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bse_types::bse_env_type Type Reference

Settings of the &BSE section (read_bse_section, re-read by prepare_bse_env, normalised in place by adapt_BSE_input_params) and the state prepare_bse_env fills for bse_solve. More...

Data Fields

integer bse_spin_config = 0
integer bse_diag_method = 0
integer flag_tda = 0
integer num_exc_en = 0
integer num_print_exc = 0
integer num_print_exc_descr = 0
integer screening_method = 0
integer num_buffer_states = 0
integer block_size = 0
integer num_guess_transitions = 0
integer max_subspace_factor = 0
integer matvec_block_columns = -1
integer memory_check = 0
integer max_iter = 0
integer convergence_criterion = 0
integer preconditioner = 0
integer abba_solver = 0
real(kind=dp) eps_res = 0.0_dp
real(kind=dp) memory_budget_gb = 0.0_dp
real(kind=dp) eps_energy = 0.0_dp
real(kind=dp) eps_x = 0.0_dp
real(kind=dp) screening_factor = 0.0_dp
real(kind=dp) bse_cutoff_occ = 0.0_dp
real(kind=dp) bse_cutoff_empty = 0.0_dp
logical do_bse = .FALSE.
logical bse_debug_print = .FALSE.
logical print_directional_exc_descr = .FALSE.
logical print_directional_crosscorrelation = .FALSE.
logical use_ks_energies = .FALSE.
real(kind=dp) bse_spectrum_freq_step_size = 0.0_dp
real(kind=dp) bse_spectrum_freq_start = 0.0_dp
real(kind=dp) bse_spectrum_freq_end = 0.0_dp
logical bse_print_spectrum = .FALSE.
real(kind=dp), dimension(:), pointer bse_eta_spectrum_list => NULL()
logical do_nto_analysis = .FALSE.
logical explicit_nto_list = .FALSE.
real(kind=dp) eps_nto_eigval = 0.0_dp
real(kind=dp) eps_nto_osc_str = 0.0_dp
integer num_print_exc_ntos = 0
integer, dimension(:), pointer bse_nto_state_list => NULL()
integer, dimension(:), allocatable bse_nto_state_list_final
type(section_vals_type), pointer bse_section => NULL()
logical do_tda = .FALSE.
logical do_abba = .FALSE.
logical do_fulldiag = .FALSE.
logical do_iterdiag = .FALSE.
integer nspins = 0
integer dimen_ri = 0
integer dimen_ri_red = 0
integer n_ov_joint = 0
integer gw_corr_lev_occ = 0
integer, dimension(:), allocatable homo_red
integer, dimension(:), allocatable virt_red
integer, dimension(:), allocatable homo_full
integer, dimension(:), allocatable gw_corr_lev_virt
real(kind=dp), dimension(:, :), allocatable eigenval_dft
real(kind=dp), dimension(:, :), allocatable eigenval_qp
type(cp_fm_type), dimension(:), allocatable fm_s_ia
type(cp_fm_type), dimension(:), allocatable fm_s_ij
type(cp_fm_type), dimension(:), allocatable fm_s_ab
type(cp_fm_type), dimension(:), allocatable fm_s_bar_ia
type(cp_fm_type), dimension(:), allocatable fm_s_bar_ij
type(cp_fm_type) fm_eps_inv = cp_fm_type()
type(dbcsr_p_type), dimension(:), pointer matrix_dipole_ao => NULL()
type(dbcsr_p_type), dimension(:), pointer matrix_quadpole_ao => NULL()
real(kind=dp), dimension(3) multipole_ref_point = 0.0_dp
type(mp_para_env_type), pointer para_env => NULL()
type(qs_subsys_type), pointer subsys => NULL()
type(pw_env_type), pointer pw_env => NULL()
type(dft_control_type), pointer dft_control => NULL()
type(mo_set_type), dimension(:), pointer mos => NULL()
type(excited_energy_type), pointer exstate_env => NULL()

Detailed Description

Settings of the &BSE section (read_bse_section, re-read by prepare_bse_env, normalised in place by adapt_BSE_input_params) and the state prepare_bse_env fills for bse_solve.

Definition at line 41 of file bse_types.F.

Field Documentation

◆ bse_spin_config

integer bse_types::bse_env_type::bse_spin_config = 0

Definition at line 43 of file bse_types.F.

◆ bse_diag_method

integer bse_types::bse_env_type::bse_diag_method = 0

Definition at line 43 of file bse_types.F.

◆ flag_tda

integer bse_types::bse_env_type::flag_tda = 0

Definition at line 43 of file bse_types.F.

◆ num_exc_en

integer bse_types::bse_env_type::num_exc_en = 0

Definition at line 43 of file bse_types.F.

◆ num_print_exc

integer bse_types::bse_env_type::num_print_exc = 0

Definition at line 43 of file bse_types.F.

◆ num_print_exc_descr

integer bse_types::bse_env_type::num_print_exc_descr = 0

Definition at line 43 of file bse_types.F.

◆ screening_method

integer bse_types::bse_env_type::screening_method = 0

Definition at line 43 of file bse_types.F.

◆ num_buffer_states

integer bse_types::bse_env_type::num_buffer_states = 0

Definition at line 43 of file bse_types.F.

◆ block_size

integer bse_types::bse_env_type::block_size = 0

Definition at line 43 of file bse_types.F.

◆ num_guess_transitions

integer bse_types::bse_env_type::num_guess_transitions = 0

Definition at line 43 of file bse_types.F.

◆ max_subspace_factor

integer bse_types::bse_env_type::max_subspace_factor = 0

Definition at line 43 of file bse_types.F.

◆ matvec_block_columns

integer bse_types::bse_env_type::matvec_block_columns = -1

Definition at line 43 of file bse_types.F.

◆ memory_check

integer bse_types::bse_env_type::memory_check = 0

Definition at line 43 of file bse_types.F.

◆ max_iter

integer bse_types::bse_env_type::max_iter = 0

Definition at line 43 of file bse_types.F.

◆ convergence_criterion

integer bse_types::bse_env_type::convergence_criterion = 0

Definition at line 43 of file bse_types.F.

◆ preconditioner

integer bse_types::bse_env_type::preconditioner = 0

Definition at line 43 of file bse_types.F.

◆ abba_solver

integer bse_types::bse_env_type::abba_solver = 0

Definition at line 43 of file bse_types.F.

◆ eps_res

real(kind=dp) bse_types::bse_env_type::eps_res = 0.0_dp

Definition at line 60 of file bse_types.F.

◆ memory_budget_gb

real(kind=dp) bse_types::bse_env_type::memory_budget_gb = 0.0_dp

Definition at line 60 of file bse_types.F.

◆ eps_energy

real(kind=dp) bse_types::bse_env_type::eps_energy = 0.0_dp

Definition at line 60 of file bse_types.F.

◆ eps_x

real(kind=dp) bse_types::bse_env_type::eps_x = 0.0_dp

Definition at line 60 of file bse_types.F.

◆ screening_factor

real(kind=dp) bse_types::bse_env_type::screening_factor = 0.0_dp

Definition at line 60 of file bse_types.F.

◆ bse_cutoff_occ

real(kind=dp) bse_types::bse_env_type::bse_cutoff_occ = 0.0_dp

Definition at line 60 of file bse_types.F.

◆ bse_cutoff_empty

real(kind=dp) bse_types::bse_env_type::bse_cutoff_empty = 0.0_dp

Definition at line 60 of file bse_types.F.

◆ do_bse

logical bse_types::bse_env_type::do_bse = .FALSE.

Definition at line 67 of file bse_types.F.

◆ bse_debug_print

logical bse_types::bse_env_type::bse_debug_print = .FALSE.

Definition at line 67 of file bse_types.F.

◆ print_directional_exc_descr

logical bse_types::bse_env_type::print_directional_exc_descr = .FALSE.

Definition at line 67 of file bse_types.F.

◆ print_directional_crosscorrelation

logical bse_types::bse_env_type::print_directional_crosscorrelation = .FALSE.

Definition at line 67 of file bse_types.F.

◆ use_ks_energies

logical bse_types::bse_env_type::use_ks_energies = .FALSE.

Definition at line 67 of file bse_types.F.

◆ bse_spectrum_freq_step_size

real(kind=dp) bse_types::bse_env_type::bse_spectrum_freq_step_size = 0.0_dp

Definition at line 73 of file bse_types.F.

◆ bse_spectrum_freq_start

real(kind=dp) bse_types::bse_env_type::bse_spectrum_freq_start = 0.0_dp

Definition at line 73 of file bse_types.F.

◆ bse_spectrum_freq_end

real(kind=dp) bse_types::bse_env_type::bse_spectrum_freq_end = 0.0_dp

Definition at line 73 of file bse_types.F.

◆ bse_print_spectrum

logical bse_types::bse_env_type::bse_print_spectrum = .FALSE.

Definition at line 76 of file bse_types.F.

◆ bse_eta_spectrum_list

real(kind=dp), dimension(:), pointer bse_types::bse_env_type::bse_eta_spectrum_list => NULL()

Definition at line 77 of file bse_types.F.

◆ do_nto_analysis

logical bse_types::bse_env_type::do_nto_analysis = .FALSE.

Definition at line 80 of file bse_types.F.

◆ explicit_nto_list

logical bse_types::bse_env_type::explicit_nto_list = .FALSE.

Definition at line 80 of file bse_types.F.

◆ eps_nto_eigval

real(kind=dp) bse_types::bse_env_type::eps_nto_eigval = 0.0_dp

Definition at line 82 of file bse_types.F.

◆ eps_nto_osc_str

real(kind=dp) bse_types::bse_env_type::eps_nto_osc_str = 0.0_dp

Definition at line 82 of file bse_types.F.

◆ num_print_exc_ntos

integer bse_types::bse_env_type::num_print_exc_ntos = 0

Definition at line 84 of file bse_types.F.

◆ bse_nto_state_list

integer, dimension(:), pointer bse_types::bse_env_type::bse_nto_state_list => NULL()

Definition at line 85 of file bse_types.F.

◆ bse_nto_state_list_final

integer, dimension(:), allocatable bse_types::bse_env_type::bse_nto_state_list_final

Definition at line 86 of file bse_types.F.

◆ bse_section

type(section_vals_type), pointer bse_types::bse_env_type::bse_section => NULL()

Definition at line 87 of file bse_types.F.

◆ do_tda

logical bse_types::bse_env_type::do_tda = .FALSE.

Definition at line 89 of file bse_types.F.

◆ do_abba

logical bse_types::bse_env_type::do_abba = .FALSE.

Definition at line 89 of file bse_types.F.

◆ do_fulldiag

logical bse_types::bse_env_type::do_fulldiag = .FALSE.

Definition at line 89 of file bse_types.F.

◆ do_iterdiag

logical bse_types::bse_env_type::do_iterdiag = .FALSE.

Definition at line 89 of file bse_types.F.

◆ nspins

integer bse_types::bse_env_type::nspins = 0

Definition at line 93 of file bse_types.F.

◆ dimen_ri

integer bse_types::bse_env_type::dimen_ri = 0

Definition at line 93 of file bse_types.F.

◆ dimen_ri_red

integer bse_types::bse_env_type::dimen_ri_red = 0

Definition at line 93 of file bse_types.F.

◆ n_ov_joint

integer bse_types::bse_env_type::n_ov_joint = 0

Definition at line 93 of file bse_types.F.

◆ gw_corr_lev_occ

integer bse_types::bse_env_type::gw_corr_lev_occ = 0

Definition at line 93 of file bse_types.F.

◆ homo_red

integer, dimension(:), allocatable bse_types::bse_env_type::homo_red

Definition at line 100 of file bse_types.F.

◆ virt_red

integer, dimension(:), allocatable bse_types::bse_env_type::virt_red

Definition at line 100 of file bse_types.F.

◆ homo_full

integer, dimension(:), allocatable bse_types::bse_env_type::homo_full

Definition at line 100 of file bse_types.F.

◆ gw_corr_lev_virt

integer, dimension(:), allocatable bse_types::bse_env_type::gw_corr_lev_virt

Definition at line 100 of file bse_types.F.

◆ eigenval_dft

real(kind=dp), dimension(:, :), allocatable bse_types::bse_env_type::eigenval_dft

Definition at line 103 of file bse_types.F.

◆ eigenval_qp

real(kind=dp), dimension(:, :), allocatable bse_types::bse_env_type::eigenval_qp

Definition at line 103 of file bse_types.F.

◆ fm_s_ia

type(cp_fm_type), dimension(:), allocatable bse_types::bse_env_type::fm_s_ia

Definition at line 105 of file bse_types.F.

◆ fm_s_ij

type(cp_fm_type), dimension(:), allocatable bse_types::bse_env_type::fm_s_ij

Definition at line 105 of file bse_types.F.

◆ fm_s_ab

type(cp_fm_type), dimension(:), allocatable bse_types::bse_env_type::fm_s_ab

Definition at line 105 of file bse_types.F.

◆ fm_s_bar_ia

type(cp_fm_type), dimension(:), allocatable bse_types::bse_env_type::fm_s_bar_ia

Definition at line 105 of file bse_types.F.

◆ fm_s_bar_ij

type(cp_fm_type), dimension(:), allocatable bse_types::bse_env_type::fm_s_bar_ij

Definition at line 105 of file bse_types.F.

◆ fm_eps_inv

type(cp_fm_type) bse_types::bse_env_type::fm_eps_inv = cp_fm_type()

Definition at line 107 of file bse_types.F.

◆ matrix_dipole_ao

type(dbcsr_p_type), dimension(:), pointer bse_types::bse_env_type::matrix_dipole_ao => NULL()

Definition at line 110 of file bse_types.F.

◆ matrix_quadpole_ao

type(dbcsr_p_type), dimension(:), pointer bse_types::bse_env_type::matrix_quadpole_ao => NULL()

Definition at line 110 of file bse_types.F.

◆ multipole_ref_point

real(kind=dp), dimension(3) bse_types::bse_env_type::multipole_ref_point = 0.0_dp

Definition at line 112 of file bse_types.F.

◆ para_env

type(mp_para_env_type), pointer bse_types::bse_env_type::para_env => NULL()

Definition at line 114 of file bse_types.F.

◆ subsys

type(qs_subsys_type), pointer bse_types::bse_env_type::subsys => NULL()

Definition at line 115 of file bse_types.F.

◆ pw_env

type(pw_env_type), pointer bse_types::bse_env_type::pw_env => NULL()

Definition at line 116 of file bse_types.F.

◆ dft_control

type(dft_control_type), pointer bse_types::bse_env_type::dft_control => NULL()

Definition at line 117 of file bse_types.F.

◆ mos

type(mo_set_type), dimension(:), pointer bse_types::bse_env_type::mos => NULL()

Definition at line 118 of file bse_types.F.

◆ exstate_env

type(excited_energy_type), pointer bse_types::bse_env_type::exstate_env => NULL()

Definition at line 119 of file bse_types.F.

The documentation for this type was generated from the following file: