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(git:5e7fe52)
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(git:5e7fe52)
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Functions/Subroutines | |
| subroutine, public | allocate_gw_eigenvalues (bs_env) |
| Allocate the arrays holding the GW quasiparticle energies. | |
| character(len=default_string_length) function, public | gw_flavour_label (bs_env) |
| Name of the GW flavour that was requested, for printing. | |
| subroutine, public | create_and_init_bs_env (qs_env, bs_env, post_scf_bandstructure_section) |
| ... | |
| subroutine, public | rsmat_to_kp (mat_rs, ispin, xkp, cell_to_index_scf, sab_nl, bs_env, cfm_kp, imag_rs_mat) |
| ... | |
| subroutine, public | eval_bandstructure_properties (qs_env, bs_env) |
| ... | |
| subroutine, public | cfm_ikp_from_fm_gamma (cfm_ikp, fm_gamma, ikp, qs_env, kpoints, basis_type) |
| ... | |
| subroutine, public | mic_contribution_from_ikp (bs_env, qs_env, fm_w_mic_freq_j, cfm_w_ikp_freq_j, ikp, kpoints, basis_type, wkp_ext) |
| ... | |
| subroutine, public | compute_xkp (xkp, ikp_start, ikp_end, grid) |
| ... | |
| subroutine, public | kpoint_init_cell_index_simple (kpoints, qs_env) |
| ... | |
| subroutine, public | soc (qs_env, bs_env) |
| ... | |
| subroutine, public | get_all_vbm_cbm_bandgaps (bs_env) |
| ... | |
| subroutine, public | get_vbm_cbm_bandgaps (band_edges, ev, bs_env) |
| ... | |
| subroutine, public post_scf_bandstructure_utils::allocate_gw_eigenvalues | ( | type(post_scf_bandstructure_type), pointer | bs_env | ) |
Allocate the arrays holding the GW quasiparticle energies.
| bs_env | ... |
Definition at line 135 of file post_scf_bandstructure_utils.F.
| character(len=default_string_length) function, public post_scf_bandstructure_utils::gw_flavour_label | ( | type(post_scf_bandstructure_type), pointer | bs_env | ) |
Name of the GW flavour that was requested, for printing.
| bs_env | ... |
Definition at line 175 of file post_scf_bandstructure_utils.F.
| subroutine, public post_scf_bandstructure_utils::create_and_init_bs_env | ( | type(qs_environment_type), pointer | qs_env, |
| type(post_scf_bandstructure_type), pointer | bs_env, | ||
| type(section_vals_type), pointer | post_scf_bandstructure_section ) |
...
| qs_env | ... |
| bs_env | ... |
| post_scf_bandstructure_section | ... |
Definition at line 194 of file post_scf_bandstructure_utils.F.
| subroutine, public post_scf_bandstructure_utils::rsmat_to_kp | ( | type(dbcsr_p_type), dimension(:, :), pointer | mat_rs, |
| integer | ispin, | ||
| real(kind=dp), dimension(3) | xkp, | ||
| integer, dimension(:, :, :), pointer | cell_to_index_scf, | ||
| type(neighbor_list_set_p_type), dimension(:), pointer | sab_nl, | ||
| type(post_scf_bandstructure_type), pointer | bs_env, | ||
| type(cp_cfm_type) | cfm_kp, | ||
| logical, optional | imag_rs_mat ) |
...
| mat_rs | ... |
| ispin | ... |
| xkp | ... |
| cell_to_index_scf | ... |
| sab_nl | ... |
| bs_env | ... |
| cfm_kp | ... |
| imag_rs_mat | ... |
Definition at line 779 of file post_scf_bandstructure_utils.F.
| subroutine, public post_scf_bandstructure_utils::eval_bandstructure_properties | ( | type(qs_environment_type), pointer | qs_env, |
| type(post_scf_bandstructure_type), pointer | bs_env ) |
...
| qs_env | ... |
| bs_env | ... |
Definition at line 1128 of file post_scf_bandstructure_utils.F.
| subroutine, public post_scf_bandstructure_utils::cfm_ikp_from_fm_gamma | ( | type(cp_cfm_type) | cfm_ikp, |
| type(cp_fm_type) | fm_gamma, | ||
| integer | ikp, | ||
| type(qs_environment_type), pointer | qs_env, | ||
| type(kpoint_type), pointer | kpoints, | ||
| character(len=*) | basis_type ) |
...
| cfm_ikp | ... |
| fm_Gamma | ... |
| ikp | ... |
| qs_env | ... |
| kpoints | ... |
| basis_type | ... |
Definition at line 2534 of file post_scf_bandstructure_utils.F.
| subroutine, public post_scf_bandstructure_utils::mic_contribution_from_ikp | ( | type(post_scf_bandstructure_type), pointer | bs_env, |
| type(qs_environment_type), pointer | qs_env, | ||
| type(cp_fm_type) | fm_w_mic_freq_j, | ||
| type(cp_cfm_type) | cfm_w_ikp_freq_j, | ||
| integer, intent(in) | ikp, | ||
| type(kpoint_type), pointer | kpoints, | ||
| character(len=*) | basis_type, | ||
| real(kind=dp), optional | wkp_ext ) |
...
| bs_env | ... |
| qs_env | ... |
| fm_W_MIC_freq_j | ... |
| cfm_W_ikp_freq_j | ... |
| ikp | ... |
| kpoints | ... |
| basis_type | ... |
| wkp_ext | ... |
Definition at line 2662 of file post_scf_bandstructure_utils.F.
| subroutine, public post_scf_bandstructure_utils::compute_xkp | ( | real(kind=dp), dimension(:, :), pointer | xkp, |
| integer | ikp_start, | ||
| integer | ikp_end, | ||
| integer, dimension(3) | grid ) |
...
| xkp | ... |
| ikp_start | ... |
| ikp_end | ... |
| grid | ... |
Definition at line 2776 of file post_scf_bandstructure_utils.F.
| subroutine, public post_scf_bandstructure_utils::kpoint_init_cell_index_simple | ( | type(kpoint_type), pointer | kpoints, |
| type(qs_environment_type), pointer | qs_env ) |
...
| kpoints | ... |
| qs_env | ... |
Definition at line 2813 of file post_scf_bandstructure_utils.F.
| subroutine, public post_scf_bandstructure_utils::soc | ( | type(qs_environment_type), pointer | qs_env, |
| type(post_scf_bandstructure_type), pointer | bs_env ) |
...
| qs_env | ... |
| bs_env | ... |
Definition at line 2840 of file post_scf_bandstructure_utils.F.
| subroutine, public post_scf_bandstructure_utils::get_all_vbm_cbm_bandgaps | ( | type(post_scf_bandstructure_type), pointer | bs_env | ) |
...
| bs_env | ... |
Definition at line 3038 of file post_scf_bandstructure_utils.F.
| subroutine, public post_scf_bandstructure_utils::get_vbm_cbm_bandgaps | ( | type(band_edges_type) | band_edges, |
| real(kind=dp), dimension(:, :, :) | ev, | ||
| type(post_scf_bandstructure_type), pointer | bs_env ) |
...
| band_edges | ... |
| ev | ... |
| bs_env | ... |
Definition at line 3203 of file post_scf_bandstructure_utils.F.
1.15.0