qs_ot_types::qs_ot_settings_type Type Reference

Data Fields
logical	do_rotation
logical	do_ener
logical	ks
character(len=4)	ot_method
character(len=3)	ot_algorithm
character(len=4)	line_search_method
character(len=20)	preconditioner_name
integer	preconditioner_type
integer	cholesky_type
character(len=20)	precond_solver_name
integer	precond_solver_type
logical	safer_diis
real(kind=dp)	ds_min
real(kind=dp)	energy_gap
integer	diis_m
real(kind=dp)	gold_target
real(kind=dp)	eps_taylor
integer	max_taylor
integer	irac_degree
integer	max_irac
real(kind=dp)	eps_irac
real(kind=dp)	eps_irac_quick_exit
real(dp)	eps_irac_filter_matrix
real(kind=dp)	eps_irac_switch
logical	on_the_fly_loc
character(len=4)	ortho_irac
logical	occupation_preconditioner
logical	add_nondiag_energy
real(kind=dp)	nondiag_energy_strength
real(kind=dp)	broyden_beta
real(kind=dp)	broyden_gamma
real(kind=dp)	broyden_sigma
real(kind=dp)	broyden_eta
real(kind=dp)	broyden_omega
real(kind=dp)	broyden_sigma_decrease
real(kind=dp)	broyden_sigma_min
logical	broyden_forget_history
logical	broyden_adaptive_sigma
logical	broyden_enable_flip

Detailed Description

Definition at line 65 of file qs_ot_types.F.

Field Documentation

do_rotation

logical qs_ot_types::qs_ot_settings_type::do_rotation

Definition at line 66 of file qs_ot_types.F.

do_ener

logical qs_ot_types::qs_ot_settings_type::do_ener

Definition at line 66 of file qs_ot_types.F.

ks

logical qs_ot_types::qs_ot_settings_type::ks

Definition at line 67 of file qs_ot_types.F.

ot_method

character(len=4) qs_ot_types::qs_ot_settings_type::ot_method

Definition at line 68 of file qs_ot_types.F.

ot_algorithm

character(len=3) qs_ot_types::qs_ot_settings_type::ot_algorithm

Definition at line 69 of file qs_ot_types.F.

line_search_method

character(len=4) qs_ot_types::qs_ot_settings_type::line_search_method

Definition at line 70 of file qs_ot_types.F.

preconditioner_name

character(len=20) qs_ot_types::qs_ot_settings_type::preconditioner_name

Definition at line 71 of file qs_ot_types.F.

preconditioner_type

integer qs_ot_types::qs_ot_settings_type::preconditioner_type

Definition at line 72 of file qs_ot_types.F.

cholesky_type

integer qs_ot_types::qs_ot_settings_type::cholesky_type

Definition at line 73 of file qs_ot_types.F.

precond_solver_name

character(len=20) qs_ot_types::qs_ot_settings_type::precond_solver_name

Definition at line 74 of file qs_ot_types.F.

precond_solver_type

integer qs_ot_types::qs_ot_settings_type::precond_solver_type

Definition at line 75 of file qs_ot_types.F.

safer_diis

logical qs_ot_types::qs_ot_settings_type::safer_diis

Definition at line 76 of file qs_ot_types.F.

ds_min

real(kind=dp) qs_ot_types::qs_ot_settings_type::ds_min

Definition at line 77 of file qs_ot_types.F.

energy_gap

real(kind=dp) qs_ot_types::qs_ot_settings_type::energy_gap

Definition at line 78 of file qs_ot_types.F.

diis_m

integer qs_ot_types::qs_ot_settings_type::diis_m

Definition at line 79 of file qs_ot_types.F.

gold_target

real(kind=dp) qs_ot_types::qs_ot_settings_type::gold_target

Definition at line 80 of file qs_ot_types.F.

eps_taylor

real(kind=dp) qs_ot_types::qs_ot_settings_type::eps_taylor

Definition at line 81 of file qs_ot_types.F.

max_taylor

integer qs_ot_types::qs_ot_settings_type::max_taylor

Definition at line 82 of file qs_ot_types.F.

irac_degree

integer qs_ot_types::qs_ot_settings_type::irac_degree

Definition at line 83 of file qs_ot_types.F.

max_irac

integer qs_ot_types::qs_ot_settings_type::max_irac

Definition at line 84 of file qs_ot_types.F.

eps_irac

real(kind=dp) qs_ot_types::qs_ot_settings_type::eps_irac

Definition at line 85 of file qs_ot_types.F.

eps_irac_quick_exit

real(kind=dp) qs_ot_types::qs_ot_settings_type::eps_irac_quick_exit

Definition at line 86 of file qs_ot_types.F.

eps_irac_filter_matrix

real(dp) qs_ot_types::qs_ot_settings_type::eps_irac_filter_matrix

Definition at line 87 of file qs_ot_types.F.

eps_irac_switch

real(kind=dp) qs_ot_types::qs_ot_settings_type::eps_irac_switch

Definition at line 88 of file qs_ot_types.F.

on_the_fly_loc

logical qs_ot_types::qs_ot_settings_type::on_the_fly_loc

Definition at line 89 of file qs_ot_types.F.

ortho_irac

character(len=4) qs_ot_types::qs_ot_settings_type::ortho_irac

Definition at line 90 of file qs_ot_types.F.

occupation_preconditioner

logical qs_ot_types::qs_ot_settings_type::occupation_preconditioner

Definition at line 91 of file qs_ot_types.F.

add_nondiag_energy

logical qs_ot_types::qs_ot_settings_type::add_nondiag_energy

Definition at line 91 of file qs_ot_types.F.

nondiag_energy_strength

real(kind=dp) qs_ot_types::qs_ot_settings_type::nondiag_energy_strength

Definition at line 92 of file qs_ot_types.F.

broyden_beta

real(kind=dp) qs_ot_types::qs_ot_settings_type::broyden_beta

Definition at line 93 of file qs_ot_types.F.

broyden_gamma

real(kind=dp) qs_ot_types::qs_ot_settings_type::broyden_gamma

Definition at line 93 of file qs_ot_types.F.

broyden_sigma

real(kind=dp) qs_ot_types::qs_ot_settings_type::broyden_sigma

Definition at line 93 of file qs_ot_types.F.

broyden_eta

real(kind=dp) qs_ot_types::qs_ot_settings_type::broyden_eta

Definition at line 94 of file qs_ot_types.F.

broyden_omega

real(kind=dp) qs_ot_types::qs_ot_settings_type::broyden_omega

Definition at line 94 of file qs_ot_types.F.

broyden_sigma_decrease

real(kind=dp) qs_ot_types::qs_ot_settings_type::broyden_sigma_decrease

Definition at line 94 of file qs_ot_types.F.

broyden_sigma_min

real(kind=dp) qs_ot_types::qs_ot_settings_type::broyden_sigma_min

Definition at line 95 of file qs_ot_types.F.

broyden_forget_history

logical qs_ot_types::qs_ot_settings_type::broyden_forget_history

Definition at line 96 of file qs_ot_types.F.

broyden_adaptive_sigma

logical qs_ot_types::qs_ot_settings_type::broyden_adaptive_sigma

Definition at line 96 of file qs_ot_types.F.

broyden_enable_flip

logical qs_ot_types::qs_ot_settings_type::broyden_enable_flip

Definition at line 97 of file qs_ot_types.F.

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

• qs_ot_types.F