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parameters.F90
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parameters.F90
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!-*- mode: F90 -*-!
!------------------------------------------------------------!
! This file is distributed as part of the Wannier90 code and !
! under the terms of the GNU General Public License. See the !
! file `LICENSE' in the root directory of the Wannier90 !
! distribution, or http://www.gnu.org/copyleft/gpl.txt !
! !
! The webpage of the Wannier90 code is www.wannier.org !
! !
! The Wannier90 code is hosted on GitHub: !
! !
! https://github.com/wannier-developers/wannier90 !
!------------------------------------------------------------!
module w90_parameters
!! This module contains parameters to control the actions of wannier90.
!! Also routines to read the parameters and write them out again.
use w90_constants, only: dp
use w90_io, only: stdout, maxlen
implicit none
private
!Input
integer, public, save :: iprint
!! Controls the verbosity of the output
character(len=20), public, save :: energy_unit
!! Units for energy
character(len=20), public, save :: length_unit
!! Units for length
logical, public, save :: wvfn_formatted
!! Read the wvfn from fortran formatted file
logical, public, save :: spn_formatted
!! Read the spin from fortran formatted file
logical, public, save :: uHu_formatted
logical, public, save :: berry_uHu_formatted
!! Read the uHu from fortran formatted file
integer, public, save :: spin
!! Spin up=1 down=2
integer, public, save :: num_bands
!! Number of bands
integer, public, save :: num_dump_cycles
!! Number of steps before writing checkpoint
integer, public, save :: num_print_cycles
!! Number of steps between writing output
integer, public, save :: slwf_num
!! Number of objective Wannier functions (others excluded from spread functional)
logical, public, save :: selective_loc
!! Selective localization
logical, public, save :: slwf_constrain
!! Constrained centres
real(kind=dp), allocatable, public, save :: ccentres_frac(:, :)
real(kind=dp), allocatable, public, save :: ccentres_cart(:, :)
real(kind=dp), public, save :: slwf_lambda
!! Centre constraints for each Wannier function. Co-ordinates of centre constraint defaults
!! to centre of trial orbital. Individual Lagrange multipliers, lambdas, default to global Lagrange multiplier.
character(len=50), public, save :: devel_flag
! Adaptive vs. fixed smearing stuff [GP, Jul 12, 2012]
! Only internal, always use the local variables defined by each module
! that take this value as default
logical :: adpt_smr
real(kind=dp) :: adpt_smr_fac
real(kind=dp) :: adpt_smr_max
real(kind=dp) :: smr_fixed_en_width
! GP: added a flag to check if this is the first run of param_read in library mode or not
logical, public, save :: library_param_read_first_pass
!IVO
logical, public, save :: spin_moment
real(kind=dp), public, save :: spin_axis_polar
real(kind=dp), public, save :: spin_axis_azimuth
logical, public, save :: use_degen_pert
real(kind=dp), public, save :: degen_thr
logical, public, save :: spin_decomp
integer, public, save :: num_valence_bands
logical :: found_fermi_energy
real(kind=dp), public, save :: scissors_shift
!IVO_END
! [gp-begin, Apr 20, 2012] Smearing type
! The prefactor is given with the above parameters smr_...
! This is an internal variable, obtained from the input string smr_type
! Only internal, always use the local variables defined by each module
! that take this value as default
integer :: smr_index
! [gp-end]
integer, allocatable, public, save :: exclude_bands(:)
integer, public, save :: num_wann
!! number of wannier functions
integer, public, save :: mp_grid(3)
!! Dimensions of the Monkhorst-Pack grid
! logical, public, save :: automatic_mp_grid
logical, public, save :: gamma_only
!! Use the special Gamma-point routines
real(kind=dp), public, save :: dis_win_min
!! lower bound of the disentanglement outer window
real(kind=dp), public, save :: dis_win_max
!! upper bound of the disentanglement outer window
real(kind=dp), public, save :: dis_froz_min
!! lower bound of the disentanglement inner (frozen) window
real(kind=dp), public, save :: dis_froz_max
!! upper bound of the disentanglement inner (frozen) window
integer, public, save :: dis_num_iter
!! number of disentanglement iteration steps
real(kind=dp), public, save :: dis_mix_ratio
!! Mixing ratio for the disentanglement routine
real(kind=dp), public, save :: dis_conv_tol
!! Convergence tolerance for the disentanglement
integer, public, save :: dis_conv_window
!! Size of the convergence window for disentanglement
! GS-start
integer, public, save :: dis_spheres_first_wann
integer, public, save :: dis_spheres_num
real(kind=dp), allocatable, public, save :: dis_spheres(:, :)
! GS-end
integer, public, save :: num_iter
!! Number of wannierisation iterations
integer, public, save :: num_cg_steps
!! Number of Conjugate Gradient steps
real(kind=dp), public, save :: conv_tol
integer, public, save :: conv_window
logical, public, save :: wannier_plot
integer, allocatable, public, save :: wannier_plot_list(:)
integer, public, save :: wannier_plot_supercell(3)
character(len=20), public, save :: wannier_plot_format
character(len=20), public, save :: wannier_plot_mode
character(len=20), public, save :: wannier_plot_spinor_mode
logical, public, save :: wannier_plot_spinor_phase
logical, public, save :: write_u_matrices
logical, public, save :: bands_plot
logical, public, save :: write_bvec
integer, public, save :: bands_num_points
character(len=20), public, save :: bands_plot_format
character(len=20), public, save :: bands_plot_mode
integer, allocatable, public, save :: bands_plot_project(:)
integer, public, save :: bands_plot_dim
logical, public, save :: write_hr
logical, public, save :: write_rmn
logical, public, save :: write_tb
real(kind=dp), public, save :: hr_cutoff
real(kind=dp), public, save :: dist_cutoff
character(len=20), public, save :: dist_cutoff_mode
real(kind=dp), public, save :: dist_cutoff_hc
character(len=20), public, save :: one_dim_axis
logical, public, save :: use_ws_distance
real(kind=dp), public, save :: ws_distance_tol
!! absolute tolerance for the distance to equivalent positions
integer, public, save :: ws_search_size(3)
!! maximum extension in each direction of the supercell of the BvK cell
!! to search for points inside the Wigner-Seitz cell
logical, public, save :: fermi_surface_plot
integer, public, save :: fermi_surface_num_points
character(len=20), public, save :: fermi_surface_plot_format
real(kind=dp), save :: fermi_energy
! module k p a t h
logical, public, save :: kpath
character(len=20), public, save :: kpath_task
integer, public, save :: kpath_num_points
character(len=20), public, save :: kpath_bands_colour
! module k s l i c e
logical, public, save :: kslice
character(len=20), public, save :: kslice_task
real(kind=dp), public, save :: kslice_corner(3)
real(kind=dp), public, save :: kslice_b1(3)
real(kind=dp), public, save :: kslice_b2(3)
integer, public, save :: kslice_2dkmesh(2)
character(len=20), public, save :: kslice_fermi_lines_colour
! module d o s
logical, public, save :: dos
! No need to save 'dos_plot', only used here (introduced 'dos_task')
logical, public :: dos_plot
character(len=20), public, save :: dos_task
logical, public, save :: dos_adpt_smr
real(kind=dp), public, save :: dos_adpt_smr_fac
integer, public, save :: dos_smr_index
real(kind=dp), public, save :: dos_smr_fixed_en_width
real(kind=dp), public, save :: dos_adpt_smr_max
real(kind=dp), public, save :: dos_energy_max
real(kind=dp), public, save :: dos_energy_min
real(kind=dp), public, save :: dos_energy_step
integer, public, save :: num_dos_project
integer, allocatable, public, save :: dos_project(:)
! character(len=20), public, save :: dos_plot_format
real(kind=dp), public, save :: dos_kmesh_spacing
integer, public, save :: dos_kmesh(3)
! real(kind=dp), public, save :: dos_gaussian_width
! Module b e r r y
logical, public, save :: berry
character(len=120), public, save :: berry_task
real(kind=dp), public, save :: berry_kmesh_spacing
integer, public, save :: berry_kmesh(3)
! --------------remove eventually----------------
! integer, public, save :: alpha
! integer, public, save :: beta
! integer, public, save :: gamma
! --------------remove eventually----------------
integer, public, save :: berry_curv_adpt_kmesh
real(kind=dp), public, save :: berry_curv_adpt_kmesh_thresh
character(len=20), public, save :: berry_curv_unit
logical, public, save :: kubo_adpt_smr
real(kind=dp), public, save :: kubo_adpt_smr_fac
integer, public, save :: kubo_smr_index
real(kind=dp), public, save :: kubo_smr_fixed_en_width
real(kind=dp), public, save :: kubo_adpt_smr_max
integer, public, save :: sc_phase_conv
real(kind=dp), public, save :: sc_eta
real(kind=dp), public, save :: sc_w_thr
logical, public, save :: sc_use_eta_corr
logical, public, save :: wanint_kpoint_file
! logical, public, save :: sigma_abc_onlyorb
logical, public, save :: transl_inv
real(kind=dp), public, save :: kdotp_kpoint(3)
integer, public, save :: kdotp_num_bands
integer, allocatable, public, save :: kdotp_bands(:)
! spin Hall conductivity
logical, public, save :: shc_freq_scan
integer, public, save :: shc_alpha
integer, public, save :: shc_beta
integer, public, save :: shc_gamma
logical, public, save :: shc_bandshift
integer, public, save :: shc_bandshift_firstband
real(kind=dp), public, save :: shc_bandshift_energyshift
character(len=120), public, save :: shc_method
logical, public, save :: gyrotropic
character(len=120), public, save :: gyrotropic_task
integer, public, save :: gyrotropic_kmesh(3)
real(kind=dp), public, save :: gyrotropic_kmesh_spacing
integer, public, save :: gyrotropic_smr_index
real(kind=dp), public, save :: gyrotropic_smr_fixed_en_width
real(kind=dp) :: gyrotropic_freq_min
real(kind=dp) :: gyrotropic_freq_max
real(kind=dp) :: gyrotropic_freq_step
integer, public, save :: gyrotropic_nfreq
complex(kind=dp), allocatable, public, save :: gyrotropic_freq_list(:)
real(kind=dp), public, save :: gyrotropic_box_corner(3), gyrotropic_box(3, 3)
real(kind=dp) :: gyrotropic_box_tmp(3)
real(kind=dp), public, save :: gyrotropic_degen_thresh
integer, allocatable, public, save :: gyrotropic_band_list(:)
integer, public, save :: gyrotropic_num_bands
real(kind=dp) :: smr_max_arg
real(kind=dp), public, save :: gyrotropic_smr_max_arg
real(kind=dp), public, save :: gyrotropic_eigval_max
logical :: fermi_energy_scan
real(kind=dp) :: fermi_energy_min
real(kind=dp) :: fermi_energy_max
real(kind=dp) :: fermi_energy_step
integer, public, save :: nfermi
real(kind=dp), allocatable, public, save :: fermi_energy_list(:)
real(kind=dp) :: kubo_freq_min
real(kind=dp) :: kubo_freq_max
real(kind=dp) :: kubo_freq_step
integer, public, save :: kubo_nfreq
complex(kind=dp), allocatable, public, save :: kubo_freq_list(:)
real(kind=dp), public, save :: kubo_eigval_max
! Module s p i n
real(kind=dp), public, save :: spin_kmesh_spacing
integer, public, save :: spin_kmesh(3)
! [gp-begin, Apr 13, 2012]
! Global interpolation k mesh variables
! These don't need to be public, since their values are copied in the variables of the
! local interpolation meshes. JRY: added save attribute
real(kind=dp), save :: kmesh_spacing
integer, save :: kmesh(3)
logical, save :: global_kmesh_set
! [gp-end]
! [gp-begin, Jun 1, 2012]
! GeneralInterpolator variables
logical, public, save :: geninterp
logical, public, save :: geninterp_alsofirstder
logical, public, save :: geninterp_single_file
! [gp-end, Jun 1, 2012]
! [gp-begin, Apr 12, 2012]
! BoltzWann variables
logical, public, save :: boltzwann
logical, public, save :: boltz_calc_also_dos
integer, public, save :: boltz_2d_dir_num
character(len=4), save :: boltz_2d_dir
real(kind=dp), public, save :: boltz_dos_energy_step
real(kind=dp), public, save :: boltz_dos_energy_min
real(kind=dp), public, save :: boltz_dos_energy_max
logical, public, save :: boltz_dos_adpt_smr
real(kind=dp), public, save :: boltz_dos_smr_fixed_en_width
real(kind=dp), public, save :: boltz_dos_adpt_smr_fac
real(kind=dp), public, save :: boltz_dos_adpt_smr_max
real(kind=dp), public, save :: boltz_mu_min
real(kind=dp), public, save :: boltz_mu_max
real(kind=dp), public, save :: boltz_mu_step
real(kind=dp), public, save :: boltz_temp_min
real(kind=dp), public, save :: boltz_temp_max
real(kind=dp), public, save :: boltz_temp_step
real(kind=dp), public, save :: boltz_kmesh_spacing
integer, public, save :: boltz_kmesh(3)
real(kind=dp), public, save :: boltz_tdf_energy_step
integer, public, save :: boltz_TDF_smr_index
integer, public, save :: boltz_dos_smr_index
real(kind=dp), public, save :: boltz_relax_time
real(kind=dp), public, save :: boltz_TDF_smr_fixed_en_width
logical, public, save :: boltz_bandshift
integer, public, save :: boltz_bandshift_firstband
real(kind=dp), public, save :: boltz_bandshift_energyshift
! [gp-end, Apr 12, 2012]
logical, public, save :: transport
logical, public, save :: tran_easy_fix
character(len=20), public, save :: transport_mode
real(kind=dp), public, save :: tran_win_min
real(kind=dp), public, save :: tran_win_max
real(kind=dp), public, save :: tran_energy_step
integer, public, save :: tran_num_bb
integer, public, save :: tran_num_ll
integer, public, save :: tran_num_rr
integer, public, save :: tran_num_cc
integer, public, save :: tran_num_lc
integer, public, save :: tran_num_cr
integer, public, save :: tran_num_bandc
logical, public, save :: tran_write_ht
logical, public, save :: tran_read_ht
logical, public, save :: tran_use_same_lead
integer, public, save :: tran_num_cell_ll
integer, public, save :: tran_num_cell_rr
real(kind=dp), public, save :: tran_group_threshold
real(kind=dp), public, save :: translation_centre_frac(3)
integer, public, save :: num_shells
!! no longer an input keyword
logical, public, save :: skip_B1_tests
!! do not check the B1 condition
logical, public, save :: explicit_nnkpts
!! nnkpts block is in the input file (allowed only for post-proc setup)
integer, allocatable, public, save :: shell_list(:)
real(kind=dp), allocatable, public, save :: kpt_latt(:, :)
!! kpoints in lattice vecs
real(kind=dp), public, save :: real_lattice(3, 3)
logical, public, save :: postproc_setup
logical, public, save :: cp_pp
!! Car-Parinello post-proc flag/transport
logical, public, save :: calc_only_A
logical, public, save :: use_bloch_phases
character(len=20), public, save :: restart
logical, public, save :: write_r2mn
logical, public, save :: guiding_centres
integer, public, save :: num_guide_cycles
integer, public, save :: num_no_guide_iter
real(kind=dp), public, save :: fixed_step
real(kind=dp), public, save :: trial_step
logical, public, save :: precond
logical, public, save :: write_proj
integer, public, save :: timing_level
logical, public, save :: spinors !are our WF spinors?
integer, public, save :: num_elec_per_state
logical, public, save :: translate_home_cell
logical, public, save :: write_xyz
logical, public, save :: write_hr_diag
real(kind=dp), public, save :: conv_noise_amp
integer, public, save :: conv_noise_num
real(kind=dp), public, save :: wannier_plot_radius
real(kind=dp), public, save :: wannier_plot_scale
integer, public, save :: search_shells !for kmesh
real(kind=dp), public, save :: kmesh_tol
integer, public, save :: optimisation
! aam: for WF-based calculation of vdW C6 coefficients
logical, public, save :: write_vdw_data
! Restarts
real(kind=dp), public, save :: omega_invariant
character(len=20), public, save :: checkpoint
logical, public, save :: have_disentangled
! Atom sites
real(kind=dp), allocatable, public, save :: atoms_pos_frac(:, :, :)
real(kind=dp), allocatable, public, save :: atoms_pos_cart(:, :, :)
integer, allocatable, public, save :: atoms_species_num(:)
character(len=maxlen), allocatable, public, save :: atoms_label(:)
character(len=2), allocatable, public, save :: atoms_symbol(:)
integer, public, save :: num_atoms
integer, public, save :: num_species
! Projections
logical, public, save :: lhasproj
real(kind=dp), allocatable, public, save :: input_proj_site(:, :)
integer, allocatable, public, save :: input_proj_l(:)
integer, allocatable, public, save :: input_proj_m(:)
integer, allocatable, public, save :: input_proj_s(:)
real(kind=dp), allocatable, public, save :: input_proj_s_qaxis(:, :)
real(kind=dp), allocatable, public, save :: input_proj_z(:, :)
real(kind=dp), allocatable, public, save :: input_proj_x(:, :)
integer, allocatable, public, save :: input_proj_radial(:)
real(kind=dp), allocatable, public, save :: input_proj_zona(:)
real(kind=dp), allocatable, public, save :: proj_site(:, :)
integer, allocatable, public, save :: proj_l(:)
integer, allocatable, public, save :: proj_m(:)
integer, allocatable, public, save :: proj_s(:)
real(kind=dp), allocatable, public, save :: proj_s_qaxis(:, :)
real(kind=dp), allocatable, public, save :: proj_z(:, :)
real(kind=dp), allocatable, public, save :: proj_x(:, :)
integer, allocatable, public, save :: proj_radial(:)
real(kind=dp), allocatable, public, save :: proj_zona(:)
integer, public, save :: num_proj
! projections selection
logical, public, save :: lselproj
integer, public, save :: num_select_projections
integer, allocatable, public, save :: select_projections(:)
integer, allocatable, public, save :: proj2wann_map(:)
! a u t o m a t i c p r o j e c t i o n s
! vv: Writes a new block in .nnkp
logical, public, save :: auto_projections
!parameters dervied from input
integer, public, save :: num_kpts
real(kind=dp), public, save :: recip_lattice(3, 3)
real(kind=dp), public, save :: cell_volume
real(kind=dp), public, save :: real_metric(3, 3)
real(kind=dp), public, save :: recip_metric(3, 3)
integer, public, save :: bands_num_spec_points
character(len=20), allocatable, public, save ::bands_label(:)
real(kind=dp), allocatable, public, save ::bands_spec_points(:, :)
real(kind=dp), allocatable, public, save ::kpt_cart(:, :) !kpoints in cartesians
logical, public, save :: disentanglement
real(kind=dp), public, save :: lenconfac
integer, public, save :: num_wannier_plot
integer, public, save :: num_bands_project
integer, public, save :: num_exclude_bands
logical, public, save :: lfixstep
! kmesh parameters (set in kmesh)
integer, public, save :: nnh ! the number of b-directions (bka)
integer, public, save :: nntot ! total number of neighbours for each k-point
integer, public, save, allocatable :: nnlist(:, :) ! list of neighbours for each k-point
integer, public, save, allocatable :: neigh(:, :)
integer, public, save, allocatable :: nncell(:, :, :) ! gives BZ of each neighbour of each k-point
real(kind=dp), public, save :: wbtot
real(kind=dp), public, save, allocatable :: wb(:) ! weights associated with neighbours of each k-point
real(kind=dp), public, save, allocatable :: bk(:, :, :) ! the b-vectors that go from each k-point to its neighbours
real(kind=dp), public, save, allocatable :: bka(:, :) ! the b-directions from 1st k-point to its neighbours
! disentangle parameters
integer, public, save, allocatable :: ndimwin(:)
logical, public, save, allocatable :: lwindow(:, :)
logical, public, save :: frozen_states
! a_matrix and m_matrix_orig can be calculated internally from bloch states
! or read in from an ab-initio grid
! a_matrix = projection of trial orbitals on bloch states
! m_matrix_orig = overlap of bloch states
complex(kind=dp), allocatable, save, public :: a_matrix(:, :, :)
complex(kind=dp), allocatable, save, public :: m_matrix_orig(:, :, :, :)
complex(kind=dp), allocatable, save, public :: m_matrix_orig_local(:, :, :, :)
real(kind=dp), allocatable, save, public :: eigval(:, :)
logical, save, public :: eig_found
! $![ysl-b]
! $ ! ph_g = phase factor of Bloch functions at Gamma
! $ ! assuming that Bloch functions at Gamma are real except this phase factor
! $ complex(kind=dp), allocatable, save, public :: ph_g(:)
! $![ysl-e]
! u_matrix_opt gives the num_wann dimension optimal subspace from the
! original bloch states
complex(kind=dp), allocatable, save, public :: u_matrix_opt(:, :, :)
! u_matrix gives the unitary rotations from the optimal subspace to the
! optimally smooth states.
! m_matrix we store here, becuase it is needed for restart of wannierise
complex(kind=dp), allocatable, save, public :: u_matrix(:, :, :)
complex(kind=dp), allocatable, save, public :: m_matrix(:, :, :, :)
complex(kind=dp), allocatable, save, public :: m_matrix_local(:, :, :, :)
! RS: symmetry-adapted Wannier functions
logical, public, save :: lsitesymmetry = .false.
real(kind=dp), public, save :: symmetrize_eps = 1.d-3
! The maximum number of shells we need to satisfy B1 condition in kmesh
integer, parameter, public :: max_shells = 6
integer, parameter, public :: num_nnmax = 12
! Are we running as a library
logical, save, public :: library = .false.
! Are we running postw90?
logical, save, public :: ispostw90 = .false.
! IVO
! Are we running postw90 starting from an effective model?
logical, save, public :: effective_model = .false.
! Wannier centres and spreads
real(kind=dp), public, save, allocatable :: wannier_centres(:, :)
real(kind=dp), public, save, allocatable :: wannier_spreads(:)
real(kind=dp), public, save :: omega_total
real(kind=dp), public, save :: omega_tilde
! [ omega_invariant is declared above ]
! For Hamiltonian matrix in WF representation
logical, public, save :: automatic_translation
integer, public, save :: one_dim_dir
! Private data
integer :: num_lines
character(len=maxlen), allocatable :: in_data(:)
character(len=maxlen) :: ctmp
logical :: ltmp
! AAM_2016-09-15: hr_plot is a deprecated input parameter. Replaced by write_hr.
logical :: hr_plot
public :: param_read
public :: param_write
public :: param_postw90_write
public :: param_dealloc
public :: param_write_header
public :: param_write_chkpt
public :: param_read_chkpt
public :: param_lib_set_atoms
public :: param_memory_estimate
public :: param_get_smearing_type
public :: param_get_convention_type
public :: param_dist
public :: param_chkpt_dist
contains
!==================================================================!
subroutine param_read()
!==================================================================!
! !
!! Read parameters and calculate derived values
!!
!! Note on parallelization: this function should be called
!! from the root node only!
!!
! !
!===================================================================
use w90_constants, only: bohr, eps6, cmplx_i
use w90_utility, only: utility_recip_lattice, utility_metric
use w90_io, only: io_error, io_file_unit, seedname, post_proc_flag
implicit none
!local variables
real(kind=dp) :: real_lattice_tmp(3, 3)
integer :: nkp, i, j, n, k, itmp, i_temp, i_temp2, eig_unit, loop, ierr, iv_temp(3), rows
logical :: found, found2, lunits, chk_found
character(len=6) :: spin_str
real(kind=dp) :: cosa(3), rv_temp(3)
integer, allocatable, dimension(:, :) :: nnkpts_block
integer, allocatable, dimension(:) :: nnkpts_idx
call param_in_file
!%%%%%%%%%%%%%%%%
! Site symmetry
!%%%%%%%%%%%%%%%%
! default value is lsitesymmetry=.false.
call param_get_keyword('site_symmetry', found, l_value=lsitesymmetry)!YN:
! default value is symmetrize_eps=0.001
call param_get_keyword('symmetrize_eps', found, r_value=symmetrize_eps)!YN:
!%%%%%%%%%%%%%%%%
! Transport
!%%%%%%%%%%%%%%%%
transport = .false.
call param_get_keyword('transport', found, l_value=transport)
tran_read_ht = .false.
call param_get_keyword('tran_read_ht', found, l_value=tran_read_ht)
tran_easy_fix = .false.
call param_get_keyword('tran_easy_fix', found, l_value=tran_easy_fix)
if (transport .and. tran_read_ht) restart = ' '
!%%%%%%%%%%%%%%%%
!System variables
!%%%%%%%%%%%%%%%%
timing_level = 1 ! Verbosity of timing output info
call param_get_keyword('timing_level', found, i_value=timing_level)
iprint = 1 ! Verbosity
call param_get_keyword('iprint', found, i_value=iprint)
optimisation = 3 ! Verbosity
call param_get_keyword('optimisation', found, i_value=optimisation)
if (transport .and. tran_read_ht) goto 301
!ivo
call param_get_keyword('effective_model', found, l_value=effective_model)
energy_unit = 'ev' !
call param_get_keyword('energy_unit', found, c_value=energy_unit)
length_unit = 'ang' !
lenconfac = 1.0_dp
call param_get_keyword('length_unit', found, c_value=length_unit)
if (length_unit .ne. 'ang' .and. length_unit .ne. 'bohr') &
call io_error('Error: value of length_unit not recognised in param_read')
if (length_unit .eq. 'bohr') lenconfac = 1.0_dp/bohr
wvfn_formatted = .false. ! formatted or "binary" file
call param_get_keyword('wvfn_formatted', found, l_value=wvfn_formatted)
spn_formatted = .false. ! formatted or "binary" file
call param_get_keyword('spn_formatted', found, l_value=spn_formatted)
uHu_formatted = .false. ! formatted or "binary" file
call param_get_keyword('uhu_formatted', found, l_value=uHu_formatted)
spin = 1
call param_get_keyword('spin', found, c_value=spin_str)
if (found) then
if (index(spin_str, 'up') > 0) then
spin = 1
elseif (index(spin_str, 'down') > 0) then
spin = 2
else
call io_error('Error: unrecognised value of spin found: '//trim(spin_str))
end if
end if
num_wann = -99
call param_get_keyword('num_wann', found, i_value=num_wann)
if (.not. found) call io_error('Error: You must specify num_wann')
if (num_wann <= 0) call io_error('Error: num_wann must be greater than zero')
num_exclude_bands = 0
call param_get_range_vector('exclude_bands', found, num_exclude_bands, lcount=.true.)
if (found) then
if (num_exclude_bands < 1) call io_error('Error: problem reading exclude_bands')
if (allocated(exclude_bands)) deallocate (exclude_bands)
allocate (exclude_bands(num_exclude_bands), stat=ierr)
if (ierr /= 0) call io_error('Error allocating exclude_bands in param_read')
call param_get_range_vector('exclude_bands', found, num_exclude_bands, .false., exclude_bands)
if (any(exclude_bands < 1)) &
call io_error('Error: exclude_bands must contain positive numbers')
end if
! AAM_2016-09-16: some changes to logic to patch a problem with uninitialised num_bands in library mode
! num_bands = -1
call param_get_keyword('num_bands', found, i_value=i_temp)
if (found .and. library) write (stdout, '(/a)') ' Ignoring <num_bands> in input file'
if (.not. library .and. .not. effective_model) then
if (found) num_bands = i_temp
if (.not. found) num_bands = num_wann
end if
! GP: I subtract it here, but only the first time when I pass the total number of bands
! In later calls, I need to pass instead num_bands already subtracted.
if (library .and. library_param_read_first_pass) num_bands = num_bands - num_exclude_bands
if (.not. effective_model) then
if (found .and. num_bands < num_wann) then
write (stdout, *) 'num_bands', num_bands
write (stdout, *) 'num_wann', num_wann
call io_error('Error: num_bands must be greater than or equal to num_wann')
endif
endif
num_dump_cycles = 100 ! frequency to write backups at
call param_get_keyword('num_dump_cycles', found, i_value=num_dump_cycles)
if (num_dump_cycles < 0) call io_error('Error: num_dump_cycles must be positive')
num_print_cycles = 1 ! frequency to write at
call param_get_keyword('num_print_cycles', found, i_value=num_print_cycles)
if (num_print_cycles < 0) call io_error('Error: num_print_cycles must be positive')
devel_flag = ' ' !
call param_get_keyword('devel_flag', found, c_value=devel_flag)
! mp_grid=-99
call param_get_keyword_vector('mp_grid', found, 3, i_value=iv_temp)
if (found .and. library) write (stdout, '(a)') ' Ignoring <mp_grid> in input file'
if (.not. library .and. .not. effective_model) then
if (found) mp_grid = iv_temp
if (.not. found) then
call io_error('Error: You must specify dimensions of the Monkhorst-Pack grid by setting mp_grid')
elseif (any(mp_grid < 1)) then
call io_error('Error: mp_grid must be greater than zero')
end if
num_kpts = mp_grid(1)*mp_grid(2)*mp_grid(3)
end if
![ysl-b]
ltmp = .false.
call param_get_keyword('gamma_only', found, l_value=ltmp)
if (.not. library) then
gamma_only = ltmp
if (gamma_only .and. (num_kpts .ne. 1)) &
call io_error('Error: gamma_only is true, but num_kpts > 1')
else
if (found) write (stdout, '(a)') ' Ignoring <gamma_only> in input file'
endif
![ysl-e]
! aam: automatic_mp_grid no longer used
! automatic_mp_grid = .false.
! call param_get_keyword('automatic_mp_grid',found,l_value=automatic_mp_grid)
postproc_setup = .false. ! set to true to write .nnkp file and exit
call param_get_keyword('postproc_setup', found, l_value=postproc_setup)
! We allow this keyword to be overriden by a command line arg -pp
if (post_proc_flag) postproc_setup = .true.
cp_pp = .false. ! set to true if doing CP post-processing
call param_get_keyword('cp_pp', found, l_value=cp_pp)
calc_only_A = .false.
call param_get_keyword('calc_only_A', found, l_value=calc_only_A)
restart = ' '
call param_get_keyword('restart', found, c_value=restart)
if (found) then
if ((restart .ne. 'default') .and. (restart .ne. 'wannierise') &
.and. (restart .ne. 'plot') .and. (restart .ne. 'transport')) then
call io_error('Error in input file: value of restart not recognised')
else
inquire (file=trim(seedname)//'.chk', exist=chk_found)
if (.not. chk_found) &
call io_error('Error: restart requested but '//trim(seedname)//'.chk file not found')
endif
endif
!post processing takes priority (user is not warned of this)
if (postproc_setup) restart = ' '
write_r2mn = .false.
call param_get_keyword('write_r2mn', found, l_value=write_r2mn)
write_proj = .false.
call param_get_keyword('write_proj', found, l_value=write_proj)
ltmp = .false. ! by default our WF are not spinors
call param_get_keyword('spinors', found, l_value=ltmp)
if (.not. library) then
spinors = ltmp
else
if (found) write (stdout, '(a)') ' Ignoring <spinors> in input file'
endif
! if(spinors .and. (2*(num_wann/2))/=num_wann) &
! call io_error('Error: For spinor WF num_wann must be even')
! We need to know if the bands are double degenerate due to spin, e.g. when
! calculating the DOS
if (spinors) then
num_elec_per_state = 1
else
num_elec_per_state = 2
endif
call param_get_keyword('num_elec_per_state', found, i_value=num_elec_per_state)
if ((num_elec_per_state /= 1) .and. (num_elec_per_state /= 2)) &
call io_error('Error: num_elec_per_state can be only 1 or 2')
if (spinors .and. num_elec_per_state /= 1) &
call io_error('Error: when spinors = T num_elec_per_state must be 1')
translate_home_cell = .false.
call param_get_keyword('translate_home_cell', found, l_value=translate_home_cell)
write_xyz = .false.
call param_get_keyword('write_xyz', found, l_value=write_xyz)
write_hr_diag = .false.
call param_get_keyword('write_hr_diag', found, l_value=write_hr_diag)
!%%%%%%%%%%%
! Wannierise
!%%%%%%%%%%%
num_iter = 100
call param_get_keyword('num_iter', found, i_value=num_iter)
if (num_iter < 0) call io_error('Error: num_iter must be positive')
num_cg_steps = 5
call param_get_keyword('num_cg_steps', found, i_value=num_cg_steps)
if (num_cg_steps < 0) call io_error('Error: num_cg_steps must be positive')
conv_tol = 1.0e-10_dp
call param_get_keyword('conv_tol', found, r_value=conv_tol)
if (conv_tol < 0.0_dp) call io_error('Error: conv_tol must be positive')
conv_noise_amp = -1.0_dp
call param_get_keyword('conv_noise_amp', found, r_value=conv_noise_amp)
conv_window = -1
if (conv_noise_amp > 0.0_dp) conv_window = 5
call param_get_keyword('conv_window', found, i_value=conv_window)
conv_noise_num = 3
call param_get_keyword('conv_noise_num', found, i_value=conv_noise_num)
if (conv_noise_num < 0) call io_error('Error: conv_noise_num must be positive')
guiding_centres = .false.
call param_get_keyword('guiding_centres', found, l_value=guiding_centres)
num_guide_cycles = 1
call param_get_keyword('num_guide_cycles', found, i_value=num_guide_cycles)
if (num_guide_cycles < 0) call io_error('Error: num_guide_cycles must be >= 0')
num_no_guide_iter = 0
call param_get_keyword('num_no_guide_iter', found, i_value=num_no_guide_iter)
if (num_no_guide_iter < 0) call io_error('Error: num_no_guide_iter must be >= 0')
fixed_step = -999.0_dp; lfixstep = .false.
call param_get_keyword('fixed_step', found, r_value=fixed_step)
if (found .and. (fixed_step < 0.0_dp)) call io_error('Error: fixed_step must be > 0')
if (fixed_step > 0.0_dp) lfixstep = .true.
trial_step = 2.0_dp
call param_get_keyword('trial_step', found, r_value=trial_step)
if (found .and. lfixstep) call io_error('Error: cannot specify both fixed_step and trial_step')
precond = .false.
call param_get_keyword('precond', found, l_value=precond)
slwf_num = num_wann
selective_loc = .false.
call param_get_keyword('slwf_num', found, i_value=slwf_num)
if (found) then
if (slwf_num .gt. num_wann .or. slwf_num .lt. 1) then
call io_error('Error: slwf_num must be an integer between 1 and num_wann')
end if
if (slwf_num .lt. num_wann) selective_loc = .true.
end if
slwf_constrain = .false.
call param_get_keyword('slwf_constrain', found, l_value=slwf_constrain)
if (found .and. slwf_constrain) then
if (selective_loc) then
allocate (ccentres_frac(num_wann, 3), stat=ierr)
if (ierr /= 0) call io_error('Error allocating ccentres_frac in param_get_centre_constraints')
allocate (ccentres_cart(num_wann, 3), stat=ierr)
if (ierr /= 0) call io_error('Error allocating ccentres_cart in param_get_centre_constraints')
else
write (stdout, *) ' No selective localisation requested. Ignoring constraints on centres'
slwf_constrain = .false.
end if
end if
slwf_lambda = 1.0_dp
call param_get_keyword('slwf_lambda', found, r_value=slwf_lambda)
if (found) then
if (slwf_lambda < 0.0_dp) call io_error('Error: slwf_lambda must be positive.')
endif
!%%%%%%%%%
! Plotting
!%%%%%%%%%
wannier_plot = .false.
call param_get_keyword('wannier_plot', found, l_value=wannier_plot)
wannier_plot_supercell = 2
call param_get_vector_length('wannier_plot_supercell', found, length=i)
if (found) then
if (i .eq. 1) then
call param_get_keyword_vector('wannier_plot_supercell', found, 1, &
i_value=wannier_plot_supercell)
wannier_plot_supercell(2) = wannier_plot_supercell(1)
wannier_plot_supercell(3) = wannier_plot_supercell(1)
elseif (i .eq. 3) then
call param_get_keyword_vector('wannier_plot_supercell', found, 3, &
i_value=wannier_plot_supercell)
else
call io_error('Error: wannier_plot_supercell must be provided as either one integer or a vector of three integers')
end if
if (any(wannier_plot_supercell <= 0)) &
call io_error('Error: wannier_plot_supercell elements must be greater than zero')
end if
wannier_plot_format = 'xcrysden'
call param_get_keyword('wannier_plot_format', found, c_value=wannier_plot_format)
wannier_plot_mode = 'crystal'
call param_get_keyword('wannier_plot_mode', found, c_value=wannier_plot_mode)
wannier_plot_spinor_mode = 'total'
call param_get_keyword('wannier_plot_spinor_mode', found, c_value=wannier_plot_spinor_mode)
wannier_plot_spinor_phase = .true.
call param_get_keyword('wannier_plot_spinor_phase', found, l_value=wannier_plot_spinor_phase)
call param_get_range_vector('wannier_plot_list', found, num_wannier_plot, lcount=.true.)
if (found) then
if (num_wannier_plot < 1) call io_error('Error: problem reading wannier_plot_list')
if (allocated(wannier_plot_list)) deallocate (wannier_plot_list)
allocate (wannier_plot_list(num_wannier_plot), stat=ierr)
if (ierr /= 0) call io_error('Error allocating wannier_plot_list in param_read')
call param_get_range_vector('wannier_plot_list', found, num_wannier_plot, .false., wannier_plot_list)
if (any(wannier_plot_list < 1) .or. any(wannier_plot_list > num_wann)) &
call io_error('Error: wannier_plot_list asks for a non-valid wannier function to be plotted')
else
! we plot all wannier functions
num_wannier_plot = num_wann
if (allocated(wannier_plot_list)) deallocate (wannier_plot_list)
allocate (wannier_plot_list(num_wannier_plot), stat=ierr)
if (ierr /= 0) call io_error('Error allocating wannier_plot_list in param_read')
do loop = 1, num_wann
wannier_plot_list(loop) = loop
end do
end if
wannier_plot_radius = 3.5_dp
call param_get_keyword('wannier_plot_radius', found, r_value=wannier_plot_radius)
wannier_plot_scale = 1.0_dp
call param_get_keyword('wannier_plot_scale', found, r_value=wannier_plot_scale)
! checks
if (wannier_plot) then
if ((index(wannier_plot_format, 'xcrys') .eq. 0) .and. (index(wannier_plot_format, 'cub') .eq. 0)) &
call io_error('Error: wannier_plot_format not recognised')
if ((index(wannier_plot_mode, 'crys') .eq. 0) .and. (index(wannier_plot_mode, 'mol') .eq. 0)) &
call io_error('Error: wannier_plot_mode not recognised')
if ((index(wannier_plot_spinor_mode, 'total') .eq. 0) .and. (index(wannier_plot_spinor_mode, 'up') .eq. 0) &
.and. (index(wannier_plot_spinor_mode, 'down') .eq. 0)) &
call io_error('Error: wannier_plot_spinor_mode not recognised')
if (wannier_plot_radius < 0.0_dp) call io_error('Error: wannier_plot_radius must be positive')
if (wannier_plot_scale < 0.0_dp) call io_error('Error: wannier_plot_scale must be positive')
endif
write_u_matrices = .false.
call param_get_keyword('write_u_matrices', found, l_value=write_u_matrices)
bands_plot = .false.
call param_get_keyword('bands_plot', found, l_value=bands_plot)
write_bvec = .false.
call param_get_keyword('write_bvec', found, l_value=write_bvec)
bands_num_points = 100
call param_get_keyword('bands_num_points', found, i_value=bands_num_points)
bands_plot_format = 'gnuplot'
call param_get_keyword('bands_plot_format', found, c_value=bands_plot_format)
bands_plot_mode = 's-k'
call param_get_keyword('bands_plot_mode', found, c_value=bands_plot_mode)
bands_plot_dim = 3
call param_get_keyword('bands_plot_dim', found, i_value=bands_plot_dim)
num_bands_project = 0
call param_get_range_vector('bands_plot_project', found, num_bands_project, lcount=.true.)
if (found) then
if (num_bands_project < 1) call io_error('Error: problem reading bands_plot_project')
if (allocated(bands_plot_project)) deallocate (bands_plot_project)
allocate (bands_plot_project(num_bands_project), stat=ierr)
if (ierr /= 0) call io_error('Error allocating bands_plot_project in param_read')
call param_get_range_vector('bands_plot_project', found, num_bands_project, .false., bands_plot_project)
if (any(bands_plot_project < 1) .or. any(bands_plot_project > num_wann)) &
call io_error('Error: bands_plot_project asks for a non-valid wannier function to be projected')
endif
bands_num_spec_points = 0
call param_get_block_length('kpoint_path', found, i_temp)
if (found) then
bands_num_spec_points = i_temp*2
if (allocated(bands_label)) deallocate (bands_label)
allocate (bands_label(bands_num_spec_points), stat=ierr)
if (ierr /= 0) call io_error('Error allocating bands_label in param_read')
if (allocated(bands_spec_points)) deallocate (bands_spec_points)
allocate (bands_spec_points(3, bands_num_spec_points), stat=ierr)
if (ierr /= 0) call io_error('Error allocating bands_spec_points in param_read')
call param_get_keyword_kpath
end if
if (.not. found .and. bands_plot) &
call io_error('A bandstructure plot has been requested but there is no kpoint_path block')
! checks
if (bands_plot) then
if ((index(bands_plot_format, 'gnu') .eq. 0) .and. (index(bands_plot_format, 'xmgr') .eq. 0)) &
call io_error('Error: bands_plot_format not recognised')
if ((index(bands_plot_mode, 's-k') .eq. 0) .and. (index(bands_plot_mode, 'cut') .eq. 0)) &
call io_error('Error: bands_plot_mode not recognised')
if (bands_num_points < 0) call io_error('Error: bands_num_points must be positive')
endif
fermi_surface_plot = .false.
call param_get_keyword('fermi_surface_plot', found, l_value=fermi_surface_plot)
fermi_surface_num_points = 50
call param_get_keyword('fermi_surface_num_points', found, i_value=fermi_surface_num_points)
fermi_surface_plot_format = 'xcrysden'
call param_get_keyword('fermi_surface_plot_format', &
found, c_value=fermi_surface_plot_format)
nfermi = 0