48c27eb47e
that is smaller than the size of the Slater-matrix * Removed the Slater-matrix as an argument, since it is not used in the algo. * Added a manual 4x4 example to debug MaponiA3 to work with a number of updates that is smaller than the size of the Slater-matrix * Added a new Octave script to quickly check if the computes inverse is correct.
1.4 KiB
program Interface_test use Sherman_Morrison, only : MaponiA3 use, intrinsic :: iso_c_binding, only : c_int, c_double implicit none
integer i, j !! Iterators integer(c_int) :: Dim, N_updates integer(c_int), dimension(:), allocatable :: Updates_index real(c_double), dimension(:,:), allocatable :: A, S, Updates real(c_double), dimension(:,:), allocatable :: S_inv
Dim = 3 N_updates = 3 allocate(Updates_index(Dim), A(Dim,Dim), S(Dim,Dim), Updates(Dim,Dim), S_inv(Dim,Dim))
!! Initialize A with M=3 and fill acc. to Eq. (17) from paper A(1,1) = 1.0d0 A(1,2) = 1.0d0 A(1,3) = -1.0d0 A(2,1) = 1.0d0 A(2,2) = 1.0d0 A(2,3) = 0.0d0 A(3,1) = -1.0d0 A(3,2) = 0.0d0 A(3,3) = -1.0d0
!! Prepare the diagonal matrix S and the update matrix Updates do i=1,Dim Updates_index(i) = i do j=1,Dim if (i == j) then S(i,j) = A(i,j) S_inv(i,j) = 1.0d0 / S(i,j) else S(i,j) = 0.0d0 S_inv(i,j) = 0.0d0 end if Updates(i,j) = A(i,j) - S(i,j) end do end do
call MaponiA3(S_inv, Dim, N_updates, Updates, Updates_index)
do i=1,Dim do j=1,Dim write(*,"(F3.0,3X)", advance="no") S_inv(i,j) end do write(,) end do
deallocate(Updates_index, A, S, Updates, S_inv) end program