subroutine w90_wannier90_readwrite_read_berry(settings, pw90_calculation, pw90_berry, &
pw90_smearing, error, comm)
!================================================!
use w90_error, only: w90_error_type
use w90_comms, only: w90_comm_type
implicit none
type(pw90_calculation_type), intent(in) :: pw90_calculation
type(pw90_berry_mod_type), intent(inout) :: pw90_berry
type(pw90_smearing_type), intent(in) :: pw90_smearing
type(w90_error_type), allocatable, intent(out) :: error
type(w90_comm_type), intent(in) :: comm
type(settings_type), intent(inout) :: settings
logical :: found
integer :: kdotp_num_bands, ierr
character(len=maxlen) :: ctmp
!-------------------------------------------------------
! alpha=0
! call w90_readwrite_get_keyword(settings, 'alpha',found,i_value=alpha)
! beta=0
! call w90_readwrite_get_keyword(settings, 'beta',found,i_value=beta)
! gamma=0
! call w90_readwrite_get_keyword(settings, 'gamma',found,i_value=gamma)
!-------------------------------------------------------
call w90_readwrite_get_keyword(settings, 'transl_inv', found, error, comm, &
l_value=pw90_berry%transl_inv)
if (allocated(error)) return
call w90_readwrite_get_keyword(settings, 'transl_inv_full', found, error, comm, &
l_value=pw90_berry%transl_inv_full)
if (allocated(error)) return
if (pw90_berry%transl_inv .and. pw90_berry%transl_inv_full) then
call set_error_input(error, 'Error: If transl_inv_full=T, transl_inv=T is not recommended', comm)
return
end if
call w90_readwrite_get_keyword(settings, 'guiding_centres', found, error, comm, &
l_value=pw90_berry%guiding_centres)
call w90_readwrite_get_keyword(settings, 'berry_task', found, error, comm, &
c_value=pw90_berry%task)
if (allocated(error)) return
if (pw90_calculation%berry .and. .not. found) then
call set_error_input(error, 'Error: berry=T and berry_task is not set', comm)
return
end if
if (pw90_calculation%berry .and. index(pw90_berry%task, 'ahc') == 0 &
.and. index(pw90_berry%task, 'morb') == 0 &
.and. index(pw90_berry%task, 'kubo') == 0 .and. index(pw90_berry%task, 'sc') == 0 &
.and. index(pw90_berry%task, 'shc') == 0 .and. index(pw90_berry%task, 'kdotp') == 0) then
call set_error_input(error, 'Error: value of berry_task not recognised in w90_wannier90_readwrite_read', comm)
return
end if
call w90_readwrite_get_keyword(settings, 'berry_curv_adpt_kmesh', found, error, comm, &
i_value=pw90_berry%curv_adpt_kmesh)
if (allocated(error)) return
if (pw90_berry%curv_adpt_kmesh < 1) then
call set_error_input(error, 'Error: berry_curv_adpt_kmesh must be a positive integer', comm)
return
end if
call w90_readwrite_get_keyword(settings, 'berry_curv_adpt_kmesh_thresh', found, error, comm, &
r_value=pw90_berry%curv_adpt_kmesh_thresh)
if (allocated(error)) return
call w90_readwrite_get_keyword(settings, 'berry_curv_unit', found, error, comm, &
c_value=pw90_berry%curv_unit)
if (allocated(error)) return
if (pw90_berry%curv_unit .ne. 'ang2' .and. pw90_berry%curv_unit .ne. 'bohr2') then
call set_error_input(error, 'Error: value of berry_curv_unit not recognised in w90_wannier90_readwrite_read', comm)
return
end if
call w90_readwrite_get_keyword(settings, 'wanint_kpoint_file', found, error, comm, &
l_value=pw90_berry%wanint_kpoint_file)
if (allocated(error)) return
! smear_temp = -1.0_dp
! call w90_readwrite_get_keyword(settings, 'smear_temp',found,r_value=smear_temp)
pw90_berry%kubo_smearing%use_adaptive = pw90_smearing%use_adaptive
call w90_readwrite_get_keyword(settings, 'kubo_adpt_smr', found, error, comm, &
l_value=pw90_berry%kubo_smearing%use_adaptive)
if (allocated(error)) return
pw90_berry%kubo_smearing%adaptive_prefactor = pw90_smearing%adaptive_prefactor
call w90_readwrite_get_keyword(settings, 'kubo_adpt_smr_fac', found, error, comm, &
r_value=pw90_berry%kubo_smearing%adaptive_prefactor)
if (allocated(error)) return
if (found .and. (pw90_berry%kubo_smearing%adaptive_prefactor <= 0._dp)) then
call set_error_input(error, 'Error: kubo_adpt_smr_fac must be greater than zero', comm)
return
end if
pw90_berry%kubo_smearing%adaptive_max_width = pw90_smearing%adaptive_max_width
call w90_readwrite_get_keyword(settings, 'kubo_adpt_smr_max', found, error, comm, &
r_value=pw90_berry%kubo_smearing%adaptive_max_width)
if (allocated(error)) return
if (pw90_berry%kubo_smearing%adaptive_max_width <= 0._dp) then
call set_error_input(error, 'Error: kubo_adpt_smr_max must be greater than zero', comm)
return
end if
pw90_berry%kubo_smearing%fixed_width = pw90_smearing%fixed_width
call w90_readwrite_get_keyword(settings, 'kubo_smr_fixed_en_width', found, error, comm, &
r_value=pw90_berry%kubo_smearing%fixed_width)
if (allocated(error)) return
if (found .and. (pw90_berry%kubo_smearing%fixed_width < 0._dp)) then
call set_error_input(error, 'Error: kubo_smr_fixed_en_width must be greater than or equal to zero', comm)
return
end if
call w90_readwrite_get_keyword(settings, 'sc_phase_conv', found, error, comm, &
i_value=pw90_berry%sc_phase_conv)
if (allocated(error)) return
if ((pw90_berry%sc_phase_conv .ne. 1) .and. ((pw90_berry%sc_phase_conv .ne. 2))) then
call set_error_input(error, 'Error: sc_phase_conv must be either 1 or 2', comm)
return
end if
call w90_readwrite_get_keyword(settings, 'sc_use_eta_corr', found, error, comm, &
l_value=pw90_berry%sc_use_eta_corr)
if (allocated(error)) return
! By default: use the "global" smearing index
pw90_berry%kubo_smearing%type_index = pw90_smearing%type_index
call w90_readwrite_get_keyword(settings, 'kubo_smr_type', found, error, comm, c_value=ctmp)
if (allocated(error)) return
if (found) then
pw90_berry%kubo_smearing%type_index = w90_readwrite_get_smearing_index(ctmp, 'kubo_smr_type', &
error, comm)
if (allocated(error)) return
end if
call w90_readwrite_get_keyword(settings, 'sc_eta', found, error, comm, &
r_value=pw90_berry%sc_eta)
if (allocated(error)) return
call w90_readwrite_get_keyword(settings, 'sc_w_thr', found, error, comm, &
r_value=pw90_berry%sc_w_thr)
if (allocated(error)) return
call w90_readwrite_get_keyword_vector(settings, 'kdotp_kpoint', found, 3, error, comm, &
r_value=pw90_berry%kdotp_kpoint)
if (allocated(error)) return
pw90_berry%tetrahedron_method = .false.
call w90_readwrite_get_keyword(settings, 'tetrahedron_method', found, error, comm, &
l_value=pw90_berry%tetrahedron_method)
if (pw90_berry%tetrahedron_method .and. index(pw90_berry%task, 'shc') == 0) &
call set_error_input(error, 'Error: tetrahedron_method only implemented in the shc routine', comm)
if (allocated(error)) return
pw90_berry%tetrahedron_higher_correction = .true.
call w90_readwrite_get_keyword(settings, 'tetrahedron_higher_correction', found, error, comm, &
l_value=pw90_berry%tetrahedron_higher_correction)
if (.not. pw90_berry%tetrahedron_higher_correction) call set_error_input &
(error, 'Error: Set tetrahedron_higher_correction = .true., tetrahedron_method works only with correction', comm)
if (allocated(error)) return
pw90_berry%tetrahedron_cutoff = 1.e-4_dp
call w90_readwrite_get_keyword(settings, 'tetrahedron_cutoff', found, error, comm, &
r_value=pw90_berry%tetrahedron_cutoff)
if (pw90_berry%tetrahedron_cutoff <= 0._dp) call set_error_input &
(error, 'Error: tetrahedron_cutoff must be greater than zero', comm)
if (allocated(error)) return
pw90_berry%tetrahedron_avoid_degeneracy = 3.e-4_dp
call w90_readwrite_get_keyword(settings, 'tetrahedron_avoid_degeneracy', found, error, comm, &
r_value=pw90_berry%tetrahedron_avoid_degeneracy)
if (pw90_berry%tetrahedron_avoid_degeneracy <= 0._dp) call set_error_input &
(error, 'Error: tetrahedron_avoid_degeneracy must be greater than zero', comm)
if (allocated(error)) return
kdotp_num_bands = 0
call w90_readwrite_get_keyword(settings, 'kdotp_num_bands', found, error, comm, &
i_value=kdotp_num_bands)
if (allocated(error)) return
if (found) then
if (kdotp_num_bands < 1) then
call set_error_input(error, 'Error: problem reading kdotp_num_bands', comm)
return
end if
allocate (pw90_berry%kdotp_bands(kdotp_num_bands), stat=ierr)
if (ierr /= 0) then
call set_error_alloc(error, 'Error allocating kdotp_num_bands in w90_wannier90_readwrite_read', comm)
return
end if
call w90_readwrite_get_range_vector(settings, 'kdotp_bands', found, kdotp_num_bands, &
.false., error, comm, pw90_berry%kdotp_bands)
if (allocated(error)) return
if (any(pw90_berry%kdotp_bands < 1)) then
call set_error_input(error, 'Error: kdotp_bands must contain positive numbers', comm)
return
end if
end if
end subroutine w90_wannier90_readwrite_read_berry
