w90_postw90_types Module
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.
Uses
Used by
Derived Types
type, public :: 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. ==================================================
Components
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| logical, | public | :: | kpath | = | .false. | ||
| logical, | public | :: | kslice | = | .false. | ||
| logical, | public | :: | dos | = | .false. | ||
| logical, | public | :: | berry | = | .false. | ||
| logical, | public | :: | gyrotropic | = | .false. | ||
| logical, | public | :: | geninterp | = | .false. | ||
| logical, | public | :: | boltzwann | = | .false. | ||
| logical, | public | :: | spin_moment | = | .false. | ||
| logical, | public | :: | spin_decomp | = | .false. |
type, public :: pw90_oper_read_type
================================================== Contains variables for determining whether formatted or unformatted input is read by get_oper.F90 ==================================================
Components
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| logical, | public | :: | spn_formatted | = | .false. |
Read the spin from fortran formatted file |
|
| logical, | public | :: | uHu_formatted | = | .false. |
Read the uHu from fortran formatted file |
type, public :: kmesh_spacing_type
Components
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| real(kind=dp), | public | :: | spacing | = | -1._dp | ||
| integer, | public | :: | mesh(3) | = | 0 |
type, public :: pw90_spin_mod_type
================================================== Contains variables used in the spin module of postw90 ==================================================
Components
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| real(kind=dp), | public | :: | axis_polar | = | 0.0_dp | ||
| real(kind=dp), | public | :: | axis_azimuth | = | 0.0_dp | ||
| type(kmesh_spacing_type), | public | :: | kmesh |
type, public :: pw90_band_deriv_degen_type
================================================== Contains variables for doing degenerate perturbation theory when bands are degenerate and band derivatives are needed. ==================================================
Components
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| logical, | public | :: | use_degen_pert | = | .false. | ||
| real(kind=dp), | public | :: | degen_thr | = | 1.0d-4 |
type, public :: pw90_kpath_mod_type
================================================== Contains control variables for the kpath module of postw90 ==================================================
Components
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| character(len=20), | public | :: | task | = | 'bands' | ||
| integer, | public | :: | num_points | = | 100 | ||
| character(len=20), | public | :: | bands_colour | = | 'none' |
type, public :: pw90_kslice_mod_type
================================================== Contains control variables for the kslice module of postw90 ==================================================
Components
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| character(len=20), | public | :: | task | = | 'fermi_lines' | ||
| real(kind=dp), | public | :: | corner(3) | ||||
| real(kind=dp), | public | :: | b1(3) | ||||
| real(kind=dp), | public | :: | b2(3) | ||||
| integer, | public | :: | kmesh2d(2) | ||||
| character(len=20), | public | :: | fermi_lines_colour | = | 'none' |
type, public :: pw90_smearing_type
================================================== Contains variables for controlling the smearing. ==================================================
Components
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| logical, | public | :: | use_adaptive | = | .true. | ||
| real(kind=dp), | public | :: | adaptive_prefactor | = | sqrt(2.0_dp) | ||
| integer, | public | :: | type_index | = | 0 | ||
| real(kind=dp), | public | :: | fixed_width | = | 0.0_dp | ||
| real(kind=dp), | public | :: | adaptive_max_width | = | 1.0_dp | ||
| real(kind=dp), | public | :: | max_arg |
type, public :: pw90_dos_mod_type
================================================== Contains variables for the dos module of postw90 ==================================================
Components
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| character(len=20), | public | :: | task | = | 'dos_plot' | ||
| type(pw90_smearing_type), | public | :: | smearing | ||||
| real(kind=dp), | public | :: | energy_max | ||||
| real(kind=dp), | public | :: | energy_min | ||||
| real(kind=dp), | public | :: | energy_step | = | 0.01_dp | ||
| integer, | public | :: | num_project | ||||
| integer, | public, | allocatable | :: | project(:) | |||
| type(kmesh_spacing_type), | public | :: | kmesh |
type, public :: pw90_berry_mod_type
================================================== Contains variables for the berry module of postw90 ==================================================
Components
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| character(len=120), | public | :: | task | = | ' ' | ||
| type(kmesh_spacing_type), | public | :: | kmesh | ||||
| integer, | public | :: | curv_adpt_kmesh | = | 1 | ||
| real(kind=dp), | public | :: | curv_adpt_kmesh_thresh | = | 100.0_dp | ||
| character(len=20), | public | :: | curv_unit | = | 'ang2' | ||
| type(pw90_smearing_type), | public | :: | kubo_smearing | ||||
| integer, | public | :: | sc_phase_conv | = | 1 | ||
| real(kind=dp), | public | :: | sc_eta | = | 0.04_dp | ||
| real(kind=dp), | public | :: | sc_w_thr | = | 5.0d0 | ||
| logical, | public | :: | sc_use_eta_corr | = | .true. | ||
| logical, | public | :: | wanint_kpoint_file | = | .false. | ||
| logical, | public | :: | transl_inv | = | .false. | ||
| logical, | public | :: | transl_inv_full | = | .false. | ||
| logical, | public | :: | guiding_centres | = | .false. | ||
| real(kind=dp), | public | :: | kdotp_kpoint(3) | = | 0.0_dp | ||
| integer, | public, | allocatable | :: | kdotp_bands(:) | |||
| integer, | public | :: | kubo_nfreq | ||||
| complex(kind=dp), | public, | allocatable | :: | kubo_freq_list(:) | |||
| real(kind=dp), | public | :: | kubo_eigval_max | ||||
| logical, | public | :: | tetrahedron_method | ||||
| logical, | public | :: | tetrahedron_higher_correction | ||||
| real(kind=dp), | public | :: | tetrahedron_cutoff | ||||
| real(kind=dp), | public | :: | tetrahedron_avoid_degeneracy |
type, public :: pw90_spin_hall_type
================================================== Contains variables controlling the calculation of spin hall conductivity in postw90 ==================================================
Components
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| logical, | public | :: | freq_scan | = | .false. | ||
| integer, | public | :: | alpha | = | 1 | ||
| integer, | public | :: | beta | = | 2 | ||
| integer, | public | :: | gamma | = | 3 | ||
| logical, | public | :: | bandshift | = | .false. | ||
| integer, | public | :: | bandshift_firstband | = | 0 | ||
| real(kind=dp), | public | :: | bandshift_energyshift | = | 0._dp | ||
| character(len=120), | public | :: | method | = | ' ' |
type, public :: pw90_gyrotropic_type
================================================== Contains variables for the gyrotropic module of postw90 ==================================================
Components
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| character(len=120), | public | :: | task | = | 'all' | ||
| type(kmesh_spacing_type), | public | :: | kmesh | ||||
| integer, | public | :: | nfreq | ||||
| complex(kind=dp), | public, | allocatable | :: | freq_list(:) | |||
| real(kind=dp), | public | :: | box_corner(3) | = | 0.0_dp | ||
| real(kind=dp), | public | :: | box(3,3) | = | 0.0 | ||
| real(kind=dp), | public | :: | degen_thresh | = | 0.0_dp | ||
| integer, | public, | allocatable | :: | band_list(:) | |||
| integer, | public | :: | num_bands | ||||
| type(pw90_smearing_type), | public | :: | smearing | ||||
| real(kind=dp), | public | :: | eigval_max |
type, public :: pw90_geninterp_mod_type
================================================== Contains variables for the geninterp module of postw90 ==================================================
Components
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| logical, | public | :: | alsofirstder | = | .false. | ||
| logical, | public | :: | single_file | = | .true. |
type, public :: pw90_boltzwann_type
================================================== Contains variables for the boltzwann module of postw90 ==================================================
Components
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| logical, | public | :: | calc_also_dos | = | .false. | ||
| integer, | public | :: | dir_num_2d | = | 0 | ||
| real(kind=dp), | public | :: | dos_energy_step | = | 0.001_dp | ||
| real(kind=dp), | public | :: | dos_energy_min | = | -1.0_dp | ||
| real(kind=dp), | public | :: | dos_energy_max | = | 0.0_dp | ||
| type(pw90_smearing_type), | public | :: | dos_smearing | ||||
| real(kind=dp), | public | :: | mu_min | = | -999._dp | ||
| real(kind=dp), | public | :: | mu_max | = | -999._dp | ||
| real(kind=dp), | public | :: | mu_step | = | 0._dp | ||
| real(kind=dp), | public | :: | temp_min | = | -999._dp | ||
| real(kind=dp), | public | :: | temp_max | = | -999._dp | ||
| real(kind=dp), | public | :: | temp_step | = | 0._dp | ||
| type(kmesh_spacing_type), | public | :: | kmesh | ||||
| real(kind=dp), | public | :: | tdf_energy_step | = | 0.001_dp | ||
| type(pw90_smearing_type), | public | :: | tdf_smearing | ||||
| real(kind=dp), | public | :: | relax_time | = | 10._dp | ||
| logical, | public | :: | bandshift | = | .false. | ||
| integer, | public | :: | bandshift_firstband | = | 0 | ||
| real(kind=dp), | public | :: | bandshift_energyshift | = | 0._dp |
type, public :: wigner_seitz_type
Components
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| integer, | public, | allocatable | :: | irvec(:,:) | |||
| real(kind=dp), | public, | allocatable | :: | crvec(:,:) | |||
| integer, | public, | allocatable | :: | ndegen(:) | |||
| integer, | public | :: | nrpts | ||||
| integer, | public | :: | rpt_origin | ||||
| integer, | public, | allocatable | :: | ir_ind_ws_to_pw90(:,:,:,:) | |||
| integer, | public, | allocatable | :: | irvec_pw90(:,:) | |||
| real(kind=dp), | public, | allocatable | :: | crvec_pw90(:,:) | |||
| integer, | public | :: | nrpts_pw90 | ||||
| real(kind=dp), | public, | allocatable | :: | wannier_centres_from_AA_R(:,:) |
type, public :: kpoint_dist_type
Components
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| integer, | public | :: | max_int_kpts_on_node | ||||
| integer, | public | :: | num_int_kpts | ||||
| integer, | public, | allocatable | :: | num_int_kpts_on_node(:) | |||
| real(kind=dp), | public, | allocatable | :: | int_kpts(:,:) | |||
| real(kind=dp), | public, | allocatable | :: | weight(:) |