w90_plot_mod Module
This module handles various plots
Used by
Subroutines
public subroutine plot_main(atom_data, band_plot, dis_manifold, fermi_energy_list, fermi_surface_plot, ham_logical, kmesh_info, kpt_latt, output_file, wvfn_read, real_space_ham, kpoint_path, print_output, wannier_data, wannier_plot, ws_region, w90_calculation, ham_k, ham_r, m_matrix, u_matrix, u_matrix_opt, eigval, real_lattice, wannier_centres_translated, bohr, irvec, mp_grid, ndegen, shift_vec, nrpts, num_bands, num_kpts, num_wann, rpt_origin, transport_mode, have_disentangled, lsitesymmetry, w90_system, seedname, stdout, timer, dist_k, error, comm)
Main plotting routine
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(atom_data_type), | intent(in) | :: | atom_data | |||
| type(band_plot_type), | intent(in) | :: | band_plot | |||
| type(dis_manifold_type), | intent(in) | :: | dis_manifold | |||
| real(kind=dp), | intent(in), | allocatable | :: | fermi_energy_list(:) | ||
| type(fermi_surface_plot_type), | intent(in) | :: | fermi_surface_plot | |||
| type(ham_logical_type), | intent(inout) | :: | ham_logical | |||
| type(kmesh_info_type), | intent(in) | :: | kmesh_info | |||
| real(kind=dp), | intent(in) | :: | kpt_latt(:,:) | |||
| type(output_file_type), | intent(in) | :: | output_file | |||
| type(wvfn_read_type), | intent(in) | :: | wvfn_read | |||
| type(real_space_ham_type), | intent(inout) | :: | real_space_ham | |||
| type(kpoint_path_type), | intent(in) | :: | kpoint_path | |||
| type(print_output_type), | intent(in) | :: | print_output | |||
| type(wannier_data_type), | intent(in) | :: | wannier_data | |||
| type(wannier_plot_type), | intent(in) | :: | wannier_plot | |||
| type(ws_region_type), | intent(in) | :: | ws_region | |||
| type(w90_calculation_type), | intent(in) | :: | w90_calculation | |||
| complex(kind=dp), | intent(inout), | allocatable | :: | ham_k(:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | ham_r(:,:,:) | ||
| complex(kind=dp), | intent(in) | :: | m_matrix(:,:,:,:) | |||
| complex(kind=dp), | intent(in) | :: | u_matrix(:,:,:) | |||
| complex(kind=dp), | intent(in) | :: | u_matrix_opt(:,:,:) | |||
| real(kind=dp), | intent(in) | :: | eigval(:,:) | |||
| real(kind=dp), | intent(in) | :: | real_lattice(3,3) | |||
| real(kind=dp), | intent(inout), | allocatable | :: | wannier_centres_translated(:,:) | ||
| real(kind=dp), | intent(in) | :: | bohr | |||
| integer, | intent(inout), | allocatable | :: | irvec(:,:) | ||
| integer, | intent(in) | :: | mp_grid(3) | |||
| integer, | intent(inout), | allocatable | :: | ndegen(:) | ||
| integer, | intent(inout), | allocatable | :: | shift_vec(:,:) | ||
| integer, | intent(inout) | :: | nrpts | |||
| integer, | intent(in) | :: | num_bands | |||
| integer, | intent(in) | :: | num_kpts | |||
| integer, | intent(in) | :: | num_wann | |||
| integer, | intent(inout) | :: | rpt_origin | |||
| character(len=20), | intent(in) | :: | transport_mode | |||
| logical, | intent(in) | :: | have_disentangled | |||
| logical, | intent(in) | :: | lsitesymmetry | |||
| type(w90_system_type), | intent(in) | :: | w90_system | |||
| character(len=50), | intent(in) | :: | seedname | |||
| integer, | intent(in) | :: | stdout | |||
| type(timer_list_type), | intent(inout) | :: | timer | |||
| integer, | intent(in) | :: | dist_k(:) | |||
| type(w90_error_type), | intent(out), | allocatable | :: | error | ||
| type(w90_comm_type), | intent(in) | :: | comm |
private subroutine plot_interpolate_bands(mp_grid, real_lattice, band_plot, kpoint_path, real_space_ham, ws_region, print_output, recip_lattice, num_wann, wannier_data, ham_r, irvec, ndegen, nrpts, wannier_centres_translated, ws_distance, bands_num_spec_points, stdout, seedname, timer, error, comm)
Plots the interpolated band structure
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | mp_grid(3) | |||
| real(kind=dp), | intent(in) | :: | real_lattice(3,3) | |||
| type(band_plot_type), | intent(in) | :: | band_plot | |||
| type(kpoint_path_type), | intent(in) | :: | kpoint_path | |||
| type(real_space_ham_type), | intent(in) | :: | real_space_ham | |||
| type(ws_region_type), | intent(in) | :: | ws_region | |||
| type(print_output_type), | intent(in) | :: | print_output | |||
| real(kind=dp), | intent(in) | :: | recip_lattice(3,3) | |||
| integer, | intent(in) | :: | num_wann | |||
| type(wannier_data_type), | intent(in) | :: | wannier_data | |||
| complex(kind=dp), | intent(in) | :: | ham_r(:,:,:) | |||
| integer, | intent(in) | :: | irvec(:,:) | |||
| integer, | intent(in) | :: | ndegen(:) | |||
| integer, | intent(inout) | :: | nrpts | |||
| real(kind=dp), | intent(in) | :: | wannier_centres_translated(:,:) | |||
| type(ws_distance_type), | intent(inout) | :: | ws_distance | |||
| integer, | intent(in) | :: | bands_num_spec_points | |||
| integer, | intent(in) | :: | stdout | |||
| character(len=50), | intent(in) | :: | seedname | |||
| type(timer_list_type), | intent(inout) | :: | timer | |||
| type(w90_error_type), | intent(out), | allocatable | :: | error | ||
| type(w90_comm_type), | intent(in) | :: | comm |
private subroutine plot_fermi_surface(fermi_energy_list, recip_lattice, fermi_surface_plot, num_wann, ham_r, irvec, ndegen, nrpts, timing_level, stdout, seedname, timer, error, comm)
Prepares a Xcrysden bxsf file to view the fermi surface
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp), | intent(in), | allocatable | :: | fermi_energy_list(:) | ||
| real(kind=dp), | intent(in) | :: | recip_lattice(3,3) | |||
| type(fermi_surface_plot_type), | intent(in) | :: | fermi_surface_plot | |||
| integer, | intent(in) | :: | num_wann | |||
| complex(kind=dp), | intent(in) | :: | ham_r(:,:,:) | |||
| integer, | intent(in) | :: | irvec(:,:) | |||
| integer, | intent(in) | :: | ndegen(:) | |||
| integer, | intent(in) | :: | nrpts | |||
| integer, | intent(in) | :: | timing_level | |||
| integer, | intent(in) | :: | stdout | |||
| character(len=50), | intent(in) | :: | seedname | |||
| type(timer_list_type), | intent(inout) | :: | timer | |||
| type(w90_error_type), | intent(out), | allocatable | :: | error | ||
| type(w90_comm_type), | intent(in) | :: | comm |
private subroutine plot_wannier(wannier_plot, wvfn_read, wannier_data, print_output, u_matrix_opt, dis_manifold, real_lattice, atom_data, kpt_latt, u_matrix, num_kpts, num_bands, num_wann, have_disentangled, spinors, bohr, stdout, seedname, timer, dist_k, error, comm)
Plot the WF in Xcrysden format based on code written by Michel Posternak
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(wannier_plot_type), | intent(in) | :: | wannier_plot | |||
| type(wvfn_read_type), | intent(in) | :: | wvfn_read | |||
| type(wannier_data_type), | intent(in) | :: | wannier_data | |||
| type(print_output_type), | intent(in) | :: | print_output | |||
| complex(kind=dp), | intent(in) | :: | u_matrix_opt(:,:,:) | |||
| type(dis_manifold_type), | intent(in) | :: | dis_manifold | |||
| real(kind=dp), | intent(in) | :: | real_lattice(3,3) | |||
| type(atom_data_type), | intent(in) | :: | atom_data | |||
| real(kind=dp), | intent(in) | :: | kpt_latt(:,:) | |||
| complex(kind=dp), | intent(in) | :: | u_matrix(:,:,:) | |||
| integer, | intent(in) | :: | num_kpts | |||
| integer, | intent(in) | :: | num_bands | |||
| integer, | intent(in) | :: | num_wann | |||
| logical, | intent(in) | :: | have_disentangled | |||
| logical, | intent(in) | :: | spinors | |||
| real(kind=dp), | intent(in) | :: | bohr | |||
| integer, | intent(in) | :: | stdout | |||
| character(len=50), | intent(in) | :: | seedname | |||
| type(timer_list_type), | intent(inout) | :: | timer | |||
| integer, | intent(in) | :: | dist_k(:) | |||
| type(w90_error_type), | intent(out), | allocatable | :: | error | ||
| type(w90_comm_type), | intent(in) | :: | comm |
private subroutine plot_read_unk(wfnname, formatted, spinors, inc_band, num_inc, num_bands, kpt, ngx, ngy, ngz, wvfn, wvfn_nc, stdout, error, comm)
Read a single UNK file into wvfn (or wvfn_nc for spinors), keeping
the first num_inc bands flagged in inc_band (bands not flagged are
read and discarded).
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| character(len=*), | intent(in) | :: | wfnname |
Name of the UNK file to read |
||
| logical, | intent(in) | :: | formatted |
Whether the UNK file is formatted |
||
| logical, | intent(in) | :: | spinors |
Whether the wavefunctions are spinors |
||
| logical, | intent(in) | :: | inc_band(:) |
Bands to keep |
||
| integer, | intent(in) | :: | num_inc |
Number of bands to keep |
||
| integer, | intent(in) | :: | num_bands |
Total number of bands in the file |
||
| integer, | intent(in) | :: | kpt |
Expected k-point index (checked against the file header) |
||
| integer, | intent(in) | :: | ngx |
Expected grid dimensions (checked against the file header) |
||
| integer, | intent(in) | :: | ngy |
Expected grid dimensions (checked against the file header) |
||
| integer, | intent(in) | :: | ngz |
Expected grid dimensions (checked against the file header) |
||
| complex(kind=dp), | intent(inout), | allocatable | :: | wvfn(:,:) |
Destination, band as second index (caller-allocated; if .not. spinors) |
|
| complex(kind=dp), | intent(inout), | allocatable | :: | wvfn_nc(:,:,:) |
Spinor destination, spin as third index (caller-allocated; if spinors) |
|
| integer, | intent(in) | :: | stdout | |||
| type(w90_error_type), | intent(out), | allocatable | :: | error | ||
| type(w90_comm_type), | intent(in) | :: | comm |
private subroutine plot_u_matrices(u_matrix_opt, u_matrix, kpt_latt, dis_manifold, have_disentangled, num_wann, num_kpts, num_bands, seedname, error, comm)
Plot u_matrix and u_matrix_opt to textfiles in readable format
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| complex(kind=dp), | intent(in) | :: | u_matrix_opt(:,:,:) | |||
| complex(kind=dp), | intent(in) | :: | u_matrix(:,:,:) | |||
| real(kind=dp), | intent(in) | :: | kpt_latt(:,:) | |||
| type(dis_manifold_type), | intent(in) | :: | dis_manifold | |||
| logical, | intent(in) | :: | have_disentangled | |||
| integer, | intent(in) | :: | num_wann | |||
| integer, | intent(in) | :: | num_kpts | |||
| integer, | intent(in) | :: | num_bands | |||
| character(len=50), | intent(in) | :: | seedname | |||
| type(w90_error_type), | intent(out), | allocatable | :: | error | ||
| type(w90_comm_type), | intent(in) | :: | comm |
private subroutine plot_bvec(kmesh_info, num_kpts, seedname, error, comm)
June 2018: RM and SP Write to file the matrix elements of bvector and their weights This is used by EPW to compute the velocity. You need "write_bvec = .true." in your wannier input
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(kmesh_info_type), | intent(in) | :: | kmesh_info | |||
| integer, | intent(in) | :: | num_kpts | |||
| character(len=50), | intent(in) | :: | seedname | |||
| type(w90_error_type), | intent(out), | allocatable | :: | error | ||
| type(w90_comm_type), | intent(in) | :: | comm |
private subroutine plot_write_rmn(kmesh_info, m_matrix, kpt_latt, irvec, nrpts, num_kpts, num_wann, seedname, dist_k, error, comm)
Write out the matrix elements of r
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(kmesh_info_type), | intent(in) | :: | kmesh_info | |||
| complex(kind=dp), | intent(in) | :: | m_matrix(:,:,:,:) | |||
| real(kind=dp), | intent(in) | :: | kpt_latt(:,:) | |||
| integer, | intent(in) | :: | irvec(:,:) | |||
| integer, | intent(in) | :: | nrpts | |||
| integer, | intent(in) | :: | num_kpts | |||
| integer, | intent(in) | :: | num_wann | |||
| character(len=50), | intent(in) | :: | seedname | |||
| integer, | intent(in) | :: | dist_k(:) | |||
| type(w90_error_type), | intent(out), | allocatable | :: | error | ||
| type(w90_comm_type), | intent(in) | :: | comm |
private subroutine plot_write_r2mn(num_kpts, num_wann, kmesh_info, m_matrix, seedname, dist_k, error, comm)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | num_kpts | |||
| integer, | intent(in) | :: | num_wann | |||
| type(kmesh_info_type), | intent(in) | :: | kmesh_info | |||
| complex(kind=dp), | intent(in) | :: | m_matrix(:,:,:,:) | |||
| character(len=50), | intent(in) | :: | seedname | |||
| integer, | intent(in) | :: | dist_k(:) | |||
| type(w90_error_type), | intent(out), | allocatable | :: | error | ||
| type(w90_comm_type), | intent(in) | :: | comm |
private subroutine plot_calc_projection(num_bands, num_wann, num_kpts, u_matrix_opt, eigval, lwindow, timing_level, iprint, stdout, timer)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | num_bands | |||
| integer, | intent(in) | :: | num_wann | |||
| integer, | intent(in) | :: | num_kpts | |||
| complex(kind=dp), | intent(in) | :: | u_matrix_opt(:,:,:) | |||
| real(kind=dp), | intent(in) | :: | eigval(:,:) | |||
| logical, | intent(in) | :: | lwindow(:,:) | |||
| integer, | intent(in) | :: | timing_level | |||
| integer, | intent(in) | :: | iprint | |||
| integer, | intent(in) | :: | stdout | |||
| type(timer_list_type), | intent(inout) | :: | timer |
private subroutine plot_write_vdw_data(num_wann, wannier_data, real_lattice, u_matrix, u_matrix_opt, have_disentangled, w90_system, error, comm, stdout, seedname)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | num_wann | |||
| type(wannier_data_type), | intent(in) | :: | wannier_data | |||
| real(kind=dp), | intent(in) | :: | real_lattice(3,3) | |||
| complex(kind=dp), | intent(in) | :: | u_matrix(:,:,:) | |||
| complex(kind=dp), | intent(in) | :: | u_matrix_opt(:,:,:) | |||
| logical, | intent(in) | :: | have_disentangled | |||
| type(w90_system_type), | intent(in) | :: | w90_system | |||
| type(w90_error_type), | intent(out), | allocatable | :: | error | ||
| type(w90_comm_type), | intent(in) | :: | comm | |||
| integer, | intent(in) | :: | stdout | |||
| character(len=50), | intent(in) | :: | seedname |
private subroutine plot_svd_omega_i(num_wann, num_kpts, kmesh_info, m_matrix, print_output, timer, dist_k, error, comm, stdout)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | num_wann | |||
| integer, | intent(in) | :: | num_kpts | |||
| type(kmesh_info_type), | intent(in) | :: | kmesh_info | |||
| complex(kind=dp), | intent(in) | :: | m_matrix(:,:,:,:) | |||
| type(print_output_type), | intent(in) | :: | print_output | |||
| type(timer_list_type), | intent(inout) | :: | timer | |||
| integer, | intent(in) | :: | dist_k(:) | |||
| type(w90_error_type), | intent(out), | allocatable | :: | error | ||
| type(w90_comm_type), | intent(in) | :: | comm | |||
| integer, | intent(in) | :: | stdout |
private subroutine plot_write_xyz(translate_home_cell, num_wann, wannier_centres, real_lattice, atom_data, print_output, error, comm, stdout, seedname)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| logical, | intent(in) | :: | translate_home_cell | |||
| integer, | intent(in) | :: | num_wann | |||
| real(kind=dp), | intent(in) | :: | wannier_centres(:,:) | |||
| real(kind=dp), | intent(in) | :: | real_lattice(3,3) | |||
| type(atom_data_type), | intent(in) | :: | atom_data | |||
| type(print_output_type), | intent(in) | :: | print_output | |||
| type(w90_error_type), | intent(out), | allocatable | :: | error | ||
| type(w90_comm_type), | intent(in) | :: | comm | |||
| integer, | intent(in) | :: | stdout | |||
| character(len=50), | intent(in) | :: | seedname |