Sherman-Morrison/tests/QMCChem_dataset_test.f90

program QMCChem_dataset_test
    use Sherman_Morrison
    use Helpers
    implicit none

    integer :: i, j, col !! Iterators
    integer :: cycle_id, dim, n_updates
    integer(c_int), dimension(:), allocatable :: Updates_index
    real(c_double), dimension(:,:), allocatable :: Updates, U
    real(c_double), dimension(:,:), allocatable :: S, S_inv, S_inv_t

    call Read_dataset("update_cycle_13.dat", &
                       cycle_id, &
                       dim, &
                       n_updates, &
                       S, &
                       S_inv, &
                       Updates_index, &
                       Updates)
    allocate(S_inv_t(dim,dim), U(dim,n_updates))

    !! Write current S and S_inv to file for check in Octave
    open(unit = 2000, file = "Slater_old.dat")
    open(unit = 3000, file = "Slater_old_inv.dat")
    do i=1,dim
        do j=1,dim
            write(2000,"(E23.15, 1X)", advance="no") S(i,j)
            write(3000,"(E23.15, 1X)", advance="no") S_inv(i,j)
        end do
        write(2000,*)
        write(3000,*)
    end do
    close(2000)
    close(3000)

    ! !! Write Updates to file to check
    ! open(unit = 2000, file = "Updates.dat")
    ! do i=1,dim
    !     do j=1,n_updates
    !         write(2000,"(E23.15, 1X)", advance="no") Updates(i,j)
    !     end do
    !     write(2000,*)
    ! end do
    ! close(2000)

    !! Update S & transform replacement updates 'Updates'
    !! into additive updates 'U' to compute the inverse
    do j=1,n_updates
        do i=1,dim
            col = Updates_index(j)
            U(i,j) = Updates(i,j) - S(i,col)
            S(i,col) = Updates(i,j)
        end do
    end do

    !! Write Updates to file to check
    open(unit = 2000, file = "Updates.dat")
    do i=1,dim
        do j=1,n_updates
            write(2000,"(E23.15, 1X)", advance="no") U(i,j)
        end do
        write(2000,*)
    end do
    close(2000)

    !! Update S_inv
    !! S_inv needs to be transposed first before it
    !! goes to MaponiA3
    call Transpose(S_inv, S_inv_t, dim)
    ! call MaponiA3S(S_inv_t, dim, n_updates, U, Updates_index)
    call SM2(S_inv_t, dim, n_updates, U, Updates_index)
    !! S_inv_t needs to be transposed back before it
    !! can be multiplied with S to test unity
    call Transpose(S_inv_t, S_inv, dim)

    !! Write new S and S_inv to file for check in Octave
    open(unit = 4000, file = "Slater.dat")
    open(unit = 5000, file = "Slater_inv.dat")
    do i=1,dim
        do j=1,dim
            write(4000,"(E23.15, 1X)", advance="no") S(i,j)
            write(5000,"(E23.15, 1X)", advance="no") S_inv(i,j)
        end do
        write(4000,*)
        write(5000,*)
    end do
    close(4000)
    close(5000)

    deallocate(S, S_inv, S_inv_t, Updates, U, Updates_index)
end program