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Data Fields
xas_tdp_types::xas_tdp_control_type Type Reference

Type containing control information for TDP XAS calculations. More...

Data Fields

integer define_excited = 0
 
integer dipole_form = 0
 
integer n_search = 0
 
integer n_excited = 0
 
integer ot_max_iter = 0
 
real(dp) e_range = 0.0_dp
 
real(dp) sx = 0.0_dp
 
real(dp) eps_range = 0.0_dp
 
real(dp) eps_screen = 0.0_dp
 
real(dp) eps_pgf = 0.0_dp
 
real(dp) eps_filter = 0.0_dp
 
real(dp) ot_eps_iter = 0.0_dp
 
type(libint_potential_type) x_potential = libint_potential_type()
 
type(libint_potential_type) ri_m_potential = libint_potential_type()
 
real(dp) ri_radius = 0.0_dp
 
logical do_ot = .FALSE.
 
logical do_hfx = .FALSE.
 
logical do_xc = .FALSE.
 
logical do_coulomb = .FALSE.
 
logical do_ri_metric = .FALSE.
 
logical check_only = .FALSE.
 
logical tamm_dancoff = .FALSE.
 
logical do_quad = .FALSE.
 
logical xyz_dip = .FALSE.
 
logical do_loc = .FALSE.
 
logical do_uks = .FALSE.
 
logical do_roks = .FALSE.
 
logical do_soc = .FALSE.
 
logical do_singlet = .FALSE.
 
logical do_triplet = .FALSE.
 
logical do_spin_cons = .FALSE.
 
logical do_spin_flip = .FALSE.
 
logical is_periodic = .FALSE.
 
integer, dimension(:), pointer list_ex_atoms => NULL()
 
character(len=default_string_length), dimension(:), pointer list_ex_kinds => NULL()
 
integer, dimension(:, :), pointer state_types => NULL()
 
type(section_vals_type), pointer loc_subsection => NULL()
 
type(section_vals_type), pointer print_loc_subsection => NULL()
 
character(len=default_string_length), dimension(:, :), pointer grid_info => NULL()
 
type(qs_ot_settings_type), pointer ot_settings => NULL()
 
logical do_gw2x = .FALSE.
 
logical xps_only = .FALSE.
 
real(dp) gw2x_eps = 0.0_dp
 
logical pseudo_canonical = .FALSE.
 
integer max_gw2x_iter = 0
 
real(dp) c_os = 0.0_dp
 
real(dp) c_ss = 0.0_dp
 
integer batch_size = 0
 

Detailed Description

Type containing control information for TDP XAS calculations.

Parameters
define_excitedwhether excited atoms are chosen by kind or index
dipole_formwhether the dipole moment is computed in the length or velocity representation
n_search# of lowest energy MOs to search for donor orbitals
check_onlywhether a check run for donor MOs is conducted
do_hfxwhether exact exchange is included
do_xcwheter xc functional(s) is(are) included (libxc)
do_coulombwhether the coulomb kernel is computed, .FALSE. if no xc nor hfx => normal dft
sxthe scaling applied to exact exchange
x_potentialthe potential used for exact exchange (incl. cutoff, t_c_file, omega)
ri_m_potentialthe potential used for exact exchange RI metric
do_ri_metricwhether a metric is used fir the RI
eps_rangethe threshold to determine the effective range of the short range operator
eps_pgfthe threshold to determine the extent of all pgf in the method
eps_filterthreshold for dbcsr operations
ri_radiusthe radius of the sphere defining the neighbors in the RI projection of the dens
tamm_dancoffwhether the calculations should be done in the Tamm-Dancoff approximation
do_quadwhether the electric quadrupole transition moments should be computed
list_ex_atomslist of excited atom indices, kept empty if define_excited=by_kind
list_ex_kindslist of excited atom kinds, kept empty if define_excited=by_index
do_locwhether the core MOs should be localized
do_ukswhether the calculation is spin-unrestricted
do_rokswhether the calculation is restricted open-shell
do_singletwhether singlet excitations should be computed
do_tripletwhether triplet excitations should be computed
do_spin_conswhether spin-conserving excitation (for open-shell) should be computed
do_spin_flipwhether spin-flip excitation (for open-shell) should be computed
do_socwhether spin-orbit coupling should be included
n_excitedthe number of excited states to compute
e_rangethe energy range where to look for eigenvalues
state_typescolumns correspond to the states to excite for each atom kind/index the number of rows is the number of times the keyword is repeated
grid_infothe information about the atomic grids used for the xc kernel integrals
is_periodicself-explanatory
ot_settingssettings for the iterative OT solver
do_otwhether iterative OT solver should be used
ot_max_itermaximum number ot OT iteration allowed
ot_eps_iterconvergence threshold for OT diagonalization

Definition at line 102 of file xas_tdp_types.F.

Field Documentation

◆ define_excited

integer xas_tdp_types::xas_tdp_control_type::define_excited = 0

Definition at line 103 of file xas_tdp_types.F.

◆ dipole_form

integer xas_tdp_types::xas_tdp_control_type::dipole_form = 0

Definition at line 104 of file xas_tdp_types.F.

◆ n_search

integer xas_tdp_types::xas_tdp_control_type::n_search = 0

Definition at line 105 of file xas_tdp_types.F.

◆ n_excited

integer xas_tdp_types::xas_tdp_control_type::n_excited = 0

Definition at line 106 of file xas_tdp_types.F.

◆ ot_max_iter

integer xas_tdp_types::xas_tdp_control_type::ot_max_iter = 0

Definition at line 107 of file xas_tdp_types.F.

◆ e_range

real(dp) xas_tdp_types::xas_tdp_control_type::e_range = 0.0_dp

Definition at line 108 of file xas_tdp_types.F.

◆ sx

real(dp) xas_tdp_types::xas_tdp_control_type::sx = 0.0_dp

Definition at line 109 of file xas_tdp_types.F.

◆ eps_range

real(dp) xas_tdp_types::xas_tdp_control_type::eps_range = 0.0_dp

Definition at line 110 of file xas_tdp_types.F.

◆ eps_screen

real(dp) xas_tdp_types::xas_tdp_control_type::eps_screen = 0.0_dp

Definition at line 111 of file xas_tdp_types.F.

◆ eps_pgf

real(dp) xas_tdp_types::xas_tdp_control_type::eps_pgf = 0.0_dp

Definition at line 112 of file xas_tdp_types.F.

◆ eps_filter

real(dp) xas_tdp_types::xas_tdp_control_type::eps_filter = 0.0_dp

Definition at line 113 of file xas_tdp_types.F.

◆ ot_eps_iter

real(dp) xas_tdp_types::xas_tdp_control_type::ot_eps_iter = 0.0_dp

Definition at line 114 of file xas_tdp_types.F.

◆ x_potential

type(libint_potential_type) xas_tdp_types::xas_tdp_control_type::x_potential = libint_potential_type()

Definition at line 115 of file xas_tdp_types.F.

◆ ri_m_potential

type(libint_potential_type) xas_tdp_types::xas_tdp_control_type::ri_m_potential = libint_potential_type()

Definition at line 116 of file xas_tdp_types.F.

◆ ri_radius

real(dp) xas_tdp_types::xas_tdp_control_type::ri_radius = 0.0_dp

Definition at line 117 of file xas_tdp_types.F.

◆ do_ot

logical xas_tdp_types::xas_tdp_control_type::do_ot = .FALSE.

Definition at line 118 of file xas_tdp_types.F.

◆ do_hfx

logical xas_tdp_types::xas_tdp_control_type::do_hfx = .FALSE.

Definition at line 119 of file xas_tdp_types.F.

◆ do_xc

logical xas_tdp_types::xas_tdp_control_type::do_xc = .FALSE.

Definition at line 120 of file xas_tdp_types.F.

◆ do_coulomb

logical xas_tdp_types::xas_tdp_control_type::do_coulomb = .FALSE.

Definition at line 121 of file xas_tdp_types.F.

◆ do_ri_metric

logical xas_tdp_types::xas_tdp_control_type::do_ri_metric = .FALSE.

Definition at line 122 of file xas_tdp_types.F.

◆ check_only

logical xas_tdp_types::xas_tdp_control_type::check_only = .FALSE.

Definition at line 123 of file xas_tdp_types.F.

◆ tamm_dancoff

logical xas_tdp_types::xas_tdp_control_type::tamm_dancoff = .FALSE.

Definition at line 124 of file xas_tdp_types.F.

◆ do_quad

logical xas_tdp_types::xas_tdp_control_type::do_quad = .FALSE.

Definition at line 125 of file xas_tdp_types.F.

◆ xyz_dip

logical xas_tdp_types::xas_tdp_control_type::xyz_dip = .FALSE.

Definition at line 126 of file xas_tdp_types.F.

◆ do_loc

logical xas_tdp_types::xas_tdp_control_type::do_loc = .FALSE.

Definition at line 127 of file xas_tdp_types.F.

◆ do_uks

logical xas_tdp_types::xas_tdp_control_type::do_uks = .FALSE.

Definition at line 128 of file xas_tdp_types.F.

◆ do_roks

logical xas_tdp_types::xas_tdp_control_type::do_roks = .FALSE.

Definition at line 129 of file xas_tdp_types.F.

◆ do_soc

logical xas_tdp_types::xas_tdp_control_type::do_soc = .FALSE.

Definition at line 130 of file xas_tdp_types.F.

◆ do_singlet

logical xas_tdp_types::xas_tdp_control_type::do_singlet = .FALSE.

Definition at line 131 of file xas_tdp_types.F.

◆ do_triplet

logical xas_tdp_types::xas_tdp_control_type::do_triplet = .FALSE.

Definition at line 132 of file xas_tdp_types.F.

◆ do_spin_cons

logical xas_tdp_types::xas_tdp_control_type::do_spin_cons = .FALSE.

Definition at line 133 of file xas_tdp_types.F.

◆ do_spin_flip

logical xas_tdp_types::xas_tdp_control_type::do_spin_flip = .FALSE.

Definition at line 134 of file xas_tdp_types.F.

◆ is_periodic

logical xas_tdp_types::xas_tdp_control_type::is_periodic = .FALSE.

Definition at line 135 of file xas_tdp_types.F.

◆ list_ex_atoms

integer, dimension(:), pointer xas_tdp_types::xas_tdp_control_type::list_ex_atoms => NULL()

Definition at line 136 of file xas_tdp_types.F.

◆ list_ex_kinds

character(len=default_string_length), dimension(:), pointer xas_tdp_types::xas_tdp_control_type::list_ex_kinds => NULL()

Definition at line 137 of file xas_tdp_types.F.

◆ state_types

integer, dimension(:, :), pointer xas_tdp_types::xas_tdp_control_type::state_types => NULL()

Definition at line 139 of file xas_tdp_types.F.

◆ loc_subsection

type(section_vals_type), pointer xas_tdp_types::xas_tdp_control_type::loc_subsection => NULL()

Definition at line 140 of file xas_tdp_types.F.

◆ print_loc_subsection

type(section_vals_type), pointer xas_tdp_types::xas_tdp_control_type::print_loc_subsection => NULL()

Definition at line 141 of file xas_tdp_types.F.

◆ grid_info

character(len=default_string_length), dimension(:, :), pointer xas_tdp_types::xas_tdp_control_type::grid_info => NULL()

Definition at line 142 of file xas_tdp_types.F.

◆ ot_settings

type(qs_ot_settings_type), pointer xas_tdp_types::xas_tdp_control_type::ot_settings => NULL()

Definition at line 144 of file xas_tdp_types.F.

◆ do_gw2x

logical xas_tdp_types::xas_tdp_control_type::do_gw2x = .FALSE.

Definition at line 146 of file xas_tdp_types.F.

◆ xps_only

logical xas_tdp_types::xas_tdp_control_type::xps_only = .FALSE.

Definition at line 147 of file xas_tdp_types.F.

◆ gw2x_eps

real(dp) xas_tdp_types::xas_tdp_control_type::gw2x_eps = 0.0_dp

Definition at line 148 of file xas_tdp_types.F.

◆ pseudo_canonical

logical xas_tdp_types::xas_tdp_control_type::pseudo_canonical = .FALSE.

Definition at line 149 of file xas_tdp_types.F.

◆ max_gw2x_iter

integer xas_tdp_types::xas_tdp_control_type::max_gw2x_iter = 0

Definition at line 150 of file xas_tdp_types.F.

◆ c_os

real(dp) xas_tdp_types::xas_tdp_control_type::c_os = 0.0_dp

Definition at line 151 of file xas_tdp_types.F.

◆ c_ss

real(dp) xas_tdp_types::xas_tdp_control_type::c_ss = 0.0_dp

Definition at line 152 of file xas_tdp_types.F.

◆ batch_size

integer xas_tdp_types::xas_tdp_control_type::batch_size = 0

Definition at line 153 of file xas_tdp_types.F.

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