w90_dos Module
Compute Density of States
Uses
Used by
Subroutines
public subroutine dos_main(pw90_berry, dis_manifold, pw90_dos, kpoint_dist, kpt_latt, pw90_oper_read, pw90_band_deriv_degen, pw90_spin, ws_region, w90_system, print_output, wannier_data, ws_distance, wigner_seitz, HH_R, SS_R, u_matrix, v_matrix, eigval, real_lattice, scissors_shift, mp_grid, num_bands, num_kpts, num_wann, effective_model, have_disentangled, spin_decomp, seedname, stdout, timer, error, comm)
Computes the electronic density of states. Can resolve into up-spin and down-spin parts, project onto selected Wannier orbitals, and use adaptive broadening, as in PRB 75, 195121 (2007) [YWVS07].
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(pw90_berry_mod_type), | intent(in) | :: | pw90_berry | |||
| type(dis_manifold_type), | intent(in) | :: | dis_manifold | |||
| type(pw90_dos_mod_type), | intent(in) | :: | pw90_dos | |||
| type(kpoint_dist_type), | intent(in) | :: | kpoint_dist | |||
| real(kind=dp), | intent(in) | :: | kpt_latt(:,:) | |||
| type(pw90_oper_read_type), | intent(in) | :: | pw90_oper_read | |||
| type(pw90_band_deriv_degen_type), | intent(in) | :: | pw90_band_deriv_degen | |||
| type(pw90_spin_mod_type), | intent(in) | :: | pw90_spin | |||
| type(ws_region_type), | intent(in) | :: | ws_region | |||
| type(w90_system_type), | intent(in) | :: | w90_system | |||
| type(print_output_type), | intent(in) | :: | print_output | |||
| type(wannier_data_type), | intent(in) | :: | wannier_data | |||
| type(ws_distance_type), | intent(inout) | :: | ws_distance | |||
| type(wigner_seitz_type), | intent(inout) | :: | wigner_seitz | |||
| complex(kind=dp), | intent(inout), | allocatable | :: | HH_R(:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | SS_R(:,:,:,:) | ||
| complex(kind=dp), | intent(in) | :: | u_matrix(:,:,:) | |||
| complex(kind=dp), | intent(in) | :: | v_matrix(:,:,:) | |||
| real(kind=dp), | intent(in) | :: | eigval(:,:) | |||
| real(kind=dp), | intent(in) | :: | real_lattice(3,3) | |||
| real(kind=dp), | intent(in) | :: | scissors_shift | |||
| integer, | intent(in) | :: | mp_grid(3) | |||
| integer, | intent(in) | :: | num_bands | |||
| integer, | intent(in) | :: | num_kpts | |||
| integer, | intent(in) | :: | num_wann | |||
| logical, | intent(in) | :: | effective_model | |||
| logical, | intent(in) | :: | have_disentangled | |||
| logical, | intent(in) | :: | spin_decomp | |||
| character(len=50), | intent(in) | :: | seedname | |||
| integer, | intent(in) | :: | stdout | |||
| type(timer_list_type), | intent(inout) | :: | timer | |||
| type(w90_error_type), | intent(out), | allocatable | :: | error | ||
| type(w90_comm_type), | intent(in) | :: | comm |
public subroutine dos_get_k(num_elec_per_state, ws_region, kpt, EnergyArray, eig_k, dos_k, num_wann, wannier_data, real_lattice, mp_grid, pw90_dos, spin_decomp, pw90_spin, ws_distance, wigner_seitz, HH_R, SS_R, smearing, error, comm, levelspacing_k, UU)
This subroutine calculates the contribution to the DOS of a single k point
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | num_elec_per_state | |||
| type(ws_region_type), | intent(in) | :: | ws_region | |||
| real(kind=dp), | intent(in) | :: | kpt(3) | |||
| real(kind=dp), | intent(in) | :: | EnergyArray(:) | |||
| real(kind=dp), | intent(in) | :: | eig_k(:) | |||
| real(kind=dp), | intent(out) | :: | dos_k(:,:) | |||
| integer, | intent(in) | :: | num_wann | |||
| type(wannier_data_type), | intent(in) | :: | wannier_data | |||
| real(kind=dp), | intent(in) | :: | real_lattice(3,3) | |||
| integer, | intent(in) | :: | mp_grid(3) | |||
| type(pw90_dos_mod_type), | intent(in) | :: | pw90_dos | |||
| logical, | intent(in) | :: | spin_decomp | |||
| type(pw90_spin_mod_type), | intent(in) | :: | pw90_spin | |||
| type(ws_distance_type), | intent(inout) | :: | ws_distance | |||
| type(wigner_seitz_type), | intent(in) | :: | wigner_seitz | |||
| complex(kind=dp), | intent(inout), | allocatable | :: | HH_R(:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | SS_R(:,:,:,:) | ||
| type(pw90_smearing_type), | intent(in) | :: | smearing | |||
| type(w90_error_type), | intent(out), | allocatable | :: | error | ||
| type(w90_comm_type), | intent(in) | :: | comm | |||
| real(kind=dp), | intent(in), | optional | :: | levelspacing_k(:) | ||
| complex(kind=dp), | intent(in), | optional | :: | UU(:,:) |
public subroutine dos_get_levelspacing(del_eig, kmesh, levelspacing, num_wann, recip_lattice)
This subroutine calculates the level spacing, i.e. how much the level changes near a given point of the interpolation mesh
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp), | intent(in) | :: | del_eig(:,:) |
Band velocities, already corrected when degeneracies occur |
||
| integer, | intent(in) | :: | kmesh(3) |
array of three integers, giving the number of k points along each of the three directions defined by the reciprocal lattice vectors |
||
| real(kind=dp), | intent(out) | :: | levelspacing(num_wann) |
On output, the spacing for each of the bands (in eV) |
||
| integer, | intent(in) | :: | num_wann | |||
| real(kind=dp), | intent(in) | :: | recip_lattice(3,3) |