General settings for linear response calculations. More...

Data Fields
integer	property = HUGE(0)

integer	preconditioner_type = HUGE(0)

integer	restart_every = HUGE(0)

real(kind=dp)	energy_gap = HUGE(0.0_dp)

integer	max_iter = HUGE(0)

logical	localized_psi0 = .FALSE.

logical	do_kernel = .FALSE.

logical	converged = .FALSE.

logical	linres_restart = .FALSE.

logical	lr_triplet = .FALSE.

real(kind=dp)	eps = HUGE(0.0_dp)

real(kind=dp)	eps_filter = TINY(0.0_dp)

type(qs_loc_env_type), pointer	qs_loc_env => NULL()

character(len=8)	flag = ""

Detailed Description

General settings for linear response calculations.

Parameters

property	which quantity is to be calculated by LR
opt_method	method to optimize the psi1 by minimization of the second order term of the energy
preconditioner	which kind of preconditioner should be used, if any
localized_psi	0 : don't use the canonical psi0, but the maximally localized wavefunctions
do_kernel	the kernel is zero if the rho1 is zero as for the magnetic field perturbation
tolerance	convergence criterion for the optimization of the psi1

Author: MI

Definition at line 53 of file qs_linres_types.F.

Field Documentation

◆ property

integer qs_linres_types::linres_control_type::property = HUGE(0)

Definition at line 54 of file qs_linres_types.F.

◆ preconditioner_type

integer qs_linres_types::linres_control_type::preconditioner_type = HUGE(0)

Definition at line 55 of file qs_linres_types.F.

◆ restart_every

integer qs_linres_types::linres_control_type::restart_every = HUGE(0)

Definition at line 56 of file qs_linres_types.F.

◆ energy_gap

real(kind=dp) qs_linres_types::linres_control_type::energy_gap = HUGE(0.0_dp)

Definition at line 57 of file qs_linres_types.F.

◆ max_iter

integer qs_linres_types::linres_control_type::max_iter = HUGE(0)

Definition at line 58 of file qs_linres_types.F.

◆ localized_psi0

logical qs_linres_types::linres_control_type::localized_psi0 = .FALSE.

Definition at line 59 of file qs_linres_types.F.

◆ do_kernel

logical qs_linres_types::linres_control_type::do_kernel = .FALSE.

Definition at line 60 of file qs_linres_types.F.

◆ converged

logical qs_linres_types::linres_control_type::converged = .FALSE.

Definition at line 61 of file qs_linres_types.F.

◆ linres_restart

logical qs_linres_types::linres_control_type::linres_restart = .FALSE.

Definition at line 62 of file qs_linres_types.F.

◆ lr_triplet

logical qs_linres_types::linres_control_type::lr_triplet = .FALSE.

Definition at line 63 of file qs_linres_types.F.

◆ eps

real(kind=dp) qs_linres_types::linres_control_type::eps = HUGE(0.0_dp)

Definition at line 64 of file qs_linres_types.F.

◆ eps_filter

real(kind=dp) qs_linres_types::linres_control_type::eps_filter = TINY(0.0_dp)

Definition at line 65 of file qs_linres_types.F.

◆ qs_loc_env

type(qs_loc_env_type), pointer qs_linres_types::linres_control_type::qs_loc_env => NULL()

Definition at line 66 of file qs_linres_types.F.

◆ flag

character(len=8) qs_linres_types::linres_control_type::flag = ""

Definition at line 67 of file qs_linres_types.F.

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

qs_linres_types.F

Data Fields