Documentation for module qs_linres_module

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

source: qs_linres_module.F
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public Subroutines/Functions:

Driver for the linear response calculatios
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

SUBROUTINElinres_calculation(force_env)

Driver for the linear response calculatios

Arguments:
POINTER
:: force_env ...

SUBROUTINElinres_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

Arguments:
POINTER
:: qs_env ...