qs_linres_types::linres_control_type Struct Reference

General settings for linear response calculations. More...

Collaboration diagram for qs_linres_types::linres_control_type:

List of all members.

Private Attributes
INTEGER	ref_count
INTEGER	property
INTEGER	preconditioner_type
INTEGER	restart_every
REAL(dp)	energy_gap
INTEGER	max_iter
LOGICAL	localized_psi0
LOGICAL	do_kernel
LOGICAL	converged
LOGICAL	linres_restart
LOGICAL	lr_triplet
REAL(KIND=dp)	eps
TYPE(qs_loc_env_new_type), pointer	qs_loc_env
CHARACTER(LEN=8)	flag

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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 criterium for the optimization of the psi1

Author:

MI

Definition at line 52 of file qs_linres_types.f90.

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Member Data Documentation

LOGICAL qs_linres_types::linres_control_type::converged [private]

Definition at line 61 of file qs_linres_types.f90.

LOGICAL qs_linres_types::linres_control_type::do_kernel [private]

Definition at line 60 of file qs_linres_types.f90.

REAL(dp) qs_linres_types::linres_control_type::energy_gap [private]

Definition at line 57 of file qs_linres_types.f90.

REAL(KIND=dp) qs_linres_types::linres_control_type::eps [private]

Definition at line 64 of file qs_linres_types.f90.

CHARACTER(LEN=8) qs_linres_types::linres_control_type::flag [private]

Definition at line 66 of file qs_linres_types.f90.

LOGICAL qs_linres_types::linres_control_type::linres_restart [private]

Definition at line 62 of file qs_linres_types.f90.

LOGICAL qs_linres_types::linres_control_type::localized_psi0 [private]

Definition at line 59 of file qs_linres_types.f90.

LOGICAL qs_linres_types::linres_control_type::lr_triplet [private]

Definition at line 63 of file qs_linres_types.f90.

INTEGER qs_linres_types::linres_control_type::max_iter [private]

Definition at line 58 of file qs_linres_types.f90.

INTEGER qs_linres_types::linres_control_type::preconditioner_type [private]

Definition at line 55 of file qs_linres_types.f90.

INTEGER qs_linres_types::linres_control_type::property [private]

Definition at line 54 of file qs_linres_types.f90.

TYPE(qs_loc_env_new_type),pointer qs_linres_types::linres_control_type::qs_loc_env [private]

Definition at line 65 of file qs_linres_types.f90.

INTEGER qs_linres_types::linres_control_type::ref_count [private]

Definition at line 53 of file qs_linres_types.f90.

INTEGER qs_linres_types::linres_control_type::restart_every [private]

Definition at line 56 of file qs_linres_types.f90.

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

• qs_linres_types.f90