A type that holds controlling information for a xas calculation. More...

Data Fields
integer	nexc_atoms = 0

integer	nexc_search = 0

integer	spin_channel = 0

integer	state_type = 0

integer	xas_method = 0

integer	dipole_form = 0

integer	added_mos = 0

integer	max_iter_added = 0

integer	ngauss = 0

integer	stride = 0

integer, dimension(:), pointer	exc_atoms => NULL()

integer, dimension(:), pointer	orbital_list => NULL()

logical	cubes = .FALSE.

logical	do_centers = .FALSE.

logical	xas_restart = .FALSE.

integer, dimension(:), pointer	list_cubes => NULL()

real(dp)	eps_added = 0.0_dp

real(dp)	overlap_threshold = 0.0_dp

real(dp)	xes_core_occupation = 0.0_dp

real(dp)	xes_homo_occupation = 0.0_dp

real(dp)	nel_tot = 0.0_dp

real(dp)	xas_core_occupation = 0.0_dp

Detailed Description

A type that holds controlling information for a xas calculation.

Definition at line 40 of file xas_control.F.

Field Documentation

◆ nexc_atoms

integer xas_control::xas_control_type::nexc_atoms = 0

Definition at line 41 of file xas_control.F.

◆ nexc_search

integer xas_control::xas_control_type::nexc_search = 0

Definition at line 42 of file xas_control.F.

◆ spin_channel

integer xas_control::xas_control_type::spin_channel = 0

Definition at line 43 of file xas_control.F.

◆ state_type

integer xas_control::xas_control_type::state_type = 0

Definition at line 44 of file xas_control.F.

◆ xas_method

integer xas_control::xas_control_type::xas_method = 0

Definition at line 45 of file xas_control.F.

◆ dipole_form

integer xas_control::xas_control_type::dipole_form = 0

Definition at line 46 of file xas_control.F.

◆ added_mos

integer xas_control::xas_control_type::added_mos = 0

Definition at line 47 of file xas_control.F.

◆ max_iter_added

integer xas_control::xas_control_type::max_iter_added = 0

Definition at line 48 of file xas_control.F.

◆ ngauss

integer xas_control::xas_control_type::ngauss = 0

Definition at line 49 of file xas_control.F.

◆ stride

integer xas_control::xas_control_type::stride = 0

Definition at line 50 of file xas_control.F.

◆ exc_atoms

integer, dimension(:), pointer xas_control::xas_control_type::exc_atoms => NULL()

Definition at line 51 of file xas_control.F.

◆ orbital_list

integer, dimension(:), pointer xas_control::xas_control_type::orbital_list => NULL()

Definition at line 52 of file xas_control.F.

◆ cubes

logical xas_control::xas_control_type::cubes = .FALSE.

Definition at line 53 of file xas_control.F.

◆ do_centers

logical xas_control::xas_control_type::do_centers = .FALSE.

Definition at line 53 of file xas_control.F.

◆ xas_restart

logical xas_control::xas_control_type::xas_restart = .FALSE.

Definition at line 54 of file xas_control.F.

◆ list_cubes

integer, dimension(:), pointer xas_control::xas_control_type::list_cubes => NULL()

Definition at line 55 of file xas_control.F.

◆ eps_added

real(dp) xas_control::xas_control_type::eps_added = 0.0_dp

Definition at line 57 of file xas_control.F.

◆ overlap_threshold

real(dp) xas_control::xas_control_type::overlap_threshold = 0.0_dp

Definition at line 57 of file xas_control.F.

◆ xes_core_occupation

real(dp) xas_control::xas_control_type::xes_core_occupation = 0.0_dp

Definition at line 58 of file xas_control.F.

◆ xes_homo_occupation

real(dp) xas_control::xas_control_type::xes_homo_occupation = 0.0_dp

Definition at line 59 of file xas_control.F.

◆ nel_tot

real(dp) xas_control::xas_control_type::nel_tot = 0.0_dp

Definition at line 60 of file xas_control.F.

◆ xas_core_occupation

real(dp) xas_control::xas_control_type::xas_core_occupation = 0.0_dp