qs_loc_types::localized_wfn_control_type Type Reference

A type that holds controlling information for the calculation of the spread of wfn and the optimization of the spread functional. More...

Data Fields
integer	ref_count
integer	min_or_max
integer	localization_method
integer	operator_type
integer, dimension(2)	nloc_states
integer, dimension(2)	nguess
integer	set_of_states
integer, dimension(2, 2)	lu_bound_states
integer	max_iter
integer	out_each
integer	nextra
integer	coeff_po_guess
integer	coeff_po_guess_mo_space
real(kind=dp)	eps_localization
real(kind=dp)	max_crazy_angle
real(kind=dp)	crazy_scale
real(kind=dp)	eps_occ
real(kind=dp), dimension(2)	lu_ene_bound
logical	crazy_use_diag
logical	print_cubes
logical	jacobi_fallback
logical	jacobi_refinement
logical	print_centers
logical	print_spreads
logical	do_homo
logical	do_mixed
logical	do_cg_po
logical	loc_restart
logical	use_history
integer, dimension(:, :), pointer	loc_states => NULL()
type(cp_2d_r_p_type), dimension(2)	centers_set

Detailed Description

A type that holds controlling information for the calculation of the spread of wfn and the optimization of the spread functional.

Parameters

ref_count	...
localization_method	which algorithm is used for the optimization
operator_type	how the spread is defined
nloc_states	number of states on which the spread is computed
set_of_states	how to choose the states
lu_bound_states	lower and upper bounds of the set of states print_cubes: print_centers: print_spreads:
loc_states	list of states on which the spread is computed
centers_set	arrais containing centers and spreads of the selected wfn
centers_file_name	output file names
spreads_file_name	output file names

Definition at line 121 of file qs_loc_types.F.

Field Documentation

ref_count

integer qs_loc_types::localized_wfn_control_type::ref_count

Definition at line 122 of file qs_loc_types.F.

min_or_max

integer qs_loc_types::localized_wfn_control_type::min_or_max

Definition at line 123 of file qs_loc_types.F.

localization_method

integer qs_loc_types::localized_wfn_control_type::localization_method

Definition at line 124 of file qs_loc_types.F.

operator_type

integer qs_loc_types::localized_wfn_control_type::operator_type

Definition at line 125 of file qs_loc_types.F.

nloc_states

integer, dimension(2) qs_loc_types::localized_wfn_control_type::nloc_states

Definition at line 126 of file qs_loc_types.F.

nguess

integer, dimension(2) qs_loc_types::localized_wfn_control_type::nguess

Definition at line 126 of file qs_loc_types.F.

set_of_states

integer qs_loc_types::localized_wfn_control_type::set_of_states

Definition at line 127 of file qs_loc_types.F.

lu_bound_states

integer, dimension(2, 2) qs_loc_types::localized_wfn_control_type::lu_bound_states

Definition at line 128 of file qs_loc_types.F.

max_iter

integer qs_loc_types::localized_wfn_control_type::max_iter

Definition at line 129 of file qs_loc_types.F.

out_each

integer qs_loc_types::localized_wfn_control_type::out_each

Definition at line 130 of file qs_loc_types.F.

nextra

integer qs_loc_types::localized_wfn_control_type::nextra

Definition at line 131 of file qs_loc_types.F.

coeff_po_guess

integer qs_loc_types::localized_wfn_control_type::coeff_po_guess

Definition at line 132 of file qs_loc_types.F.

coeff_po_guess_mo_space

integer qs_loc_types::localized_wfn_control_type::coeff_po_guess_mo_space

Definition at line 132 of file qs_loc_types.F.

eps_localization

real(kind=dp) qs_loc_types::localized_wfn_control_type::eps_localization

Definition at line 133 of file qs_loc_types.F.

max_crazy_angle

real(kind=dp) qs_loc_types::localized_wfn_control_type::max_crazy_angle

Definition at line 134 of file qs_loc_types.F.

crazy_scale

real(kind=dp) qs_loc_types::localized_wfn_control_type::crazy_scale

Definition at line 135 of file qs_loc_types.F.

eps_occ

real(kind=dp) qs_loc_types::localized_wfn_control_type::eps_occ

Definition at line 136 of file qs_loc_types.F.

lu_ene_bound

real(kind=dp), dimension(2) qs_loc_types::localized_wfn_control_type::lu_ene_bound

Definition at line 137 of file qs_loc_types.F.

crazy_use_diag

logical qs_loc_types::localized_wfn_control_type::crazy_use_diag

Definition at line 138 of file qs_loc_types.F.

print_cubes

logical qs_loc_types::localized_wfn_control_type::print_cubes

Definition at line 139 of file qs_loc_types.F.

jacobi_fallback

logical qs_loc_types::localized_wfn_control_type::jacobi_fallback

Definition at line 139 of file qs_loc_types.F.

jacobi_refinement

logical qs_loc_types::localized_wfn_control_type::jacobi_refinement

Definition at line 139 of file qs_loc_types.F.

print_centers

logical qs_loc_types::localized_wfn_control_type::print_centers

Definition at line 140 of file qs_loc_types.F.

print_spreads

logical qs_loc_types::localized_wfn_control_type::print_spreads

Definition at line 141 of file qs_loc_types.F.

do_homo

logical qs_loc_types::localized_wfn_control_type::do_homo

Definition at line 142 of file qs_loc_types.F.

do_mixed

logical qs_loc_types::localized_wfn_control_type::do_mixed

Definition at line 143 of file qs_loc_types.F.

do_cg_po

logical qs_loc_types::localized_wfn_control_type::do_cg_po

Definition at line 143 of file qs_loc_types.F.

loc_restart

logical qs_loc_types::localized_wfn_control_type::loc_restart

Definition at line 144 of file qs_loc_types.F.

use_history

logical qs_loc_types::localized_wfn_control_type::use_history

Definition at line 145 of file qs_loc_types.F.

loc_states

integer, dimension(:, :), pointer qs_loc_types::localized_wfn_control_type::loc_states => NULL()

Definition at line 146 of file qs_loc_types.F.

centers_set

type(cp_2d_r_p_type), dimension(2) qs_loc_types::localized_wfn_control_type::centers_set

Definition at line 147 of file qs_loc_types.F.

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

• qs_loc_types.F