w90_berry Module
This module computes various "Berry phase" related properties
Key REFERENCES
- WYSV06 = PRB 74, 195118 (2006) (anomalous Hall conductivity - AHC)
- YWVS07 = PRB 75, 195121 (2007) (Kubo frequency-dependent conductivity)
- LVTS12 = PRB 85, 014435 (2012) (orbital magnetization and AHC)
- CTVR06 = PRB 74, 024408 (2006) ( " " )
- IATS18 = PRB 97, 245143 (2018) (nonlinear shift current)
- QZYZ18 = PRB 98, 214402 (2018) (spin Hall conductivity - SHC)
- RPS19 = PRB 99, 235113 (2019) (spin Hall conductivity - SHC)
- IAdJS19 = arXiv:1910.06172 (2019) (quasi-degenerate k.p)
- GP22 = PRB 106, 075126 (2022) (tetrahedron method for spectral functions, SHC)
Uses
Used by
Variables
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| integer, | private, | parameter, dimension(3) | :: | alpha_A | = | (/2, 3, 1/) | |
| integer, | private, | parameter, dimension(3) | :: | beta_A | = | (/3, 1, 2/) | |
| integer, | private, | parameter, dimension(6) | :: | alpha_S | = | (/1, 2, 3, 1, 1, 2/) | |
| integer, | private, | parameter, dimension(6) | :: | beta_S | = | (/1, 2, 3, 2, 3, 3/) | |
| integer, | public, | parameter, dimension(6) | :: | berry_alpha_S | = | alpha_S | |
| integer, | public, | parameter, dimension(6) | :: | berry_beta_S | = | beta_S | |
| integer, | public, | parameter | :: | berry_alpha_beta_S(3,3) | = | reshape((/1, 4, 5, 4, 2, 6, 5, 6, 3/), (/3, 3/)) |
Subroutines
public subroutine berry_main(pw90_berry, dis_manifold, fermi_energy_list, kmesh_info, kpoint_dist, kpt_latt, pw90_band_deriv_degen, pw90_oper_read, pw90_spin, physics, ws_region, pw90_spin_hall, wannier_data, ws_distance, wigner_seitz, print_output, AA_R, BB_R, CC_R, HH_R, SH_R, SHR_R, SR_R, SS_R, SAA_R, SBB_R, u_matrix, v_matrix, eigval, real_lattice, scissors_shift, mp_grid, fermi_n, num_wann, num_kpts, num_bands, num_valence_bands, effective_model, have_disentangled, spin_decomp, seedname, stdout, timer, error, comm)
Computes the following quantities: (i) Anomalous Hall conductivity (from Berry curvature) (ii) Complex optical conductivity (Kubo-Greenwood) & JDOS (iii) Orbital magnetization (iv) Nonlinear shift current (v) Spin Hall conductivity
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(pw90_berry_mod_type), | intent(inout) | :: | pw90_berry | |||
| type(dis_manifold_type), | intent(in) | :: | dis_manifold | |||
| real(kind=dp), | intent(in), | allocatable | :: | fermi_energy_list(:) | ||
| type(kmesh_info_type), | intent(in) | :: | kmesh_info | |||
| type(kpoint_dist_type), | intent(in) | :: | kpoint_dist | |||
| real(kind=dp), | intent(in) | :: | kpt_latt(:,:) | |||
| type(pw90_band_deriv_degen_type), | intent(in) | :: | pw90_band_deriv_degen | |||
| type(pw90_oper_read_type), | intent(in) | :: | pw90_oper_read | |||
| type(pw90_spin_mod_type), | intent(in) | :: | pw90_spin | |||
| type(pw90_physical_constants_type), | intent(in) | :: | physics | |||
| type(ws_region_type), | intent(in) | :: | ws_region | |||
| type(pw90_spin_hall_type), | intent(in) | :: | pw90_spin_hall | |||
| type(wannier_data_type), | intent(in) | :: | wannier_data | |||
| type(ws_distance_type), | intent(inout) | :: | ws_distance | |||
| type(wigner_seitz_type), | intent(inout) | :: | wigner_seitz | |||
| type(print_output_type), | intent(in) | :: | print_output | |||
| complex(kind=dp), | intent(inout), | allocatable | :: | AA_R(:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | BB_R(:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | CC_R(:,:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | HH_R(:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | SH_R(:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | SHR_R(:,:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | SR_R(:,:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | SS_R(:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | SAA_R(:,:,:,:,:) |
|
|
| complex(kind=dp), | intent(inout), | allocatable | :: | SBB_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) | :: | fermi_n | |||
| integer, | intent(in) | :: | num_wann | |||
| integer, | intent(in) | :: | num_kpts | |||
| integer, | intent(in) | :: | num_bands | |||
| integer, | intent(in) | :: | num_valence_bands | |||
| 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 berry_get_imf_klist(dis_manifold, fermi_energy_list, kpt_latt, ws_region, print_output, wannier_data, ws_distance, wigner_seitz, AA_R, BB_R, CC_R, HH_R, u_matrix, v_matrix, eigval, kpt, real_lattice, imf_k_list, scissors_shift, mp_grid, num_bands, num_kpts, num_wann, num_valence_bands, effective_model, have_disentangled, seedname, stdout, timer, error, comm, occ, ladpt)
Calculates the Berry curvature traced over the occupied states, -2Im[f(k)] [Eq.33 CTVR06, Eq.6 LVTS12] for a list of Fermi energies, and stores it in axial-vector form
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(dis_manifold_type), | intent(in) | :: | dis_manifold | |||
| real(kind=dp), | intent(in), | allocatable | :: | fermi_energy_list(:) | ||
| real(kind=dp), | intent(in) | :: | kpt_latt(:,:) | |||
| type(ws_region_type), | intent(in) | :: | ws_region | |||
| 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 | :: | AA_R(:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | BB_R(:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | CC_R(:,:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | HH_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) | :: | kpt(3) | |||
| real(kind=dp), | intent(in) | :: | real_lattice(3,3) | |||
| real(kind=dp), | intent(out) | :: | imf_k_list(:,:,:) | |||
| 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 | |||
| integer, | intent(in) | :: | num_valence_bands | |||
| logical, | intent(in) | :: | effective_model | |||
| logical, | intent(in) | :: | have_disentangled | |||
| 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 | |||
| real(kind=dp), | intent(in), | optional | :: | occ(:) | ||
| logical, | intent(in), | optional | :: | ladpt(:) |
public subroutine berry_get_imfgh_klist(dis_manifold, fermi_energy_list, kpt_latt, ws_region, print_output, wannier_data, ws_distance, wigner_seitz, AA_R, BB_R, CC_R, HH_R, u_matrix, v_matrix, eigval, kpt, real_lattice, scissors_shift, mp_grid, fermi_n, num_bands, num_kpts, num_wann, num_valence_bands, effective_model, have_disentangled, seedname, stdout, timer, error, comm, imf_k_list, img_k_list, imh_k_list, occ, ladpt)
Calculates the three quantities needed for the orbital magnetization:
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(dis_manifold_type), | intent(in) | :: | dis_manifold | |||
| real(kind=dp), | intent(in), | allocatable | :: | fermi_energy_list(:) | ||
| real(kind=dp), | intent(in) | :: | kpt_latt(:,:) | |||
| type(ws_region_type), | intent(in) | :: | ws_region | |||
| 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 | :: | AA_R(:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | BB_R(:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | CC_R(:,:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | HH_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) | :: | kpt(3) | |||
| 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) | :: | fermi_n | |||
| integer, | intent(in) | :: | num_bands | |||
| integer, | intent(in) | :: | num_kpts | |||
| integer, | intent(in) | :: | num_wann | |||
| integer, | intent(in) | :: | num_valence_bands | |||
| logical, | intent(in) | :: | effective_model | |||
| logical, | intent(in) | :: | have_disentangled | |||
| 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 | |||
| real(kind=dp), | intent(out), | optional | :: | imf_k_list(:,:,:) | ||
| real(kind=dp), | intent(out), | optional | :: | img_k_list(:,:,:) | ||
| real(kind=dp), | intent(out), | optional | :: | imh_k_list(:,:,:) | ||
| real(kind=dp), | intent(in), | optional | :: | occ(:) | ||
| logical, | intent(in), | optional | :: | ladpt(:) |
private subroutine berry_get_kubo_k(pw90_berry, dis_manifold, fermi_energy_list, kpt_latt, pw90_band_deriv_degen, pw90_spin, ws_region, print_output, wannier_data, ws_distance, wigner_seitz, AA_R, HH_R, kubo_AH_k, kubo_H_k, SS_R, u_matrix, v_matrix, eigval, kpt, real_lattice, jdos_k, scissors_shift, mp_grid, num_bands, num_kpts, num_wann, num_valence_bands, effective_model, have_disentangled, spin_decomp, seedname, stdout, timer, error, comm, kubo_AH_k_spn, kubo_H_k_spn, jdos_k_spn)
Contribution from point k to the complex interband optical conductivity, separated into Hermitian (H) and anti-Hermitian (AH) parts. Also returns the joint density of states
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(pw90_berry_mod_type), | intent(inout) | :: | pw90_berry | |||
| type(dis_manifold_type), | intent(in) | :: | dis_manifold | |||
| real(kind=dp), | intent(in), | allocatable | :: | fermi_energy_list(:) | ||
| real(kind=dp), | intent(in) | :: | kpt_latt(:,:) | |||
| 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(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 | :: | AA_R(:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | HH_R(:,:,:) | ||
| complex(kind=dp), | intent(out) | :: | kubo_AH_k(:,:,:) | |||
| complex(kind=dp), | intent(out) | :: | kubo_H_k(:,:,:) | |||
| 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) | :: | kpt(3) | |||
| real(kind=dp), | intent(in) | :: | real_lattice(3,3) | |||
| real(kind=dp), | intent(out) | :: | jdos_k(:) | |||
| 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 | |||
| integer, | intent(in) | :: | num_valence_bands | |||
| 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 | |||
| complex(kind=dp), | intent(out), | optional | :: | kubo_AH_k_spn(:,:,:,:) | ||
| complex(kind=dp), | intent(out), | optional | :: | kubo_H_k_spn(:,:,:,:) | ||
| real(kind=dp), | intent(out), | optional | :: | jdos_k_spn(:,:) |
private subroutine berry_get_sc_klist(pw90_berry, dis_manifold, fermi_energy_list, kmesh_info, kpt_latt, ws_region, print_output, pw90_band_deriv_degen, wannier_data, ws_distance, wigner_seitz, AA_R, HH_R, u_matrix, v_matrix, eigval, kpt, real_lattice, sc_k_list, scissors_shift, mp_grid, num_bands, num_kpts, num_wann, num_valence_bands, effective_model, have_disentangled, seedname, stdout, timer, error, comm)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(pw90_berry_mod_type), | intent(in) | :: | pw90_berry | |||
| type(dis_manifold_type), | intent(in) | :: | dis_manifold | |||
| real(kind=dp), | intent(in), | allocatable | :: | fermi_energy_list(:) | ||
| type(kmesh_info_type), | intent(in) | :: | kmesh_info | |||
| real(kind=dp), | intent(in) | :: | kpt_latt(:,:) | |||
| type(ws_region_type), | intent(in) | :: | ws_region | |||
| type(print_output_type), | intent(in) | :: | print_output | |||
| type(pw90_band_deriv_degen_type), | intent(in) | :: | pw90_band_deriv_degen | |||
| 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 | :: | AA_R(:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | HH_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) | :: | kpt(3) | |||
| real(kind=dp), | intent(in) | :: | real_lattice(3,3) | |||
| real(kind=dp), | intent(out) | :: | sc_k_list(:,:,:) | |||
| 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 | |||
| integer, | intent(in) | :: | num_valence_bands | |||
| logical, | intent(in) | :: | effective_model | |||
| logical, | intent(in) | :: | have_disentangled | |||
| 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 berry_get_shc_klist(pw90_berry, dis_manifold, fermi_energy_list, kpt_latt, pw90_band_deriv_degen, ws_region, pw90_spin_hall, print_output, wannier_data, ws_distance, wigner_seitz, AA_R, HH_R, SH_R, SHR_R, SR_R, SS_R, SAA_R, SBB_R, u_matrix, v_matrix, eigval, kpt, real_lattice, scissors_shift, mp_grid, fermi_n, num_bands, num_kpts, num_wann, num_valence_bands, effective_model, have_disentangled, seedname, stdout, timer, error, comm, shc_k_fermi, shc_k_freq, shc_k_band)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(pw90_berry_mod_type), | intent(in) | :: | pw90_berry | |||
| type(dis_manifold_type), | intent(in) | :: | dis_manifold | |||
| real(kind=dp), | intent(in), | allocatable | :: | fermi_energy_list(:) | ||
| real(kind=dp), | intent(in) | :: | kpt_latt(:,:) | |||
| type(pw90_band_deriv_degen_type), | intent(in) | :: | pw90_band_deriv_degen | |||
| type(ws_region_type), | intent(in) | :: | ws_region | |||
| type(pw90_spin_hall_type), | intent(in) | :: | pw90_spin_hall | |||
| 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 | :: | AA_R(:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | HH_R(:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | SH_R(:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | SHR_R(:,:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | SR_R(:,:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | SS_R(:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | SAA_R(:,:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | SBB_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) | :: | kpt(3) | |||
| 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) | :: | fermi_n | |||
| integer, | intent(in) | :: | num_bands | |||
| integer, | intent(in) | :: | num_kpts | |||
| integer, | intent(in) | :: | num_wann | |||
| integer, | intent(in) | :: | num_valence_bands | |||
| logical, | intent(in) | :: | effective_model | |||
| logical, | intent(in) | :: | have_disentangled | |||
| 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 | |||
| real(kind=dp), | intent(out), | optional | :: | shc_k_fermi(fermi_n) | ||
| complex(kind=dp), | intent(out), | optional | :: | shc_k_freq(pw90_berry%kubo_nfreq) | ||
| real(kind=dp), | intent(out), | optional | :: | shc_k_band(num_wann) |
private subroutine berry_get_shc_tetrahedron(pw90_berry, ws_region, pw90_spin_hall, wannier_data, ws_distance, wigner_seitz, AA_R, HH_R, SH_R, SHR_R, SR_R, SS_R, SAA_R, SBB_R, kpt, imjv, eig_out, real_lattice, mp_grid, num_wann, seedname, stdout, error, comm)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(pw90_berry_mod_type), | intent(in) | :: | pw90_berry | |||
| type(ws_region_type), | intent(in) | :: | ws_region | |||
| type(pw90_spin_hall_type), | intent(in) | :: | pw90_spin_hall | |||
| 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 | :: | AA_R(:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | HH_R(:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | SH_R(:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | SHR_R(:,:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | SR_R(:,:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | SS_R(:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | SAA_R(:,:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | SBB_R(:,:,:,:,:) | ||
| real(kind=dp), | intent(in) | :: | kpt(3) | |||
| real(kind=dp), | intent(out), | dimension(:, :) | :: | imjv | ||
| real(kind=dp), | intent(out), | dimension(:) | :: | eig_out | ||
| real(kind=dp), | intent(in) | :: | real_lattice(3,3) | |||
| integer, | intent(in) | :: | mp_grid(3) | |||
| integer, | intent(in) | :: | num_wann | |||
| character(len=50), | intent(in) | :: | seedname | |||
| integer, | intent(in) | :: | stdout | |||
| type(w90_error_type), | intent(out), | allocatable | :: | error | ||
| type(w90_comm_type), | intent(in) | :: | comm |
private subroutine berry_print_progress(end_k, loop_k, start_k, step_k, stdout)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | end_k | |||
| integer, | intent(in) | :: | loop_k | |||
| integer, | intent(in) | :: | start_k | |||
| integer, | intent(in) | :: | step_k | |||
| integer, | intent(in) | :: | stdout |
public subroutine berry_get_kdotp(kdotp, dis_manifold, kpt_latt, print_output, pw90_berry, pw90_band_deriv_degen, wannier_data, ws_distance, wigner_seitz, ws_region, HH_R, u_matrix, v_matrix, eigval, real_lattice, scissors_shift, mp_grid, num_bands, num_kpts, num_wann, num_valence_bands, effective_model, have_disentangled, seedname, stdout, timer, error, comm)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| complex(kind=dp), | intent(out), | dimension(:, :, :, :, :) | :: | kdotp | ||
| type(dis_manifold_type), | intent(in) | :: | dis_manifold | |||
| real(kind=dp), | intent(in) | :: | kpt_latt(:,:) | |||
| type(print_output_type), | intent(in) | :: | print_output | |||
| type(pw90_berry_mod_type), | intent(in) | :: | pw90_berry | |||
| type(pw90_band_deriv_degen_type), | intent(in) | :: | pw90_band_deriv_degen | |||
| type(wannier_data_type), | intent(in) | :: | wannier_data | |||
| type(ws_distance_type), | intent(inout) | :: | ws_distance | |||
| type(wigner_seitz_type), | intent(inout) | :: | wigner_seitz | |||
| type(ws_region_type), | intent(in) | :: | ws_region | |||
| complex(kind=dp), | intent(inout), | allocatable | :: | HH_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 | |||
| integer, | intent(in) | :: | num_valence_bands | |||
| logical, | intent(in) | :: | effective_model | |||
| logical, | intent(in) | :: | have_disentangled | |||
| 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 |