!-*- mode: F90 -*-!
!------------------------------------------------------------!
! Copyright (C) 2026 Wannier Developer Group !
! !
! This library is free software; you can redistribute it !
! and/or modify it under the terms of the GNU Lesser General !
! Public License as published by the Free Software !
! Foundation; either version 2.1 of the License, or (at your !
! option) any later version. !
! !
! This library is distributed in the hope that it will be !
! useful,but WITHOUT ANY WARRANTY; without even the implied !
! warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR !
! PURPOSE. See the GNU Lesser General Public License for !
! more details. !
! !
! You should have received a copy of the GNU Lesser General !
! Public License along with this library; if not, see !
! <https://www.gnu.org/licenses/>. !
! !
! The webpage of the Wannier90 code is !
! <https://www.wannier.org>. !
! !
! The Wannier90 code is hosted on GitHub !
! <https://github.com/wannier-developers/wannier90> !
!------------------------------------------------------------!
! !
! w90_postw90_types: data types specific to postw90.x !
! !
!------------------------------------------------------------!
module w90_postw90_types
! Definition of types encapsulating various quantities, data and parameters.
! Variables are grouped according to physical meaning and their use in the Wannier90 project.
!
!! Here are defined types specific to postw90.x (not used by wannier90.x).
!! Types used by both wannier90.x and postw90.x are defined in types.F90.
!! Types specific to wannier90.x (not used by postw90.x) are defined in wannier90_types.F90.
use w90_constants, only: dp
use w90_comms, only: w90_comm_type
implicit none
public
type pw90_calculation_type
!!==================================================
!! Contains information about the high-level task that pw90 is being asked to do,
!! including any global variables that affect all calculation branches.
!!==================================================
logical :: kpath = .false.
logical :: kslice = .false.
logical :: dos = .false.
logical :: berry = .false.
logical :: gyrotropic = .false.
logical :: geninterp = .false.
logical :: boltzwann = .false.
logical :: spin_moment = .false.
logical :: spin_decomp = .false.
end type pw90_calculation_type
type pw90_oper_read_type
!!==================================================
!! Contains variables for determining whether formatted or unformatted input is read by get_oper.F90
!!==================================================
logical :: spn_formatted = .false.
!! Read the spin from fortran formatted file
logical :: uHu_formatted = .false.
!! Read the uHu from fortran formatted file
end type pw90_oper_read_type
type kmesh_spacing_type
real(kind=dp) :: spacing = -1._dp
integer :: mesh(3) = 0
end type kmesh_spacing_type
! Module s p i n
type pw90_spin_mod_type
!!==================================================
!! Contains variables used in the spin module of postw90
!!==================================================
real(kind=dp) :: axis_polar = 0.0_dp
real(kind=dp) :: axis_azimuth = 0.0_dp
type(kmesh_spacing_type) :: kmesh
end type pw90_spin_mod_type
! REVIEW_2021-08-09: A general comment, which we record here so we don't forget.
! REVIEW_2021-08-09: It would be good to try to keep type and variable names
! REVIEW_2021-08-09: as consistent as possible. As an example, at the top of berry.F90, we have
! REVIEW_2021-08-09: type(kmesh_info_type), intent(in) :: kmesh_info ! consistent
! REVIEW_2021-08-09: type(kpoint_dist_type), intent(in) :: kdist ! not consistent
! REVIEW_2021-08-09: type(k_point_type), intent(in) :: k_points ! fixed
! REVIEW_2021-08-09: This would make reading and debugging the code easier in future.
type pw90_band_deriv_degen_type
!!==================================================
!! Contains variables for doing degenerate perturbation theory when bands are degenerate
!! and band derivatives are needed.
!!==================================================
logical :: use_degen_pert = .false.
real(kind=dp) :: degen_thr = 1.0d-4
end type pw90_band_deriv_degen_type
! module k p a t h (used by postw90/kpath)
type pw90_kpath_mod_type
!!==================================================
!! Contains control variables for the kpath module of postw90
!!==================================================
character(len=20) :: task = 'bands'
integer :: num_points = 100
character(len=20) :: bands_colour = 'none'
end type pw90_kpath_mod_type
! module k s l i c e (postw90/kslice)
type pw90_kslice_mod_type
!!==================================================
!! Contains control variables for the kslice module of postw90
!!==================================================
character(len=20) :: task = 'fermi_lines'
real(kind=dp) :: corner(3) != 0.0_dp
real(kind=dp) :: b1(3) != [1.0_dp, 0.0_dp, 0.0_dp]
real(kind=dp) :: b2(3) ! = [0.0_dp, 1.0_dp, 0.0_dp]
integer :: kmesh2d(2) ! = 50
character(len=20) :: fermi_lines_colour = 'none'
end type pw90_kslice_mod_type
type pw90_smearing_type
!!==================================================
!! Contains variables for controlling the smearing.
!!==================================================
logical :: use_adaptive = .true.
real(kind=dp) :: adaptive_prefactor = sqrt(2.0_dp)
integer :: type_index = 0 ! Gaussian default
real(kind=dp) :: fixed_width = 0.0_dp !none
real(kind=dp) :: adaptive_max_width = 1.0_dp ! 1 eV
! REVIEW_2021-08-09: Is this a speed-up that could be applied more generally?
! BGS currently only implemented in gyrotropic
real(kind=dp) :: max_arg
end type pw90_smearing_type
type pw90_dos_mod_type
!!==================================================
!! Contains variables for the dos module of postw90
!!==================================================
character(len=20) :: task = 'dos_plot'
type(pw90_smearing_type) :: smearing ! default from global version
real(kind=dp) :: energy_max
real(kind=dp) :: energy_min
real(kind=dp) :: energy_step = 0.01_dp
integer :: num_project
integer, allocatable :: project(:)
! character(len=20) :: plot_format
type(kmesh_spacing_type) :: kmesh
! real(kind=dp) :: gaussian_width
end type pw90_dos_mod_type
! Module b e r r y (mainly postw90/berry)
type pw90_berry_mod_type
!!==================================================
!! Contains variables for the berry module of postw90
!!==================================================
character(len=120) :: task = ' '
type(kmesh_spacing_type) :: kmesh
integer :: curv_adpt_kmesh = 1
real(kind=dp) :: curv_adpt_kmesh_thresh = 100.0_dp
character(len=20) :: curv_unit = 'ang2' ! postw90/kpath, kslice as well
type(pw90_smearing_type) :: kubo_smearing ! defaults to global values
integer :: sc_phase_conv = 1
real(kind=dp) :: sc_eta = 0.04_dp ! also postw90/wan_ham
real(kind=dp) :: sc_w_thr = 5.0d0
logical :: sc_use_eta_corr = .true.
logical :: wanint_kpoint_file = .false. ! also postw90/spin, postw90/dos, postw90.F90
logical :: transl_inv = .false. !also used in postw90/get_oper, postw90/gyrotropic
logical :: transl_inv_full = .false.
logical :: guiding_centres = .false.
real(kind=dp) :: kdotp_kpoint(3) = 0.0_dp
integer, allocatable :: kdotp_bands(:)
integer :: kubo_nfreq
complex(kind=dp), allocatable :: kubo_freq_list(:)
real(kind=dp) :: kubo_eigval_max
! + Module tetrahedron
!type(pw90_tetrahedron_type) :: tetrahedron
logical :: tetrahedron_method
logical :: tetrahedron_higher_correction
real(kind=dp) :: tetrahedron_cutoff
real(kind=dp) :: tetrahedron_avoid_degeneracy
end type pw90_berry_mod_type
!type pw90_tetrahedron_type
! logical :: method
! logical :: correction
! real(kind=dp) :: cutoff
!end type pw90_tetrahedron_type
! spin Hall conductivity (postw90 - common, get_oper, berry, kpath)
type pw90_spin_hall_type
!!==================================================
!! Contains variables controlling the calculation of spin hall conductivity in postw90
!!==================================================
logical :: freq_scan = .false.
integer :: alpha = 1
integer :: beta = 2
integer :: gamma = 3
logical :: bandshift = .false.
integer :: bandshift_firstband = 0
real(kind=dp) :: bandshift_energyshift = 0._dp
character(len=120) :: method = ' '
end type pw90_spin_hall_type
type pw90_gyrotropic_type ! postw90 - common, gyrotropic
!!==================================================
!! Contains variables for the gyrotropic module of postw90
!!==================================================
character(len=120) :: task = 'all'
type(kmesh_spacing_type) :: kmesh
integer :: nfreq
complex(kind=dp), allocatable :: freq_list(:)
real(kind=dp) :: box_corner(3) = 0.0_dp, box(3, 3) = 0.0
real(kind=dp) :: degen_thresh = 0.0_dp
integer, allocatable :: band_list(:)
integer :: num_bands
type(pw90_smearing_type) :: smearing ! adaptive is .false.
real(kind=dp) :: eigval_max
end type pw90_gyrotropic_type
! [gp-begin, Jun 1, 2012]
! GeneralInterpolator variables - postw90/geninterp
type pw90_geninterp_mod_type
!!==================================================
!! Contains variables for the geninterp module of postw90
!!==================================================
logical :: alsofirstder = .false.
logical :: single_file = .true.
end type pw90_geninterp_mod_type
! [gp-end, Jun 1, 2012]
! [gp-begin, Apr 12, 2012]
! BoltzWann variables (postw90/boltzwann.F90)
type pw90_boltzwann_type
!!==================================================
!! Contains variables for the boltzwann module of postw90
!!==================================================
logical :: calc_also_dos = .false.
integer :: dir_num_2d = 0
real(kind=dp) :: dos_energy_step = 0.001_dp
real(kind=dp) :: dos_energy_min = -1.0_dp
real(kind=dp) :: dos_energy_max = 0.0_dp
type(pw90_smearing_type) :: dos_smearing ! default to global smearing values
real(kind=dp) :: mu_min = -999._dp
real(kind=dp) :: mu_max = -999._dp
real(kind=dp) :: mu_step = 0._dp
real(kind=dp) :: temp_min = -999._dp
real(kind=dp) :: temp_max = -999._dp
real(kind=dp) :: temp_step = 0._dp
type(kmesh_spacing_type) :: kmesh
real(kind=dp) :: tdf_energy_step = 0.001_dp
! adaptive smearing .false.
type(pw90_smearing_type) :: tdf_smearing ! TDF_smr_index and TDF_smr_fixed_en_width
real(kind=dp) :: relax_time = 10._dp
logical :: bandshift = .false.
integer :: bandshift_firstband = 0
real(kind=dp) :: bandshift_energyshift = 0._dp
end type pw90_boltzwann_type
! [gp-end, Apr 12, 2012]
! Parameters describing the direct lattice points R on a
! Wigner-Seitz supercell
! these were in postw90_common
!
type wigner_seitz_type
integer, allocatable :: irvec(:, :)
real(kind=dp), allocatable :: crvec(:, :)
integer, allocatable :: ndegen(:)
integer :: nrpts
integer :: rpt_origin
integer, allocatable :: ir_ind_ws_to_pw90(:, :, :, :)
integer, allocatable :: irvec_pw90(:, :)
real(kind=dp), allocatable :: crvec_pw90(:, :)
integer :: nrpts_pw90
real(kind=dp), allocatable :: wannier_centres_from_AA_R(:, :)
end type wigner_seitz_type
type kpoint_dist_type ! kpoints from file
integer :: max_int_kpts_on_node
integer :: num_int_kpts
integer, allocatable :: num_int_kpts_on_node(:)
real(kind=dp), allocatable :: int_kpts(:, :), weight(:)
end type kpoint_dist_type
end module w90_postw90_types
