forked from lijiext/lammps
187 lines
10 KiB
Fortran
187 lines
10 KiB
Fortran
! ------------ ----------------------------------------------------------
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! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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! http://lammps.sandia.gov, Sandia National Laboratories
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! Steve Plimpton, sjplimp@sandia.gov
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!
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! Copyright (2003) Sandia Corporation. Under the terms of Contract
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! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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! certain rights in this software. This software is distributed under
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! the GNU General Public License.
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!
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! See the README file in the top-level LAMMPS directory.
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!
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! Contributing author: Alexey N. Volkov, UA, avolkov1@ua.edu
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!-------------------------------------------------------------------------
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module Spline2 !************************************************************************************
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!
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! Two-dimensional cubic spline function.
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!
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!---------------------------------------------------------------------------------------------------
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!
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! Intel Fortran
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!
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! Alexey N. Volkov, University of Alabama, avolkov1@ua.edu, Version 09.01, 2017
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!
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!***************************************************************************************************
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use Spline1
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use iso_c_binding, only : c_int, c_double, c_char
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implicit none
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contains !******************************************************************************************
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subroutine CreateSpline2 ( CL, CD, CR, CU, N1, N2, N, P1, P2, F, Fxx, Fyy, Fxxyy, FF, MM, DD, K0, K1, K2 )
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integer(c_int), intent(in) :: CL, CD, CR, CU, N1, N2, N
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real(c_double), dimension(0:N1-1), intent(in) :: P1
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real(c_double), dimension(0:N2-1), intent(in) :: P2
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real(c_double), dimension(0:N1-1,0:N2-1), intent(inout) :: F, Fxx, Fyy, Fxxyy
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real(c_double), dimension(0:N-1), intent(inout) :: FF, MM, DD, K0, K1, K2
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integer(c_int) :: II
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!-------------------------------------------------------------------------------------------
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do II = 0, N2 - 1
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FF(0:N1-1) = F(0:N1-1,II)
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MM(0) = Fxx(0,II)
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MM(N1-1) = Fxx(N1-1,II)
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call CreateSpline1 ( CL, CR, N1, P1, FF, MM, DD, K0, K1, K2 )
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Fxx(0:N1-1,II) = MM(0:N1-1)
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end do
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do II = 0, N1 - 1
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MM(0) = Fyy(II,0)
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MM(N-1) = Fyy(II,N2-1)
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FF(0:N2-1) = F(II,0:N2-1)
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call CreateSpline1 ( CD, CU, N2, P2, FF, MM, DD, K0, K1, K2 )
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Fyy(II,0:N2-1) = MM(0:N2-1)
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end do
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FF(0:N1-1) = Fyy(0:N1-1,0 )
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call CreateSpline1 ( 3, 3, N1, P1, FF, MM, DD, K0, K1, K2 )
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Fxxyy(0:N1-1,0) = MM(0:N1-1)
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FF(0:N1-1) = Fyy(0:N1-1,N2-1 )
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call CreateSpline1 ( 3, 3, N1, P1, FF, MM, DD, K0, K1, k2 )
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Fxxyy(0:N1-1,N2-1) = MM(0:N1-1)
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do II = 1, N1 - 2
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MM(0) = Fxxyy(II,0)
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MM(N-1) = Fxxyy(II,N2-1)
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FF(0:N2-1) = Fxx(II,0:N2-1)
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call CreateSpline1 ( 2 , 2, N2, P2, FF, MM, DD, K0, K1, K2 )
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Fxxyy(II,0:N2-1) = MM(0:N2-1)
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end do
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end subroutine CreateSpline2 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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subroutine CreateSpline2Ext ( CL, CD, CR, CU, N1, N1A, N2, N2A, N, P1, P2, F, Fxx, Fyy, Fxxyy, FF, MM, DD, K0, K1, K2 )
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integer(c_int), intent(in) :: CL, CD, CR, CU, N1, N1A, N2, N2A, N
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real(c_double), dimension(0:N1-1), intent(in) :: P1
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real(c_double), dimension(0:N2-1), intent(in) :: P2
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real(c_double), dimension(0:N1-1,0:N2-1), intent(inout) :: F, Fxx, Fyy, Fxxyy
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real(c_double), dimension(0:N-1), intent(inout) :: FF, MM, DD, K0, K1, K2
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integer(c_int) :: II
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!-------------------------------------------------------------------------------------------
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Fxx = 0.0d+00
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Fyy = 0.0d+00
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Fxxyy = 0.0d+00
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do II = 0, N2A
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FF(0:N1-1) = F(0:N1-1,II)
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MM(0) = Fxx(0,II)
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MM(N1-1) = Fxx(N1-1,II)
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call CreateSpline1 ( CL, CR, N1, P1, FF, MM, DD, K0, K1, K2 )
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Fxx(0:N1-1,II) = MM(0:N1-1)
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end do
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do II = N2A + 1, N2 - 1
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FF(0:N1-N1A-1) = F(N1A:N1-1,II)
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MM(0) = Fxx(N1A,II)
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MM(N1-N1A-1) = Fxx(N1-1,II)
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call CreateSpline1 ( CL, CR, N1 - N1A, P1, FF, MM, DD, K0, K1, K2 )
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Fxx(N1A:N1-1,II) = MM(0:N1-N1A-1)
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end do
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do II = 0, N1A - 1
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MM(0) = Fyy(II,0)
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MM(N2A) = Fyy(II,N2A)
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FF(0:N2A) = F(II,0:N2A)
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call CreateSpline1 ( CD, CU, N2A + 1, P2, FF, MM, DD, K0, K1, K2 )
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Fyy(II,0:N2A) = MM(0:N2A)
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end do
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do II = N1A, N1 - 1
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MM(0) = Fyy(II,0)
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MM(N-1) = Fyy(II,N2-1)
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FF(0:N2-1) = F(II,0:N2-1)
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call CreateSpline1 ( CD, CU, N2, P2, FF, MM, DD, K0, K1, K2 )
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Fyy(II,0:N2-1) = MM(0:N2-1)
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end do
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FF(0:N1-1) = Fyy(0:N1-1,0)
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call CreateSpline1 ( 3, 3, N1, P1, FF, MM, DD, K0, K1, K2 )
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Fxxyy(0:N1-1,0) = MM(0:N1-1)
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FF(0:N1A) = Fyy(0:N1A,N2A)
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call CreateSpline1 ( 3, 3, N1A + 1, P1, FF, MM, DD, K0, K1, K2 )
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Fxxyy(0:N1A,N2A) = MM(0:N1A)
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FF(0:N1-N1A-1) = Fyy(N1A:N1-1,N2-1 )
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call CreateSpline1 ( 3, 3, N1-N1A, P1, FF, MM, DD, K0, K1, K2 )
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Fxxyy(N1A:N1-1,N2-1) = MM(0:N1-N1A-1)
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do II = 1, N1A
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MM(0) = Fxxyy(II,0)
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MM(N2A) = Fxxyy(II,N2A)
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FF(0:N2A) = Fxx(II,0:N2A)
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call CreateSpline1 ( 2 , 2, N2A + 1, P2, FF, MM, DD, K0, K1, K2 )
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Fxxyy(II,0:N2A) = MM(0:N2A)
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end do
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do II = N1A + 1, N1 - 2
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MM(0) = Fxxyy(II,0)
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MM(N-1) = Fxxyy(II,N2-1)
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FF(0:N2-1) = Fxx(II,0:N2-1)
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call CreateSpline1 ( 2 , 2, N2, P2, FF, MM, DD, K0, K1, K2 )
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Fxxyy(II,0:N2-1) = MM(0:N2-1)
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end do
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end subroutine CreateSpline2Ext !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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real(c_double) function CalcSpline2_0 ( i, j, X, Y, N1, N2, P1, P2, F, Fxx, Fyy, Fxxyy ) !!!
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integer(c_int), intent(in) :: i, j, N1, N2
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real(c_double), intent(in) :: X, Y
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real(c_double), dimension(0:N1-1), intent(in) :: P1
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real(c_double), dimension(0:N2-1), intent(in) :: P2
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real(c_double), dimension(0:N1-1,0:N2-1), intent(inout) :: F, Fxx, Fyy, Fxxyy
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integer(c_int) :: i1, j1
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real(c_double) :: T, Gy_0, Gy_1, Gxxy_0, Gxxy_1
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!-------------------------------------------------------------------------------------------
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i1 = i - 1
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j1 = j - 1
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T = P2(j) - P2(j1)
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Gy_0 = ValueSpline1_0 ( Y, P2(j), P2(j1), F(i,j), F(i,j1), Fyy(i,j), Fyy(i,j1), T )
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Gy_1 = ValueSpline1_0 ( Y, P2(j), P2(j1), F(i1,j), F(i1,j1), Fyy(i1,j), Fyy(i1,j1), T )
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Gxxy_0 = ValueSpline1_0 ( Y, P2(j), P2(j1), Fxx(i,j), Fxx(i,j1), Fxxyy(i,j), Fxxyy(i,j1), T )
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Gxxy_1 = ValueSpline1_0 ( Y, P2(j), P2(j1), Fxx(i1,j), Fxx(i1,j1), Fxxyy(i1,j), Fxxyy(i1,j1), T )
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CalcSpline2_0 = ValueSpline1_0 ( X, P1(i), P1(i1), Gy_0, Gy_1,Gxxy_0, Gxxy_1, P1(i) - P1(i1) )
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end function CalcSpline2_0 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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subroutine CalcSpline2_1 ( S, Sx1, Sy1, i, j, X, Y, N1, N2, P1, P2, F, Fxx, Fyy, Fxxyy ) !!!
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real(c_double), intent(out) :: S, Sx1, Sy1
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integer(c_int), intent(in) :: i, j, N1, N2
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real(c_double), intent(in) :: X, Y
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real(c_double), dimension(0:N1-1), intent(in) :: P1
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real(c_double), dimension(0:N2-1), intent(in) :: P2
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real(c_double), dimension(0:N1-1,0:N2-1), intent(inout) :: F, Fxx, Fyy, Fxxyy
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integer(c_int) :: i1, j1
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real(c_double) :: T, Gy_0, Gy_1, Gxxy_0, Gxxy_1
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real(c_double) :: Gyy_0, Gyy_1, Gxxyy_0, Gxxyy_1
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!-------------------------------------------------------------------------------------------
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i1 = i - 1
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j1 = j - 1
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T = P2(j) - P2(j1)
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call ValueSpline1_1 ( Gy_0, Gyy_0, Y, P2(j), P2(j1), F(i,j), F(i,j1), Fyy(i,j), Fyy(i,j1), T )
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call ValueSpline1_1 ( Gy_1, Gyy_1, Y, P2(j), P2(j1), F(i1,j), F(i1,j1), Fyy(i1,j), Fyy(i1,j1), T )
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call ValueSpline1_1 ( Gxxy_0, Gxxyy_0, Y, P2(j), P2(j1), Fxx(i,j), Fxx(i,j1), Fxxyy(i,j), Fxxyy(i,j1), T )
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call ValueSpline1_1 ( Gxxy_1, Gxxyy_1, Y, P2(j), P2(j1), Fxx(i1,j), Fxx(i1,j1), Fxxyy(i1,j), Fxxyy(i1,j1), T )
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call ValueSpline1_1 ( S, Sx1, X, P1(i), P1(i1), Gy_0, Gy_1,Gxxy_0, Gxxy_1, P1(i) - P1(i1) )
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Sy1 = ValueSpline1_0 ( X, P1(i), P1(i1), Gyy_0, Gyy_1,Gxxyy_0, Gxxyy_1, P1(i) - P1(i1) )
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end subroutine CalcSpline2_1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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end module Spline2 !********************************************************************************
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