qs_linres_module Module Reference

Contains the setup for the calculation of properties by linear response by the application of second order density functional perturbation theory. The knowledge of the ground state energy, density and wavefunctions is assumed. Uses the self consistent approach. Properties that can be calculated : none. More...

Functions/Subroutines
subroutine, public	linres_calculation (force_env)
	Driver for the linear response calculatios. More...
subroutine, public	linres_calculation_low (qs_env)
	Linear response can be called as run type or as post scf calculation Initialize the perturbation environment Define which properties is to be calculated Start up the optimization of the response density and wfn. More...

Detailed Description

Contains the setup for the calculation of properties by linear response by the application of second order density functional perturbation theory. The knowledge of the ground state energy, density and wavefunctions is assumed. Uses the self consistent approach. Properties that can be calculated : none.

History

created 06-2005 [MI]

Author

MI

Function/Subroutine Documentation

linres_calculation()

subroutine, public qs_linres_module::linres_calculation

(

type(force_env_type), pointer

force_env

)

Driver for the linear response calculatios.

Parameters

force_env

...

History

06.2005 created [MI]

Author

MI

Definition at line 271 of file qs_linres_module.F.

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linres_calculation_low()

subroutine, public qs_linres_module::linres_calculation_low

(

type(qs_environment_type), pointer

qs_env

)

Linear response can be called as run type or as post scf calculation Initialize the perturbation environment Define which properties is to be calculated Start up the optimization of the response density and wfn.

Parameters

qs_env

...

History

06.2005 created [MI] 02.2013 added polarizability section [SL]

Author

MI

Definition at line 315 of file qs_linres_module.F.

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