lib_common_type Derived Type

  type lib_common_type
    character(len=50) :: seedname ! size=50 is a convention here
    !! base name for reading/writing of files

    ! matrices
    complex(kind=dp), allocatable :: ham_k(:, :, :)
    !! KS Hamiltonian, takes size (number of WF, number of WF, number of k-points)
    complex(kind=dp), allocatable :: ham_r(:, :, :)
    !! RS Hamiltonian, takes size (number of WF, number of WF, number of RS-points)
    complex(kind=dp), pointer :: a_matrix(:, :, :) => null()
    !! pointer to matrix "a" (projections), dimensioned (number of bands, number WF, number of k-points)
    complex(kind=dp), pointer :: m_matrix_local(:, :, :, :) => null()
    !! pointer to rank local part of "m", dimensioned (number of bands, number of bands, FD neighbours, number of k-points on this rank)
    complex(kind=dp), pointer :: u_matrix(:, :, :) => null()
    !! pointer to matrix "u", dimensionsed (number of WF, number of WF, number of k-points)
    complex(kind=dp), pointer :: u_matrix_opt(:, :, :) => null()
    !! pointer to matrix "u_matrix_opt", dimensioned (number of bands, number of WF, number of k-points)
    real(kind=dp), pointer :: eigval(:, :) => null()
    !! pointer to eigenvalue array dimensioned (number of bands, number of k-points)

    integer, allocatable :: dist_kpoints(:)
    !! distribution of k-points; dist_kpoints(i) = rank operating on k-point i
    integer, allocatable :: exclude_bands(:)
    !! index of bands to exclude from the calculation: passed to DFT code to define space for overlaps, projections, etc
    integer, allocatable :: irvec(:, :)
    integer, allocatable :: ndegen(:)
    integer, allocatable :: shift_vec(:, :)

    integer :: mp_grid(3)
    !! Dimensions of the Monkhorst-Pack grid
    integer :: nrpts
    !! Dimensions of the RS grid
    integer :: num_bands
    !! Number of bands (greater or equal to number of WFs)
    integer :: num_kpts
    !! Total number of k-points
    integer :: num_proj = 0
    !! Number of projectors defined
    integer :: num_wann
    !! Number of WFs
    integer :: optimisation = 3
    !! Algorithm control (affects memory use/speed)
    integer :: rpt_origin

    logical :: calc_only_A = .false.
    logical :: gamma_only = .false.
    !! Select gamma_only branch of some algorithms
    logical :: have_disentangled = .false.
    !! Flag that disentanglment has been performed
    logical :: lhasproj = .false.
    !! Flag that projectors are defined
    logical :: lsitesymmetry = .false.
    !! Flag that symmetry-adapted WFs are to be calculated
    logical :: use_bloch_phases = .false.
    !! Flag to bypass disentanglement
    logical :: setup_complete = .false.
    !! Internal flag to indicate completion of setup

    real(kind=dp), allocatable :: fermi_energy_list(:)
    !! Array of energies around the Fermi energy
    real(kind=dp), allocatable :: kpt_latt(:, :)
    !! Tabulation of k-points in crystal coordinates
    real(kind=dp), allocatable :: wannier_centres_translated(:, :)
    real(kind=dp) :: real_lattice(3, 3)

    ! See types.F90 and wannier90_types.F90 for the use and composition of the different types
    type(atom_data_type) :: atom_data
    type(band_plot_type) :: band_plot
    type(dis_control_type) :: dis_control
    type(dis_manifold_type) :: dis_manifold
    type(dis_spheres_type) :: dis_spheres
    type(fermi_surface_plot_type) :: fermi_surface_data
    type(ham_logical_type) :: ham_logical
    type(kmesh_info_type) :: kmesh_info
    type(kmesh_input_type) :: kmesh_input
    type(kpoint_path_type) :: kpoint_path
    type(output_file_type) :: output_file
    type(print_output_type) :: print_output
    type(proj_type), allocatable :: proj(:), proj_input(:)
    type(real_space_ham_type) :: real_space_ham
    type(select_projection_type) :: select_proj
    type(settings_type) :: settings
    !! container for input file (.win) data and options set via library interface
    type(sitesym_type) :: sitesym
    type(timer_list_type) :: timer
    type(transport_type) :: tran
    type(w90_calculation_type) :: w90_calculation
    type(w90_comm_type) :: comm
    type(w90_physical_constants_type) :: physics
    type(w90_system_type) :: w90_system
    type(wann_control_type) :: wann_control
    type(wannier_data_type) :: wannier_data
    type(wannier_plot_type) :: wann_plot
    type(wann_omega_type) :: omega
    type(wann_omega_type) :: wann_omega
    type(ws_region_type) :: ws_region
    type(wvfn_read_type) :: wvfn_read
  end type lib_common_type