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(git:c5411e0)
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(git:c5411e0)
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Data Fields | |
| logical | do_gw = .FALSE. |
| logical | do_soc = .FALSE. |
| logical | do_bs = .FALSE. |
| logical | do_bs_primitive_cell = .FALSE. |
| logical | do_ldos = .FALSE. |
| real(kind=dp), dimension(:, :), allocatable | eigenval_scf_gamma |
| real(kind=dp), dimension(:, :, :), allocatable | eigenval_scf |
| real(kind=dp), dimension(:, :, :), allocatable | eigenval_g0w0 |
| real(kind=dp), dimension(:, :, :), allocatable | eigenval_scgw0 |
| real(kind=dp), dimension(:, :), allocatable | eigenval_prim_cell_scf |
| real(kind=dp), dimension(:, :), allocatable | eigenval_prim_cell_scf_soc |
| real(kind=dp), dimension(:, :), allocatable | eigenval_prim_cell_g0w0 |
| real(kind=dp), dimension(:, :), allocatable | eigenval_prim_cell_g0w0_soc |
| real(kind=dp), dimension(:, :), allocatable | eigenval_scf_soc |
| real(kind=dp), dimension(:, :), allocatable | eigenval_g0w0_soc |
| type(band_edges_type), dimension(2) | band_edges_scf_gamma |
| type(band_edges_type) | band_edges_scf |
| type(band_edges_type) | band_edges_g0w0 |
| integer | n_ao = -1 |
| integer | n_ri = -1 |
| integer | n_spin = -1 |
| integer | n_atom = -1 |
| integer | max_ao_bf_per_atom = -1 |
| integer, dimension(:), allocatable | i_ao_start_from_atom |
| integer, dimension(:), allocatable | i_ao_end_from_atom |
| integer, dimension(:), allocatable | i_ri_start_from_atom |
| integer, dimension(:), allocatable | i_ri_end_from_atom |
| integer, dimension(2) | n_occ = -1 |
| integer, dimension(2) | n_vir = -1 |
| real(kind=dp) | spin_degeneracy = -1.0_dp |
| real(kind=dp), dimension(2) | e_fermi = -1.0_dp |
| integer, dimension(:), pointer | nkp_grid_dos_input => NULL() |
| integer, dimension(3) | nkp_grid_chi_eps_w_orig = -1 |
| integer, dimension(3) | nkp_grid_chi_eps_w_extra = -1 |
| integer | nkp_chi_eps_w_orig = -1 |
| integer | nkp_chi_eps_w_extra = -1 |
| integer | nkp_chi_eps_w_orig_plus_extra = -1 |
| integer | nkp_chi_eps_w_batch = -1 |
| integer | num_chi_eps_w_batches = -1 |
| integer | size_lattice_sum_v = -1 |
| type(kpoint_type), pointer | kpoints_chi_eps_w => NULL() |
| type(kpoint_type), pointer | kpoints_dos => NULL() |
| type(kpoint_type), pointer | kpoints_bandstructure => NULL() |
| logical | approx_kp_extrapol = .FALSE. |
| real(kind=dp) | wkp_orig = -1.0_dp |
| real(kind=dp), dimension(:), allocatable | wkp_s_p |
| real(kind=dp), dimension(:), allocatable | wkp_no_extra |
| integer, dimension(:), allocatable | l_ri |
| integer | input_kp_bs_npoints = -1 |
| integer | input_kp_bs_n_sp_pts = -1 |
| integer | nkp_bs = -1 |
| integer | nkp_dos = -1 |
| real(kind=dp), dimension(:, :), allocatable | xkp_special |
| character(len=default_string_length), dimension(:), allocatable | kp_special_name |
| integer, dimension(3) | periodic = -1 |
| integer, dimension(3) | multiple_unit_cell = -1 |
| logical | calculate_bandstructure_of_primitive_cell = .FALSE. |
| integer | n_atom_in_primitive_cell = -1 |
| integer | n_primitive_cells = -1 |
| integer, dimension(:), allocatable | atoms_i_primitive_cell |
| integer, dimension(:), allocatable | ref_atom_primitive_cell |
| integer, dimension(:, :), allocatable | cell_of_i_atom |
| real(kind=dp), dimension(3, 3) | hmat_primitive_cell = -1.0_dp |
| real(kind=dp), dimension(3, 3) | hinv_primitive_cell = -1.0_dp |
| real(kind=dp), dimension(3, 3) | hmat = -1.0_dp |
| integer | num_time_freq_points = -1 |
| integer | num_freq_points_fit = -1 |
| real(kind=dp), dimension(:), allocatable | imag_time_points |
| real(kind=dp), dimension(:), allocatable | imag_freq_points |
| real(kind=dp), dimension(:), allocatable | imag_freq_points_fit |
| real(kind=dp), dimension(:, :), allocatable | weights_cos_t_to_w |
| real(kind=dp), dimension(:, :), allocatable | weights_cos_w_to_t |
| real(kind=dp), dimension(:, :), allocatable | weights_sin_t_to_w |
| integer | nparam_pade = -1 |
| integer | num_points_per_magnitude = -1 |
| real(kind=dp) | freq_max_fit = -1.0_dp |
| real(kind=dp) | regularization_minimax = -1.0_dp |
| real(kind=dp) | stabilize_exp = -1.0_dp |
| real(kind=dp) | eps_filter = -1.0_dp |
| real(kind=dp) | eps_3c_int = -1.0_dp |
| real(kind=dp) | eps_atom_grid_2d_mat = -1.0_dp |
| real(kind=dp) | eps_eigval_mat_s = -1.0_dp |
| real(kind=dp) | eps_eigval_mat_ri = -1.0_dp |
| real(kind=dp) | regularization_ri = -1.0_dp |
| type(cp_fm_type) | fm_s_gamma |
| type(cp_fm_type) | fm_gocc |
| type(cp_fm_type) | fm_gvir |
| type(cp_fm_type), dimension(2) | fm_ks_gamma |
| type(cp_fm_type), dimension(2) | fm_v_xc_gamma |
| type(cp_fm_type), dimension(2) | fm_mo_coeff_gamma |
| type(cp_fm_type), dimension(4) | fm_work_mo |
| type(cp_fm_type) | fm_ri_ri |
| type(cp_fm_type) | fm_chi_gamma_freq |
| type(cp_fm_type) | fm_w_mic_freq |
| type(cp_fm_type) | fm_w_mic_freq_1_extra |
| type(cp_fm_type) | fm_w_mic_freq_1_no_extra |
| type(cp_fm_type) | fm_h_g0w0_gamma |
| type(dbcsr_p_type) | mat_ao_ao |
| type(dbcsr_p_type) | mat_ri_ri |
| type(dbcsr_p_type), dimension(:), pointer | mat_chi_gamma_tau => NULL() |
| type(dbcsr_p_type) | mat_ao_ao_tensor |
| type(dbcsr_p_type) | mat_ri_ri_tensor |
| type(dbcsr_p_type) | mat_sigma_from_gocc_tensor |
| type(dbcsr_p_type) | mat_sigma_from_gvir_tensor |
| type(dbcsr_p_type) | mat_w_mic_time_tensor |
| type(dbt_type) | t_g |
| type(dbt_type) | t_chi |
| type(dbt_type) | t_w |
| type(dbt_type) | t_ri_ao__ao |
| type(dbt_type) | t_ri__ao_ao |
| integer | group_size_tensor = -1 |
| integer | tensor_group_color = -1 |
| integer | num_tensor_groups = -1 |
| integer | diag_group_color = -1 |
| integer | num_diag_groups = -1 |
| integer | min_block_size = -1 |
| real(kind=dp) | input_memory_per_proc_gb = -1.0_dp |
| integer(kind=int_8) | input_memory_per_proc = -1 |
| type(mp_para_env_type), pointer | para_env => NULL() |
| type(mp_para_env_type), pointer | para_env_tensor => NULL() |
| real(kind=dp) | occupation_3c_int = -1.0_dp |
| real(kind=dp) | max_dist_ao_atoms = -1.0_dp |
| real(kind=dp) | safety_factor_memory = -1.0_dp |
| integer, dimension(2) | atoms_i = -1 |
| integer, dimension(2) | atoms_j = -1 |
| integer | n_atom_i = -1 |
| integer | n_intervals_i = -1 |
| integer | n_atom_j = -1 |
| integer | n_intervals_j = -1 |
| integer | n_atom_per_interval_ij = -1 |
| integer | n_intervals_inner_loop_atoms = -1 |
| integer | n_atom_per_il_interval = -1 |
| integer, dimension(:, :), allocatable | i_atom_intervals |
| integer, dimension(:, :), allocatable | j_atom_intervals |
| integer, dimension(:, :), allocatable | inner_loop_atom_intervals |
| integer, dimension(:, :), allocatable | atoms_i_t_group |
| integer, dimension(:, :), allocatable | atoms_j_t_group |
| logical, dimension(:, :), allocatable | skip_sigma_occ |
| logical, dimension(:, :), allocatable | skip_sigma_vir |
| logical, dimension(:), allocatable | read_chi |
| logical, dimension(:), allocatable | calc_chi |
| logical, dimension(:, :), allocatable | sigma_c_exists |
| logical | all_w_exist = .FALSE. |
| logical | sigma_x_exists = .FALSE. |
| character(len=3) | chi_name = "chi" |
| character(len=6) | w_time_name = "W_time" |
| character(len=7) | sigma_x_name = "Sigma_x" |
| character(len=13) | sigma_p_name = "Sigma_pos_tau" |
| character(len=13) | sigma_n_name = "Sigma_neg_tau" |
| character(len=default_string_length) | prefix = "" |
| real(kind=dp) | t1 = -1.0_dp |
| real(kind=dp) | t2 = -1.0_dp |
| integer | unit_nr = -1 |
| type(gto_basis_set_p_type), dimension(:), allocatable | basis_set_ao |
| type(gto_basis_set_p_type), dimension(:), allocatable | basis_set_ri |
| integer, dimension(:), allocatable | sizes_ao |
| integer, dimension(:), allocatable | sizes_ri |
| type(neighbor_list_3c_type) | nl_3c |
| type(libint_potential_type) | ri_metric |
| type(libint_potential_type) | trunc_coulomb |
| real(kind=dp) | energy_window_soc = -1.0_dp |
| type(dbcsr_p_type), dimension(:, :), pointer | mat_v_soc_xyz => NULL() |
| type(cp_fm_type), dimension(3) | fm_v_soc_xyz_mo |
| type(cp_cfm_type) | cfm_ks_spinor_ao_gamma |
| type(cp_cfm_type) | cfm_soc_spinor_ao_gamma |
| type(cp_cfm_type) | cfm_s_spinor_gamma |
| type(band_edges_type) | band_edges_scf_soc |
| type(band_edges_type) | band_edges_g0w0_soc |
| real(kind=dp) | energy_window_dos = -1.0_dp |
| real(kind=dp) | energy_step_dos = -1.0_dp |
| real(kind=dp) | broadening_dos = -1.0_dp |
| integer | int_ldos_xyz = -1 |
| integer, dimension(:), pointer | bin_mesh => NULL() |
| integer | n_bins_max_for_printing = -1 |
| real(kind=dp) | unit_ldos_int_z_inv_ang2_ev = -1.0_dp |
Definition at line 52 of file post_scf_bandstructure_types.F.
| logical post_scf_bandstructure_types::post_scf_bandstructure_type::do_gw = .FALSE. |
Definition at line 55 of file post_scf_bandstructure_types.F.
| logical post_scf_bandstructure_types::post_scf_bandstructure_type::do_soc = .FALSE. |
Definition at line 55 of file post_scf_bandstructure_types.F.
| logical post_scf_bandstructure_types::post_scf_bandstructure_type::do_bs = .FALSE. |
Definition at line 55 of file post_scf_bandstructure_types.F.
| logical post_scf_bandstructure_types::post_scf_bandstructure_type::do_bs_primitive_cell = .FALSE. |
Definition at line 55 of file post_scf_bandstructure_types.F.
| logical post_scf_bandstructure_types::post_scf_bandstructure_type::do_ldos = .FALSE. |
Definition at line 55 of file post_scf_bandstructure_types.F.
| real(kind=dp), dimension(:, :), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::eigenval_scf_gamma |
Definition at line 63 of file post_scf_bandstructure_types.F.
| real(kind=dp), dimension(:, :, :), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::eigenval_scf |
Definition at line 64 of file post_scf_bandstructure_types.F.
| real(kind=dp), dimension(:, :, :), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::eigenval_g0w0 |
Definition at line 64 of file post_scf_bandstructure_types.F.
| real(kind=dp), dimension(:, :, :), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::eigenval_scgw0 |
Definition at line 66 of file post_scf_bandstructure_types.F.
| real(kind=dp), dimension(:, :), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::eigenval_prim_cell_scf |
Definition at line 67 of file post_scf_bandstructure_types.F.
| real(kind=dp), dimension(:, :), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::eigenval_prim_cell_scf_soc |
Definition at line 67 of file post_scf_bandstructure_types.F.
| real(kind=dp), dimension(:, :), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::eigenval_prim_cell_g0w0 |
Definition at line 67 of file post_scf_bandstructure_types.F.
| real(kind=dp), dimension(:, :), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::eigenval_prim_cell_g0w0_soc |
Definition at line 67 of file post_scf_bandstructure_types.F.
| real(kind=dp), dimension(:, :), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::eigenval_scf_soc |
Definition at line 71 of file post_scf_bandstructure_types.F.
| real(kind=dp), dimension(:, :), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::eigenval_g0w0_soc |
Definition at line 71 of file post_scf_bandstructure_types.F.
| type(band_edges_type), dimension(2) post_scf_bandstructure_types::post_scf_bandstructure_type::band_edges_scf_gamma |
Definition at line 73 of file post_scf_bandstructure_types.F.
| type(band_edges_type) post_scf_bandstructure_types::post_scf_bandstructure_type::band_edges_scf |
Definition at line 74 of file post_scf_bandstructure_types.F.
| type(band_edges_type) post_scf_bandstructure_types::post_scf_bandstructure_type::band_edges_g0w0 |
Definition at line 74 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::n_ao = -1 |
Definition at line 78 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::n_ri = -1 |
Definition at line 78 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::n_spin = -1 |
Definition at line 78 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::n_atom = -1 |
Definition at line 78 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::max_ao_bf_per_atom = -1 |
Definition at line 78 of file post_scf_bandstructure_types.F.
| integer, dimension(:), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::i_ao_start_from_atom |
Definition at line 83 of file post_scf_bandstructure_types.F.
| integer, dimension(:), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::i_ao_end_from_atom |
Definition at line 83 of file post_scf_bandstructure_types.F.
| integer, dimension(:), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::i_ri_start_from_atom |
Definition at line 83 of file post_scf_bandstructure_types.F.
| integer, dimension(:), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::i_ri_end_from_atom |
Definition at line 83 of file post_scf_bandstructure_types.F.
| integer, dimension(2) post_scf_bandstructure_types::post_scf_bandstructure_type::n_occ = -1 |
Definition at line 87 of file post_scf_bandstructure_types.F.
| integer, dimension(2) post_scf_bandstructure_types::post_scf_bandstructure_type::n_vir = -1 |
Definition at line 87 of file post_scf_bandstructure_types.F.
| real(kind=dp) post_scf_bandstructure_types::post_scf_bandstructure_type::spin_degeneracy = -1.0_dp |
Definition at line 89 of file post_scf_bandstructure_types.F.
| real(kind=dp), dimension(2) post_scf_bandstructure_types::post_scf_bandstructure_type::e_fermi = -1.0_dp |
Definition at line 90 of file post_scf_bandstructure_types.F.
| integer, dimension(:), pointer post_scf_bandstructure_types::post_scf_bandstructure_type::nkp_grid_dos_input => NULL() |
Definition at line 93 of file post_scf_bandstructure_types.F.
| integer, dimension(3) post_scf_bandstructure_types::post_scf_bandstructure_type::nkp_grid_chi_eps_w_orig = -1 |
Definition at line 94 of file post_scf_bandstructure_types.F.
| integer, dimension(3) post_scf_bandstructure_types::post_scf_bandstructure_type::nkp_grid_chi_eps_w_extra = -1 |
Definition at line 94 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::nkp_chi_eps_w_orig = -1 |
Definition at line 96 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::nkp_chi_eps_w_extra = -1 |
Definition at line 96 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::nkp_chi_eps_w_orig_plus_extra = -1 |
Definition at line 96 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::nkp_chi_eps_w_batch = -1 |
Definition at line 96 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::num_chi_eps_w_batches = -1 |
Definition at line 96 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::size_lattice_sum_v = -1 |
Definition at line 96 of file post_scf_bandstructure_types.F.
| type(kpoint_type), pointer post_scf_bandstructure_types::post_scf_bandstructure_type::kpoints_chi_eps_w => NULL() |
Definition at line 102 of file post_scf_bandstructure_types.F.
| type(kpoint_type), pointer post_scf_bandstructure_types::post_scf_bandstructure_type::kpoints_dos => NULL() |
Definition at line 102 of file post_scf_bandstructure_types.F.
| type(kpoint_type), pointer post_scf_bandstructure_types::post_scf_bandstructure_type::kpoints_bandstructure => NULL() |
Definition at line 102 of file post_scf_bandstructure_types.F.
| logical post_scf_bandstructure_types::post_scf_bandstructure_type::approx_kp_extrapol = .FALSE. |
Definition at line 105 of file post_scf_bandstructure_types.F.
| real(kind=dp) post_scf_bandstructure_types::post_scf_bandstructure_type::wkp_orig = -1.0_dp |
Definition at line 106 of file post_scf_bandstructure_types.F.
| real(kind=dp), dimension(:), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::wkp_s_p |
Definition at line 107 of file post_scf_bandstructure_types.F.
| real(kind=dp), dimension(:), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::wkp_no_extra |
Definition at line 107 of file post_scf_bandstructure_types.F.
| integer, dimension(:), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::l_ri |
Definition at line 109 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::input_kp_bs_npoints = -1 |
Definition at line 110 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::input_kp_bs_n_sp_pts = -1 |
Definition at line 110 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::nkp_bs = -1 |
Definition at line 110 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::nkp_dos = -1 |
Definition at line 110 of file post_scf_bandstructure_types.F.
| real(kind=dp), dimension(:, :), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::xkp_special |
Definition at line 114 of file post_scf_bandstructure_types.F.
| character(len=default_string_length), dimension(:), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::kp_special_name |
Definition at line 115 of file post_scf_bandstructure_types.F.
| integer, dimension(3) post_scf_bandstructure_types::post_scf_bandstructure_type::periodic = -1 |
Definition at line 119 of file post_scf_bandstructure_types.F.
| integer, dimension(3) post_scf_bandstructure_types::post_scf_bandstructure_type::multiple_unit_cell = -1 |
Definition at line 119 of file post_scf_bandstructure_types.F.
| logical post_scf_bandstructure_types::post_scf_bandstructure_type::calculate_bandstructure_of_primitive_cell = .FALSE. |
Definition at line 121 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::n_atom_in_primitive_cell = -1 |
Definition at line 123 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::n_primitive_cells = -1 |
Definition at line 123 of file post_scf_bandstructure_types.F.
| integer, dimension(:), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::atoms_i_primitive_cell |
Definition at line 125 of file post_scf_bandstructure_types.F.
| integer, dimension(:), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::ref_atom_primitive_cell |
Definition at line 125 of file post_scf_bandstructure_types.F.
| integer, dimension(:, :), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::cell_of_i_atom |
Definition at line 127 of file post_scf_bandstructure_types.F.
| real(kind=dp), dimension(3, 3) post_scf_bandstructure_types::post_scf_bandstructure_type::hmat_primitive_cell = -1.0_dp |
Definition at line 128 of file post_scf_bandstructure_types.F.
| real(kind=dp), dimension(3, 3) post_scf_bandstructure_types::post_scf_bandstructure_type::hinv_primitive_cell = -1.0_dp |
Definition at line 128 of file post_scf_bandstructure_types.F.
| real(kind=dp), dimension(3, 3) post_scf_bandstructure_types::post_scf_bandstructure_type::hmat = -1.0_dp |
Definition at line 128 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::num_time_freq_points = -1 |
Definition at line 133 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::num_freq_points_fit = -1 |
Definition at line 133 of file post_scf_bandstructure_types.F.
| real(kind=dp), dimension(:), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::imag_time_points |
Definition at line 135 of file post_scf_bandstructure_types.F.
| real(kind=dp), dimension(:), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::imag_freq_points |
Definition at line 135 of file post_scf_bandstructure_types.F.
| real(kind=dp), dimension(:), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::imag_freq_points_fit |
Definition at line 135 of file post_scf_bandstructure_types.F.
| real(kind=dp), dimension(:, :), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::weights_cos_t_to_w |
Definition at line 138 of file post_scf_bandstructure_types.F.
| real(kind=dp), dimension(:, :), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::weights_cos_w_to_t |
Definition at line 138 of file post_scf_bandstructure_types.F.
| real(kind=dp), dimension(:, :), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::weights_sin_t_to_w |
Definition at line 138 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::nparam_pade = -1 |
Definition at line 141 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::num_points_per_magnitude = -1 |
Definition at line 141 of file post_scf_bandstructure_types.F.
| real(kind=dp) post_scf_bandstructure_types::post_scf_bandstructure_type::freq_max_fit = -1.0_dp |
Definition at line 143 of file post_scf_bandstructure_types.F.
| real(kind=dp) post_scf_bandstructure_types::post_scf_bandstructure_type::regularization_minimax = -1.0_dp |
Definition at line 143 of file post_scf_bandstructure_types.F.
| real(kind=dp) post_scf_bandstructure_types::post_scf_bandstructure_type::stabilize_exp = -1.0_dp |
Definition at line 143 of file post_scf_bandstructure_types.F.
| real(kind=dp) post_scf_bandstructure_types::post_scf_bandstructure_type::eps_filter = -1.0_dp |
Definition at line 148 of file post_scf_bandstructure_types.F.
| real(kind=dp) post_scf_bandstructure_types::post_scf_bandstructure_type::eps_3c_int = -1.0_dp |
Definition at line 148 of file post_scf_bandstructure_types.F.
| real(kind=dp) post_scf_bandstructure_types::post_scf_bandstructure_type::eps_atom_grid_2d_mat = -1.0_dp |
Definition at line 148 of file post_scf_bandstructure_types.F.
| real(kind=dp) post_scf_bandstructure_types::post_scf_bandstructure_type::eps_eigval_mat_s = -1.0_dp |
Definition at line 153 of file post_scf_bandstructure_types.F.
| real(kind=dp) post_scf_bandstructure_types::post_scf_bandstructure_type::eps_eigval_mat_ri = -1.0_dp |
Definition at line 153 of file post_scf_bandstructure_types.F.
| real(kind=dp) post_scf_bandstructure_types::post_scf_bandstructure_type::regularization_ri = -1.0_dp |
Definition at line 153 of file post_scf_bandstructure_types.F.
| type(cp_fm_type) post_scf_bandstructure_types::post_scf_bandstructure_type::fm_s_gamma |
Definition at line 158 of file post_scf_bandstructure_types.F.
| type(cp_fm_type) post_scf_bandstructure_types::post_scf_bandstructure_type::fm_gocc |
Definition at line 158 of file post_scf_bandstructure_types.F.
| type(cp_fm_type) post_scf_bandstructure_types::post_scf_bandstructure_type::fm_gvir |
Definition at line 158 of file post_scf_bandstructure_types.F.
| type(cp_fm_type), dimension(2) post_scf_bandstructure_types::post_scf_bandstructure_type::fm_ks_gamma |
Definition at line 161 of file post_scf_bandstructure_types.F.
| type(cp_fm_type), dimension(2) post_scf_bandstructure_types::post_scf_bandstructure_type::fm_v_xc_gamma |
Definition at line 161 of file post_scf_bandstructure_types.F.
| type(cp_fm_type), dimension(2) post_scf_bandstructure_types::post_scf_bandstructure_type::fm_mo_coeff_gamma |
Definition at line 161 of file post_scf_bandstructure_types.F.
| type(cp_fm_type), dimension(4) post_scf_bandstructure_types::post_scf_bandstructure_type::fm_work_mo |
Definition at line 164 of file post_scf_bandstructure_types.F.
| type(cp_fm_type) post_scf_bandstructure_types::post_scf_bandstructure_type::fm_ri_ri |
Definition at line 165 of file post_scf_bandstructure_types.F.
| type(cp_fm_type) post_scf_bandstructure_types::post_scf_bandstructure_type::fm_chi_gamma_freq |
Definition at line 165 of file post_scf_bandstructure_types.F.
| type(cp_fm_type) post_scf_bandstructure_types::post_scf_bandstructure_type::fm_w_mic_freq |
Definition at line 165 of file post_scf_bandstructure_types.F.
| type(cp_fm_type) post_scf_bandstructure_types::post_scf_bandstructure_type::fm_w_mic_freq_1_extra |
Definition at line 165 of file post_scf_bandstructure_types.F.
| type(cp_fm_type) post_scf_bandstructure_types::post_scf_bandstructure_type::fm_w_mic_freq_1_no_extra |
Definition at line 165 of file post_scf_bandstructure_types.F.
| type(cp_fm_type) post_scf_bandstructure_types::post_scf_bandstructure_type::fm_h_g0w0_gamma |
Definition at line 165 of file post_scf_bandstructure_types.F.
| type(dbcsr_p_type) post_scf_bandstructure_types::post_scf_bandstructure_type::mat_ao_ao |
Definition at line 173 of file post_scf_bandstructure_types.F.
| type(dbcsr_p_type) post_scf_bandstructure_types::post_scf_bandstructure_type::mat_ri_ri |
Definition at line 173 of file post_scf_bandstructure_types.F.
| type(dbcsr_p_type), dimension(:), pointer post_scf_bandstructure_types::post_scf_bandstructure_type::mat_chi_gamma_tau => NULL() |
Definition at line 175 of file post_scf_bandstructure_types.F.
| type(dbcsr_p_type) post_scf_bandstructure_types::post_scf_bandstructure_type::mat_ao_ao_tensor |
Definition at line 178 of file post_scf_bandstructure_types.F.
| type(dbcsr_p_type) post_scf_bandstructure_types::post_scf_bandstructure_type::mat_ri_ri_tensor |
Definition at line 178 of file post_scf_bandstructure_types.F.
| type(dbcsr_p_type) post_scf_bandstructure_types::post_scf_bandstructure_type::mat_sigma_from_gocc_tensor |
Definition at line 178 of file post_scf_bandstructure_types.F.
| type(dbcsr_p_type) post_scf_bandstructure_types::post_scf_bandstructure_type::mat_sigma_from_gvir_tensor |
Definition at line 178 of file post_scf_bandstructure_types.F.
| type(dbcsr_p_type) post_scf_bandstructure_types::post_scf_bandstructure_type::mat_w_mic_time_tensor |
Definition at line 178 of file post_scf_bandstructure_types.F.
| type(dbt_type) post_scf_bandstructure_types::post_scf_bandstructure_type::t_g |
Definition at line 185 of file post_scf_bandstructure_types.F.
| type(dbt_type) post_scf_bandstructure_types::post_scf_bandstructure_type::t_chi |
Definition at line 185 of file post_scf_bandstructure_types.F.
| type(dbt_type) post_scf_bandstructure_types::post_scf_bandstructure_type::t_w |
Definition at line 185 of file post_scf_bandstructure_types.F.
| type(dbt_type) post_scf_bandstructure_types::post_scf_bandstructure_type::t_ri_ao__ao |
Definition at line 185 of file post_scf_bandstructure_types.F.
| type(dbt_type) post_scf_bandstructure_types::post_scf_bandstructure_type::t_ri__ao_ao |
Definition at line 185 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::group_size_tensor = -1 |
Definition at line 192 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::tensor_group_color = -1 |
Definition at line 192 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::num_tensor_groups = -1 |
Definition at line 192 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::diag_group_color = -1 |
Definition at line 192 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::num_diag_groups = -1 |
Definition at line 192 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::min_block_size = -1 |
Definition at line 192 of file post_scf_bandstructure_types.F.
| real(kind=dp) post_scf_bandstructure_types::post_scf_bandstructure_type::input_memory_per_proc_gb = -1.0_dp |
Definition at line 198 of file post_scf_bandstructure_types.F.
| integer(kind=int_8) post_scf_bandstructure_types::post_scf_bandstructure_type::input_memory_per_proc = -1 |
Definition at line 199 of file post_scf_bandstructure_types.F.
| type(mp_para_env_type), pointer post_scf_bandstructure_types::post_scf_bandstructure_type::para_env => NULL() |
Definition at line 200 of file post_scf_bandstructure_types.F.
| type(mp_para_env_type), pointer post_scf_bandstructure_types::post_scf_bandstructure_type::para_env_tensor => NULL() |
Definition at line 200 of file post_scf_bandstructure_types.F.
| real(kind=dp) post_scf_bandstructure_types::post_scf_bandstructure_type::occupation_3c_int = -1.0_dp |
Definition at line 202 of file post_scf_bandstructure_types.F.
| real(kind=dp) post_scf_bandstructure_types::post_scf_bandstructure_type::max_dist_ao_atoms = -1.0_dp |
Definition at line 202 of file post_scf_bandstructure_types.F.
| real(kind=dp) post_scf_bandstructure_types::post_scf_bandstructure_type::safety_factor_memory = -1.0_dp |
Definition at line 202 of file post_scf_bandstructure_types.F.
| integer, dimension(2) post_scf_bandstructure_types::post_scf_bandstructure_type::atoms_i = -1 |
Definition at line 206 of file post_scf_bandstructure_types.F.
| integer, dimension(2) post_scf_bandstructure_types::post_scf_bandstructure_type::atoms_j = -1 |
Definition at line 206 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::n_atom_i = -1 |
Definition at line 208 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::n_intervals_i = -1 |
Definition at line 208 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::n_atom_j = -1 |
Definition at line 208 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::n_intervals_j = -1 |
Definition at line 208 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::n_atom_per_interval_ij = -1 |
Definition at line 208 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::n_intervals_inner_loop_atoms = -1 |
Definition at line 208 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::n_atom_per_il_interval = -1 |
Definition at line 208 of file post_scf_bandstructure_types.F.
| integer, dimension(:, :), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::i_atom_intervals |
Definition at line 215 of file post_scf_bandstructure_types.F.
| integer, dimension(:, :), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::j_atom_intervals |
Definition at line 215 of file post_scf_bandstructure_types.F.
| integer, dimension(:, :), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::inner_loop_atom_intervals |
Definition at line 215 of file post_scf_bandstructure_types.F.
| integer, dimension(:, :), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::atoms_i_t_group |
Definition at line 215 of file post_scf_bandstructure_types.F.
| integer, dimension(:, :), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::atoms_j_t_group |
Definition at line 215 of file post_scf_bandstructure_types.F.
| logical, dimension(:, :), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::skip_sigma_occ |
Definition at line 220 of file post_scf_bandstructure_types.F.
| logical, dimension(:, :), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::skip_sigma_vir |
Definition at line 220 of file post_scf_bandstructure_types.F.
| logical, dimension(:), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::read_chi |
Definition at line 224 of file post_scf_bandstructure_types.F.
| logical, dimension(:), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::calc_chi |
Definition at line 224 of file post_scf_bandstructure_types.F.
| logical, dimension(:, :), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::sigma_c_exists |
Definition at line 226 of file post_scf_bandstructure_types.F.
| logical post_scf_bandstructure_types::post_scf_bandstructure_type::all_w_exist = .FALSE. |
Definition at line 227 of file post_scf_bandstructure_types.F.
| logical post_scf_bandstructure_types::post_scf_bandstructure_type::sigma_x_exists = .FALSE. |
Definition at line 227 of file post_scf_bandstructure_types.F.
| character(len=3) post_scf_bandstructure_types::post_scf_bandstructure_type::chi_name = "chi" |
Definition at line 229 of file post_scf_bandstructure_types.F.
| character(len=6) post_scf_bandstructure_types::post_scf_bandstructure_type::w_time_name = "W_time" |
Definition at line 230 of file post_scf_bandstructure_types.F.
| character(len=7) post_scf_bandstructure_types::post_scf_bandstructure_type::sigma_x_name = "Sigma_x" |
Definition at line 231 of file post_scf_bandstructure_types.F.
| character(len=13) post_scf_bandstructure_types::post_scf_bandstructure_type::sigma_p_name = "Sigma_pos_tau" |
Definition at line 232 of file post_scf_bandstructure_types.F.
| character(len=13) post_scf_bandstructure_types::post_scf_bandstructure_type::sigma_n_name = "Sigma_neg_tau" |
Definition at line 232 of file post_scf_bandstructure_types.F.
| character(len=default_string_length) post_scf_bandstructure_types::post_scf_bandstructure_type::prefix = "" |
Definition at line 234 of file post_scf_bandstructure_types.F.
| real(kind=dp) post_scf_bandstructure_types::post_scf_bandstructure_type::t1 = -1.0_dp |
Definition at line 236 of file post_scf_bandstructure_types.F.
| real(kind=dp) post_scf_bandstructure_types::post_scf_bandstructure_type::t2 = -1.0_dp |
Definition at line 236 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::unit_nr = -1 |
Definition at line 238 of file post_scf_bandstructure_types.F.
| type(gto_basis_set_p_type), dimension(:), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::basis_set_ao |
Definition at line 241 of file post_scf_bandstructure_types.F.
| type(gto_basis_set_p_type), dimension(:), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::basis_set_ri |
Definition at line 241 of file post_scf_bandstructure_types.F.
| integer, dimension(:), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::sizes_ao |
Definition at line 244 of file post_scf_bandstructure_types.F.
| integer, dimension(:), allocatable post_scf_bandstructure_types::post_scf_bandstructure_type::sizes_ri |
Definition at line 244 of file post_scf_bandstructure_types.F.
| type(neighbor_list_3c_type) post_scf_bandstructure_types::post_scf_bandstructure_type::nl_3c |
Definition at line 246 of file post_scf_bandstructure_types.F.
| type(libint_potential_type) post_scf_bandstructure_types::post_scf_bandstructure_type::ri_metric |
Definition at line 247 of file post_scf_bandstructure_types.F.
| type(libint_potential_type) post_scf_bandstructure_types::post_scf_bandstructure_type::trunc_coulomb |
Definition at line 247 of file post_scf_bandstructure_types.F.
| real(kind=dp) post_scf_bandstructure_types::post_scf_bandstructure_type::energy_window_soc = -1.0_dp |
Definition at line 251 of file post_scf_bandstructure_types.F.
| type(dbcsr_p_type), dimension(:, :), pointer post_scf_bandstructure_types::post_scf_bandstructure_type::mat_v_soc_xyz => NULL() |
Definition at line 252 of file post_scf_bandstructure_types.F.
| type(cp_fm_type), dimension(3) post_scf_bandstructure_types::post_scf_bandstructure_type::fm_v_soc_xyz_mo |
Definition at line 253 of file post_scf_bandstructure_types.F.
| type(cp_cfm_type) post_scf_bandstructure_types::post_scf_bandstructure_type::cfm_ks_spinor_ao_gamma |
Definition at line 254 of file post_scf_bandstructure_types.F.
| type(cp_cfm_type) post_scf_bandstructure_types::post_scf_bandstructure_type::cfm_soc_spinor_ao_gamma |
Definition at line 254 of file post_scf_bandstructure_types.F.
| type(cp_cfm_type) post_scf_bandstructure_types::post_scf_bandstructure_type::cfm_s_spinor_gamma |
Definition at line 254 of file post_scf_bandstructure_types.F.
| type(band_edges_type) post_scf_bandstructure_types::post_scf_bandstructure_type::band_edges_scf_soc |
Definition at line 257 of file post_scf_bandstructure_types.F.
| type(band_edges_type) post_scf_bandstructure_types::post_scf_bandstructure_type::band_edges_g0w0_soc |
Definition at line 257 of file post_scf_bandstructure_types.F.
| real(kind=dp) post_scf_bandstructure_types::post_scf_bandstructure_type::energy_window_dos = -1.0_dp |
Definition at line 261 of file post_scf_bandstructure_types.F.
| real(kind=dp) post_scf_bandstructure_types::post_scf_bandstructure_type::energy_step_dos = -1.0_dp |
Definition at line 261 of file post_scf_bandstructure_types.F.
| real(kind=dp) post_scf_bandstructure_types::post_scf_bandstructure_type::broadening_dos = -1.0_dp |
Definition at line 261 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::int_ldos_xyz = -1 |
Definition at line 266 of file post_scf_bandstructure_types.F.
| integer, dimension(:), pointer post_scf_bandstructure_types::post_scf_bandstructure_type::bin_mesh => NULL() |
Definition at line 267 of file post_scf_bandstructure_types.F.
| integer post_scf_bandstructure_types::post_scf_bandstructure_type::n_bins_max_for_printing = -1 |
Definition at line 268 of file post_scf_bandstructure_types.F.
| real(kind=dp) post_scf_bandstructure_types::post_scf_bandstructure_type::unit_ldos_int_z_inv_ang2_ev = -1.0_dp |
Definition at line 269 of file post_scf_bandstructure_types.F.
1.9.8