subroutine w90_wannier90_readwrite_read_energy_range(settings, pw90_berry, pw90_dos, &
pw90_gyrotropic, dis_manifold, &
fermi_energy_list, eigval, pw90_extra_io, &
error, comm)
!================================================!
use w90_constants, only: cmplx_i
use w90_error, only: w90_error_type
use w90_comms, only: w90_comm_type
implicit none
type(pw90_berry_mod_type), intent(inout) :: pw90_berry
type(pw90_dos_mod_type), intent(inout) :: pw90_dos
type(pw90_gyrotropic_type), intent(inout) :: pw90_gyrotropic
type(dis_manifold_type), intent(in) :: dis_manifold
type(w90_error_type), allocatable, intent(out) :: error
type(w90_comm_type), intent(in) :: comm
type(settings_type), intent(inout) :: settings
real(kind=dp), allocatable, intent(in) :: fermi_energy_list(:)
real(kind=dp), pointer, intent(in) :: eigval(:, :)
type(pw90_extra_io_type), intent(inout) :: pw90_extra_io
integer :: i, ierr
logical :: found
if (dis_manifold%frozen_states) then
pw90_dos%energy_max = dis_manifold%froz_max + 0.6667_dp
elseif (associated(eigval)) then
pw90_dos%energy_max = maxval(eigval) + 0.6667_dp
else
pw90_dos%energy_max = dis_manifold%win_max + 0.6667_dp
end if
call w90_readwrite_get_keyword(settings, 'dos_energy_max', found, error, comm, &
r_value=pw90_dos%energy_max)
if (allocated(error)) return
if (associated(eigval)) then
pw90_dos%energy_min = minval(eigval) - 0.6667_dp
else
pw90_dos%energy_min = dis_manifold%win_min - 0.6667_dp
end if
call w90_readwrite_get_keyword(settings, 'dos_energy_min', found, error, comm, &
r_value=pw90_dos%energy_min)
if (allocated(error)) return
call w90_readwrite_get_keyword(settings, 'kubo_freq_min', found, error, comm, &
r_value=pw90_extra_io%kubo_freq_min)
if (allocated(error)) return
if (dis_manifold%frozen_states) then
pw90_extra_io%kubo_freq_max = dis_manifold%froz_max - fermi_energy_list(1) + 0.6667_dp
elseif (associated(eigval)) then
pw90_extra_io%kubo_freq_max = maxval(eigval) - minval(eigval) + 0.6667_dp
else
pw90_extra_io%kubo_freq_max = dis_manifold%win_max - dis_manifold%win_min + 0.6667_dp
end if
pw90_extra_io%gyrotropic_freq_max = pw90_extra_io%kubo_freq_max
call w90_readwrite_get_keyword(settings, 'kubo_freq_max', found, error, comm, &
r_value=pw90_extra_io%kubo_freq_max)
if (allocated(error)) return
call w90_readwrite_get_keyword(settings, 'kubo_freq_step', found, error, comm, &
r_value=pw90_extra_io%kubo_freq_step)
if (allocated(error)) return
if (found .and. pw90_extra_io%kubo_freq_step < 0.0_dp) then
call set_error_input(error, 'Error: kubo_freq_step must be positive', comm)
return
end if
pw90_berry%kubo_nfreq = nint((pw90_extra_io%kubo_freq_max - pw90_extra_io%kubo_freq_min) &
/pw90_extra_io%kubo_freq_step) + 1
if (pw90_berry%kubo_nfreq <= 1) pw90_berry%kubo_nfreq = 2
pw90_extra_io%kubo_freq_step = (pw90_extra_io%kubo_freq_max - pw90_extra_io%kubo_freq_min) &
/(pw90_berry%kubo_nfreq - 1)
if (allocated(pw90_berry%kubo_freq_list)) deallocate (pw90_berry%kubo_freq_list)
allocate (pw90_berry%kubo_freq_list(pw90_berry%kubo_nfreq), stat=ierr)
if (ierr /= 0) then
call set_error_alloc(error, 'Error allocating kubo_freq_list in w90_wannier90_readwrite_read', comm)
return
end if
do i = 1, pw90_berry%kubo_nfreq
pw90_berry%kubo_freq_list(i) = pw90_extra_io%kubo_freq_min + &
(i - 1)*(pw90_extra_io%kubo_freq_max - &
pw90_extra_io%kubo_freq_min)/(pw90_berry%kubo_nfreq - 1)
end do
! TODO: Alternatively, read list of (complex) frequencies; kubo_nfreq is
! the length of the list
call w90_readwrite_get_keyword(settings, 'gyrotropic_freq_min', found, error, comm, &
r_value=pw90_extra_io%gyrotropic_freq_min)
if (allocated(error)) return
call w90_readwrite_get_keyword(settings, 'gyrotropic_freq_max', found, error, comm, &
r_value=pw90_extra_io%gyrotropic_freq_max)
if (allocated(error)) return
call w90_readwrite_get_keyword(settings, 'gyrotropic_freq_step', found, error, comm, &
r_value=pw90_extra_io%gyrotropic_freq_step)
if (allocated(error)) return
pw90_gyrotropic%nfreq = nint((pw90_extra_io%gyrotropic_freq_max - &
pw90_extra_io%gyrotropic_freq_min)/ &
pw90_extra_io%gyrotropic_freq_step) + 1
if (pw90_gyrotropic%nfreq <= 1) pw90_gyrotropic%nfreq = 2
pw90_extra_io%gyrotropic_freq_step = (pw90_extra_io%gyrotropic_freq_max &
- pw90_extra_io%gyrotropic_freq_min)/ &
(pw90_gyrotropic%nfreq - 1)
if (allocated(pw90_gyrotropic%freq_list)) deallocate (pw90_gyrotropic%freq_list)
allocate (pw90_gyrotropic%freq_list(pw90_gyrotropic%nfreq), stat=ierr)
if (ierr /= 0) then
call set_error_alloc(error, 'Error allocating gyrotropic_freq_list in w90_wannier90_readwrite_read', comm)
return
end if
do i = 1, pw90_gyrotropic%nfreq
pw90_gyrotropic%freq_list(i) = pw90_extra_io%gyrotropic_freq_min &
+ (i - 1)*(pw90_extra_io%gyrotropic_freq_max &
- pw90_extra_io%gyrotropic_freq_min)/(pw90_gyrotropic%nfreq - 1) &
+ cmplx_i*pw90_gyrotropic%smearing%fixed_width
end do
if (dis_manifold%frozen_states) then
pw90_berry%kubo_eigval_max = dis_manifold%froz_max + 0.6667_dp
elseif (associated(eigval)) then
pw90_berry%kubo_eigval_max = maxval(eigval) + 0.6667_dp
else
pw90_berry%kubo_eigval_max = dis_manifold%win_max + 0.6667_dp
end if
pw90_gyrotropic%eigval_max = pw90_berry%kubo_eigval_max
call w90_readwrite_get_keyword(settings, 'kubo_eigval_max', found, error, comm, &
r_value=pw90_berry%kubo_eigval_max)
if (allocated(error)) return
call w90_readwrite_get_keyword(settings, 'gyrotropic_eigval_max', found, error, comm, &
r_value=pw90_gyrotropic%eigval_max)
if (allocated(error)) return
end subroutine w90_wannier90_readwrite_read_energy_range
