| 12 |
< |
!! 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)) |
| 17 |
< |
!! |
| 18 |
< |
!! 2. Redistributions of source code must retain the above copyright |
| 9 |
> |
!! 1. Redistributions of source code must retain the above copyright |
| 10 |
|
!! notice, this list of conditions and the following disclaimer. |
| 11 |
|
!! |
| 12 |
< |
!! 3. Redistributions in binary form must reproduce the above copyright |
| 12 |
> |
!! 2. Redistributions in binary form must reproduce the above copyright |
| 13 |
|
!! notice, this list of conditions and the following disclaimer in the |
| 14 |
|
!! documentation and/or other materials provided with the |
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!! distribution. |
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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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+ |
!! SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
| 33 |
+ |
!! research, please cite the appropriate papers when you publish your |
| 34 |
+ |
!! work. Good starting points are: |
| 35 |
+ |
!! |
| 36 |
+ |
!! [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
+ |
!! [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
+ |
!! [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
+ |
!! [4] Vardeman & Gezelter, in progress (2009). |
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|
!! |
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+ |
!! |
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|
!! interpolation.F90 |
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!! |
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!! Created by Charles F. Vardeman II on 03 Apr 2006. |
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!! PURPOSE: Generic Spline interpolation routines. |
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!! |
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!! @author Charles F. Vardeman II |
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!! @version $Id: interpolation.F90,v 1.7 2006-04-20 18:24:24 gezelter Exp $ |
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> |
!! @version $Id: interpolation.F90,v 1.10 2009-11-25 20:02:05 gezelter Exp $ |
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|
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|
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module interpolation |
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cs%b(n) = cs%b(n-1) + h(n-1) * (2.0_dp*cs%c(n-1) + h(n-1)*3.0_dp*cs%d(n-1)) |
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|
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if (isUniform) then |
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< |
cs%dx_i = 1.0d0 / (x(2) - x(1)) |
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> |
cs%dx_i = 1.0_dp / (x(2) - x(1)) |
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endif |
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|
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return |
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|
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type(cubicSpline) :: this |
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|
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< |
if(associated(this%x)) then |
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< |
deallocate(this%x) |
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< |
this%x => null() |
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> |
if(associated(this%d)) then |
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> |
deallocate(this%d) |
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> |
this%d => null() |
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end if |
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if(associated(this%c)) then |
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deallocate(this%c) |
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this%c => null() |
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end if |
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+ |
if(associated(this%b)) then |
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+ |
deallocate(this%b) |
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+ |
this%b => null() |
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+ |
end if |
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+ |
if(associated(this%y)) then |
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+ |
deallocate(this%y) |
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+ |
this%y => null() |
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+ |
end if |
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+ |
if(associated(this%x)) then |
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+ |
deallocate(this%x) |
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+ |
this%x => null() |
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+ |
end if |
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|
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this%n = 0 |
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|
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! Find the interval J = [ cs%x(J), cs%x(J+1) ] that contains |
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! or is nearest to xval. |
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|
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< |
j = MAX(1, MIN(cs%n-1, idint((xval-cs%x(1)) * cs%dx_i) + 1)) |
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> |
j = MAX(1, MIN(cs%n-1, int((xval-cs%x(1)) * cs%dx_i) + 1)) |
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|
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dx = xval - cs%x(j) |
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yval = cs%y(j) + dx*(cs%b(j) + dx*(cs%c(j) + dx*cs%d(j))) |
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! or is nearest to xval. |
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|
|
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|
|
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< |
j = MAX(1, MIN(cs%n-1, idint((xval-cs%x(1)) * cs%dx_i) + 1)) |
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> |
j = MAX(1, MIN(cs%n-1, int((xval-cs%x(1)) * cs%dx_i) + 1)) |
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|
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dx = xval - cs%x(j) |
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yval = cs%y(j) + dx*(cs%b(j) + dx*(cs%c(j) + dx*cs%d(j))) |
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|
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< |
dydx = cs%b(j) + dx*(2.0d0 * cs%c(j) + 3.0d0 * dx * cs%d(j)) |
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> |
dydx = cs%b(j) + dx*(2.0_dp * cs%c(j) + 3.0_dp * dx * cs%d(j)) |
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|
|
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|
return |
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|
end subroutine lookupUniformSpline1d |
