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https://github.com/TREX-CoE/Sherman-Morrison.git
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225c841a88
* Started debugging reading from HDF5 formatted datasets. Slater_inv needs to be transposed before sent to Maponi. Algo fails at the last step. Correct Slater and Inverse fail to produce the identity matrix. Suspect that the matMul function is not working correctly eventhough it looks like it does.
60 lines
1.5 KiB
Fortran
60 lines
1.5 KiB
Fortran
program Interface_test
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use Sherman_Morrison
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implicit none
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integer i, j !! Iterators
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integer(c_int) :: Dim, N_updates
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integer(c_int), dimension(:), allocatable :: Updates_index
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real(c_double), dimension(:,:), allocatable :: A, S, Updates
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real(c_double), dimension(:,:), allocatable :: S_inv
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Dim = 3
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N_updates = 3
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allocate(Updates_index(Dim), A(Dim,Dim), S(Dim,Dim), Updates(Dim,Dim), S_inv(Dim,Dim))
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!! Initialize A with M=3 and fill acc. to Eq. (17) from paper
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A(1,1) = 1.0d0
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A(1,2) = 1.0d0
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A(1,3) = -1.0d0
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A(2,1) = 1.0d0
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A(2,2) = 1.0d0
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A(2,3) = 0.0d0
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A(3,1) = -1.0d0
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A(3,2) = 0.0d0
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A(3,3) = -1.0d0
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do i=1,Dim
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do j=1,Dim
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write(*,"(F3.0,3X)", advance="no") A(i,j)
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end do
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write(*,*)
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end do
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write(*,*)
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!! Prepare the diagonal matrix S and the update matrix Updates
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do i=1,Dim
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Updates_index(i) = i
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do j=1,Dim
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if (i == j) then
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S(i,j) = A(i,j)
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S_inv(i,j) = 1.0d0 / S(i,j)
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else
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S(i,j) = 0.0d0
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S_inv(i,j) = 0.0d0
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end if
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Updates(i,j) = A(i,j) - S(i,j)
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end do
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end do
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call MaponiA3(S_inv, Dim, N_updates, Updates, Updates_index)
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do i=1,Dim
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do j=1,Dim
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write(*,"(F3.0,3X)", advance="no") S_inv(i,j)
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end do
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write(*,*)
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end do
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deallocate(Updates_index, A, S, Updates, S_inv)
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end program
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