program QMCChem_dataset_test use Sherman_Morrison, only : MaponiA3 use, intrinsic :: iso_c_binding, only : c_int, c_double implicit none integer :: i, j !! Iterators integer :: cycle_id, dim, n_updates integer(c_int), dimension(:), allocatable :: Updates_index real(c_double), dimension(:,:), allocatable :: S, S_inv, Updates character (len = 32) :: ignore !! Start of reading the dataset from file open(unit = 1000, file = "test.dataset.dat") read(1000,*) read(1000,*) ignore, cycle_id read(1000,*) ignore, dim read(1000,*) ignore,n_updates allocate(Updates_index(n_updates), S(dim,dim), & S_inv(dim,dim), Updates(dim,n_updates)) !! Read S and S_inv read(1000,*) do i=1,dim do j=1,dim read(1000,*) ignore, ignore, S(i,j), S_inv(i,j) end do end do !! Read the updates Updates and Updates_index do j=1,n_updates read(1000,*) ignore, Updates_index(j) do i=1,dim read(1000,*) ignore, Updates(i,j) end do end do read(1000,*) ignore close(1000) !! End of reading the dataset from file !! Send S, S_inv and Updates to MaponiA3 algo ! !! Test if computed S_inv is indeed the inverse of S deallocate(S, S_inv, Updates, Updates_index) end program