w90_get_oper Module
Finds the Wannier matrix elements of various operators, starting from k-space matrices generated by an interface (e.g., pw2wannier90) to an ab initio package (e.g., quantum-espresso)
Used by
Variables
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| integer, | public | :: | nno | ||||
| integer, | public | :: | nn1o | ||||
| integer, | public | :: | nn2o |
Subroutines
public subroutine get_HH_R(dis_manifold, kpt_latt, print_output, wigner_seitz, HH_R, u_matrix, v_matrix, eigval, real_lattice, scissors_shift, num_bands, num_kpts, num_wann, num_valence_bands, effective_model, have_disentangled, seedname, ws_distance, ws_region, stdout, timer, error, comm)
computes <0n|H|Rm>, in eV (pwscf uses Ry, but pw2wannier90 converts to eV)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(dis_manifold_type), | intent(in) | :: | dis_manifold | |||
| real(kind=dp), | intent(in) | :: | kpt_latt(:,:) | |||
| type(print_output_type), | intent(in) | :: | print_output | |||
| type(wigner_seitz_type), | intent(inout) | :: | wigner_seitz | |||
| 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) | :: | 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 | |||
| type(ws_distance_type), | intent(in) | :: | ws_distance | |||
| type(ws_region_type), | intent(in) | :: | ws_region | |||
| 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 get_AA_R_effective(print_output, AA_R, HH_R, nrpts, num_wann, seedname, stdout, timer, error, comm)
AA_a(R) = <0|r_a|R> is the Fourier transform
of the Berrry connection AA_a(k) = i
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(print_output_type), | intent(in) | :: | print_output | |||
| complex(kind=dp), | intent(inout), | allocatable | :: | AA_R(:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | HH_R(:,:,:) | ||
| integer, | intent(in) | :: | nrpts | |||
| integer, | intent(in) | :: | num_wann | |||
| 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 get_AA_R(pw90_berry, dis_manifold, kmesh_info, kpt_latt, print_output, wann_data, AA_R, v_matrix, eigval, wigner_seitz, ws_distance, ws_region, num_bands, num_kpts, num_wann, have_disentangled, seedname, stdout, timer, error, comm)
AA_a(R) = <0|r_a|R> is the Fourier transform
of the Berrry connection AA_a(k) = i
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(pw90_berry_mod_type), | intent(in) | :: | pw90_berry | |||
| type(dis_manifold_type), | intent(in) | :: | dis_manifold | |||
| type(kmesh_info_type), | intent(in) | :: | kmesh_info | |||
| real(kind=dp), | intent(in) | :: | kpt_latt(:,:) | |||
| type(print_output_type), | intent(in) | :: | print_output | |||
| type(wannier_data_type), | intent(in) | :: | wann_data | |||
| complex(kind=dp), | intent(inout), | allocatable | :: | AA_R(:,:,:,:) | ||
| complex(kind=dp), | intent(in) | :: | v_matrix(:,:,:) | |||
| real(kind=dp), | intent(in) | :: | eigval(:,:) | |||
| type(wigner_seitz_type), | intent(inout) | :: | wigner_seitz | |||
| type(ws_distance_type), | intent(in) | :: | ws_distance | |||
| type(ws_region_type), | intent(in) | :: | ws_region | |||
| integer, | intent(in) | :: | num_bands | |||
| integer, | intent(in) | :: | num_kpts | |||
| integer, | intent(in) | :: | num_wann | |||
| 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 get_BB_R(pw90_berry, dis_manifold, kmesh_info, kpt_latt, print_output, HH_R, BB_R, v_matrix, eigval, scissors_shift, wigner_seitz, ws_distance, ws_region, num_bands, num_kpts, num_wann, have_disentangled, seedname, stdout, timer, error, comm)
BB_a(R)=<0n|H(r-R)|Rm> is the Fourier transform of
BB_a(k) = i
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(pw90_berry_mod_type), | intent(in) | :: | pw90_berry | |||
| type(dis_manifold_type), | intent(in) | :: | dis_manifold | |||
| type(kmesh_info_type), | intent(in) | :: | kmesh_info | |||
| real(kind=dp), | intent(in) | :: | kpt_latt(:,:) | |||
| type(print_output_type), | intent(in) | :: | print_output | |||
| complex(kind=dp), | intent(inout), | allocatable | :: | HH_R(:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | BB_R(:,:,:,:) | ||
| complex(kind=dp), | intent(in) | :: | v_matrix(:,:,:) | |||
| real(kind=dp), | intent(in) | :: | eigval(:,:) | |||
| real(kind=dp), | intent(in) | :: | scissors_shift | |||
| type(wigner_seitz_type), | intent(in) | :: | wigner_seitz | |||
| type(ws_distance_type), | intent(in) | :: | ws_distance | |||
| type(ws_region_type), | intent(in) | :: | ws_region | |||
| integer, | intent(in) | :: | num_bands | |||
| integer, | intent(in) | :: | num_kpts | |||
| integer, | intent(in) | :: | num_wann | |||
| 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 get_CC_R(pw90_berry, dis_manifold, kmesh_info, kpt_latt, print_output, pw90_oper_read, HH_R, BB_R, CC_R, v_matrix, eigval, scissors_shift, wigner_seitz, ws_distance, ws_region, num_bands, num_kpts, num_wann, have_disentangled, seedname, stdout, timer, error, comm)
CC_ab(R) = <0|r_a.H.(r-R)_b|R> is the Fourier transform of
CC_ab(k) =
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(pw90_berry_mod_type), | intent(in) | :: | pw90_berry | |||
| type(dis_manifold_type), | intent(in) | :: | dis_manifold | |||
| type(kmesh_info_type), | intent(in) | :: | kmesh_info | |||
| real(kind=dp), | intent(in) | :: | kpt_latt(:,:) | |||
| type(print_output_type), | intent(in) | :: | print_output | |||
| type(pw90_oper_read_type), | intent(in) | :: | pw90_oper_read | |||
| complex(kind=dp), | intent(inout), | allocatable | :: | HH_R(:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | BB_R(:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | CC_R(:,:,:,:,:) | ||
| complex(kind=dp), | intent(in) | :: | v_matrix(:,:,:) | |||
| real(kind=dp), | intent(in) | :: | eigval(:,:) | |||
| real(kind=dp), | intent(in) | :: | scissors_shift | |||
| type(wigner_seitz_type), | intent(in) | :: | wigner_seitz | |||
| type(ws_distance_type), | intent(in) | :: | ws_distance | |||
| type(ws_region_type), | intent(in) | :: | ws_region | |||
| integer, | intent(in) | :: | num_bands | |||
| integer, | intent(in) | :: | num_kpts | |||
| integer, | intent(in) | :: | num_wann | |||
| 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 get_FF_R(num_bands, num_kpts, num_wann, wigner_seitz, ws_distance, ws_region, v_matrix, FF_R, dis_manifold, kmesh_info, kpt_latt, print_output, have_disentangled, stdout, seedname, timer, error, comm)
FF_ab(R) = <0|r_a.(r-R)_b|R> is the Fourier transform of
FF_ab(k) =
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | num_bands | |||
| integer, | intent(in) | :: | num_kpts | |||
| integer, | intent(in) | :: | num_wann | |||
| type(wigner_seitz_type), | intent(in) | :: | wigner_seitz | |||
| type(ws_distance_type), | intent(in) | :: | ws_distance | |||
| type(ws_region_type), | intent(in) | :: | ws_region | |||
| complex(kind=dp), | intent(in) | :: | v_matrix(:,:,:) | |||
| complex(kind=dp), | intent(inout), | allocatable | :: | FF_R(:,:,:,:,:) | ||
| type(dis_manifold_type), | intent(in) | :: | dis_manifold | |||
| type(kmesh_info_type), | intent(in) | :: | kmesh_info | |||
| real(kind=dp), | intent(in) | :: | kpt_latt(:,:) | |||
| type(print_output_type), | intent(in) | :: | print_output | |||
| logical, | intent(in) | :: | have_disentangled | |||
| 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 |
public subroutine get_SS_R(dis_manifold, kpt_latt, print_output, pw90_oper_read, SS_R, v_matrix, eigval, wigner_seitz, ws_distance, ws_region, num_bands, num_kpts, num_wann, have_disentangled, seedname, stdout, timer, error, comm)
Wannier representation of the Pauli matrices: <0n|sigma_a|Rm> (a=x,y,z)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| 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_oper_read_type), | intent(in) | :: | pw90_oper_read | |||
| complex(kind=dp), | intent(inout), | allocatable | :: | SS_R(:,:,:,:) | ||
| complex(kind=dp), | intent(in) | :: | v_matrix(:,:,:) | |||
| real(kind=dp), | intent(in) | :: | eigval(:,:) | |||
| type(wigner_seitz_type), | intent(in) | :: | wigner_seitz | |||
| type(ws_distance_type), | intent(in) | :: | ws_distance | |||
| type(ws_region_type), | intent(in) | :: | ws_region | |||
| integer, | intent(in) | :: | num_bands | |||
| integer, | intent(in) | :: | num_kpts | |||
| integer, | intent(in) | :: | num_wann | |||
| 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 get_SHC_R(dis_manifold, kmesh_info, kpt_latt, print_output, pw90_oper_read, pw90_spin_hall, SH_R, SHR_R, SR_R, v_matrix, eigval, scissors_shift, wigner_seitz, ws_distance, ws_region, num_bands, num_kpts, num_wann, num_valence_bands, have_disentangled, seedname, stdout, timer, error, comm)
Compute several matrices for spin Hall conductivity SR_R = <0n|sigma_{x,y,z}.(r-R)alpha|Rm> SHR_R = <0n|sigma.H.(r-R)alpha|Rm> SH_R = <0n|sigma.H|Rm>
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(dis_manifold_type), | intent(in) | :: | dis_manifold | |||
| type(kmesh_info_type), | intent(in) | :: | kmesh_info | |||
| real(kind=dp), | intent(in) | :: | kpt_latt(:,:) | |||
| type(print_output_type), | intent(in) | :: | print_output | |||
| type(pw90_oper_read_type), | intent(in) | :: | pw90_oper_read | |||
| type(pw90_spin_hall_type), | intent(in) | :: | pw90_spin_hall | |||
| 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(in) | :: | v_matrix(:,:,:) | |||
| real(kind=dp), | intent(in) | :: | eigval(:,:) | |||
| real(kind=dp), | intent(in) | :: | scissors_shift | |||
| type(wigner_seitz_type), | intent(in) | :: | wigner_seitz | |||
| type(ws_distance_type), | intent(in) | :: | ws_distance | |||
| type(ws_region_type), | intent(in) | :: | ws_region | |||
| integer, | intent(in) | :: | num_bands | |||
| integer, | intent(in) | :: | num_kpts | |||
| integer, | intent(in) | :: | num_wann | |||
| integer, | intent(in) | :: | num_valence_bands | |||
| 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 get_SH_R(dis_manifold, kmesh_info, kpt_latt, print_output, pw90_oper_read, pw90_spin_hall, SH_R, v_matrix, eigval, scissors_shift, wigner_seitz, ws_distance, ws_region, num_bands, num_kpts, num_wann, num_valence_bands, have_disentangled, seedname, stdout, timer, error, comm)
Compute several matrices for spin Hall conductivity SH_R = <0n|sigma_{x,y,z}.H|Rm>
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(dis_manifold_type), | intent(in) | :: | dis_manifold | |||
| type(kmesh_info_type), | intent(in) | :: | kmesh_info | |||
| real(kind=dp), | intent(in) | :: | kpt_latt(:,:) | |||
| type(print_output_type), | intent(in) | :: | print_output | |||
| type(pw90_oper_read_type), | intent(in) | :: | pw90_oper_read | |||
| type(pw90_spin_hall_type), | intent(in) | :: | pw90_spin_hall | |||
| complex(kind=dp), | intent(inout), | allocatable | :: | SH_R(:,:,:,:) | ||
| complex(kind=dp), | intent(in) | :: | v_matrix(:,:,:) | |||
| real(kind=dp), | intent(in) | :: | eigval(:,:) | |||
| real(kind=dp), | intent(in) | :: | scissors_shift | |||
| type(wigner_seitz_type), | intent(in) | :: | wigner_seitz | |||
| type(ws_distance_type), | intent(in) | :: | ws_distance | |||
| type(ws_region_type), | intent(in) | :: | ws_region | |||
| integer, | intent(in) | :: | num_bands | |||
| integer, | intent(in) | :: | num_kpts | |||
| integer, | intent(in) | :: | num_wann | |||
| integer, | intent(in) | :: | num_valence_bands | |||
| 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 get_SBB_R(pw90_berry, dis_manifold, kmesh_info, kpt_latt, print_output, SH_R, SBB_R, v_matrix, scissors_shift, wigner_seitz, ws_distance, ws_region, num_bands, num_kpts, num_wann, 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 | |||
| type(kmesh_info_type), | intent(in) | :: | kmesh_info | |||
| real(kind=dp), | intent(in) | :: | kpt_latt(:,:) | |||
| type(print_output_type), | intent(in) | :: | print_output | |||
| complex(kind=dp), | intent(in), | allocatable | :: | SH_R(:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | SBB_R(:,:,:,:,:) | ||
| complex(kind=dp), | intent(in) | :: | v_matrix(:,:,:) | |||
| real(kind=dp), | intent(in) | :: | scissors_shift | |||
| type(wigner_seitz_type), | intent(in) | :: | wigner_seitz | |||
| type(ws_distance_type), | intent(in) | :: | ws_distance | |||
| type(ws_region_type), | intent(in) | :: | ws_region | |||
| integer, | intent(in) | :: | num_bands | |||
| integer, | intent(in) | :: | num_kpts | |||
| integer, | intent(in) | :: | num_wann | |||
| 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 get_SAA_R(pw90_berry, dis_manifold, kmesh_info, kpt_latt, print_output, SS_R, SAA_R, v_matrix, scissors_shift, wigner_seitz, ws_distance, ws_region, num_bands, num_kpts, num_wann, 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 | |||
| type(kmesh_info_type), | intent(in) | :: | kmesh_info | |||
| real(kind=dp), | intent(in) | :: | kpt_latt(:,:) | |||
| type(print_output_type), | intent(in) | :: | print_output | |||
| complex(kind=dp), | intent(in), | allocatable | :: | SS_R(:,:,:,:) | ||
| complex(kind=dp), | intent(inout), | allocatable | :: | SAA_R(:,:,:,:,:) | ||
| complex(kind=dp), | intent(in) | :: | v_matrix(:,:,:) | |||
| real(kind=dp), | intent(in) | :: | scissors_shift | |||
| type(wigner_seitz_type), | intent(in) | :: | wigner_seitz | |||
| type(ws_distance_type), | intent(in) | :: | ws_distance | |||
| type(ws_region_type), | intent(in) | :: | ws_region | |||
| integer, | intent(in) | :: | num_bands | |||
| integer, | intent(in) | :: | num_kpts | |||
| integer, | intent(in) | :: | num_wann | |||
| 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 |
private subroutine fourier_q_to_R(num_kpts, nrpts, irvec, kpt_latt, op_q, op_R)
Fourier transforms Wannier-gauge representation of a given operator O from q-space to R-space:
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | num_kpts | |||
| integer, | intent(in) | :: | nrpts | |||
| integer, | intent(in) | :: | irvec(:,:) | |||
| real(kind=dp), | intent(in) | :: | kpt_latt(:,:) | |||
| complex(kind=dp), | intent(in) | :: | op_q(:,:,:) |
Operator in q-space |
||
| complex(kind=dp), | intent(out) | :: | op_R(:,:,:) |
Operator in R-space |
public subroutine fourier_loc_q_to_R(num_kpts, counts, displs, rank, nrpts, irvec, kpt_latt, op_q, op_R)
Fourier transforms Wannier-gauge representation of a given operator O from q-space to R-space:
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | num_kpts | |||
| integer, | intent(in) | :: | counts(0:) | |||
| integer, | intent(in) | :: | displs(0:) | |||
| integer, | intent(in) | :: | rank | |||
| integer, | intent(in) | :: | nrpts | |||
| integer, | intent(in) | :: | irvec(:,:) | |||
| real(kind=dp), | intent(in) | :: | kpt_latt(:,:) | |||
| complex(kind=dp), | intent(in) | :: | op_q(:,:,:) |
Operator in q-space |
||
| complex(kind=dp), | intent(out) | :: | op_R(:,:,:) |
Operator in R-space |
private subroutine get_win_min(num_bands, dis_manifold, ik, win_min, have_disentangled)
Find the lower bound (band index) of the outer energy window at the specified k-point
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | num_bands |
Index of the required k-point |
||
| type(dis_manifold_type), | intent(in) | :: | dis_manifold | |||
| integer, | intent(in) | :: | ik |
Index of the required k-point |
||
| integer, | intent(out) | :: | win_min |
Index of the lower band of the outer energy window |
||
| logical, | intent(in) | :: | have_disentangled |
public subroutine get_gauge_overlap_matrix(num_bands, num_wann, eigval, v_matrix, dis_manifold, ik_a, ns_a, ik_b, ns_b, S_o, have_disentangled, S, H)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | num_bands | |||
| integer, | intent(in) | :: | num_wann | |||
| real(kind=dp), | intent(in) | :: | eigval(:,:) | |||
| complex(kind=dp), | intent(in) | :: | v_matrix(:,:,:) | |||
| type(dis_manifold_type), | intent(in) | :: | dis_manifold | |||
| integer, | intent(in) | :: | ik_a | |||
| integer, | intent(in) | :: | ns_a | |||
| integer, | intent(in) | :: | ik_b | |||
| integer, | intent(in) | :: | ns_b | |||
| complex(kind=dp), | intent(in) | :: | S_o(:,:) | |||
| logical, | intent(in) | :: | have_disentangled | |||
| complex(kind=dp), | intent(out), | optional | :: | S(:,:) | ||
| complex(kind=dp), | intent(out), | optional | :: | H(:,:) |
public subroutine operator_wigner_setup(ws_distance, ws_region, wigner_seitz, num_wann, op_R, op_R_opt_ws)
Arguments
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(ws_distance_type), | intent(in) | :: | ws_distance | |||
| type(ws_region_type), | intent(in) | :: | ws_region | |||
| type(wigner_seitz_type), | intent(in) | :: | wigner_seitz | |||
| integer, | intent(in) | :: | num_wann | |||
| complex(kind=dp), | intent(in) | :: | op_R(num_wann,num_wann,wigner_seitz%nrpts) |
operator in real-space grid, before applying ndegen |
||
| complex(kind=dp), | intent(inout) | :: | op_R_opt_ws(num_wann,num_wann,wigner_seitz%nrpts_pw90) |
operator in real-space grid, after applying ndegen |