rtp_admm_methods Module Reference

Utilities for rtp in combination with admm methods adapted routines from admm_method (author Manuel Guidon) More...

Functions/Subroutines
subroutine, public	rtp_admm_calc_rho_aux (qs_env)
	Compute the ADMM density matrix in case of rtp (complex MO's) More...
subroutine, public	rtp_admm_merge_ks_matrix (qs_env)
	... More...

Detailed Description

Utilities for rtp in combination with admm methods adapted routines from admm_method (author Manuel Guidon)

History Use new "force only" overlap routine [07.2014,JGH]

Author

Florian Schiffmann

Function/Subroutine Documentation

rtp_admm_calc_rho_aux()

subroutine, public rtp_admm_methods::rtp_admm_calc_rho_aux

(

type(qs_environment_type), pointer

qs_env

)

Compute the ADMM density matrix in case of rtp (complex MO's)

Parameters

qs_env

...

History

Definition at line 82 of file rtp_admm_methods.F.

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rtp_admm_merge_ks_matrix()

subroutine, public rtp_admm_methods::rtp_admm_merge_ks_matrix

(

type(qs_environment_type), pointer

qs_env

)

...

Parameters

qs_env

...

Definition at line 436 of file rtp_admm_methods.F.

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