rt_bse_linearized Module Reference

Routines for the propagation of the linearized RT-BSE equations of motion. Propagates the first-order density matrix response Δρ within the active MO window, in the Tamm-Dancoff approximation or with the full (A, B) coupling, instead of the lesser Green's function propagated by rt_bse. Also provides the Liouvillian eigenvalue diagnostic, which builds the Liouvillian by probing the kernel with canonical basis vectors and diagonalizes it. More...

Functions/Subroutines
subroutine, public	run_propagation_linearized_bse (force_env)
	Runs the electron-only real time propagation of the linearized BSE.

Detailed Description

Routines for the propagation of the linearized RT-BSE equations of motion. Propagates the first-order density matrix response Δρ within the active MO window, in the Tamm-Dancoff approximation or with the full (A, B) coupling, instead of the lesser Green's function propagated by rt_bse. Also provides the Liouvillian eigenvalue diagnostic, which builds the Liouvillian by probing the kernel with canonical basis vectors and diagonalizes it.

Note

The control is handed directly from cp2k_runs The initialization and delta-kick routines are adapted from the full RT-BSE propagator in rt_bse.F.

Author

Maximilian Graml (03.26)

Stepan Marek (09.24) - original RT-BSE routines adapted here

Function/Subroutine Documentation

run_propagation_linearized_bse()

subroutine, public rt_bse_linearized::run_propagation_linearized_bse

(

type(force_env_type), pointer

force_env

)

Runs the electron-only real time propagation of the linearized BSE.

Parameters

force_env

Force environment data, entry point of the calculation

Definition at line 113 of file rt_bse_linearized.F.