admm_dm_methods Module Reference

Contains ADMM methods which only require the density matrix. More...

Functions/Subroutines
subroutine, public	admm_dm_calc_rho_aux (qs_env)
	Entry methods: Calculates auxiliary density matrix from primary one.
subroutine, public	admm_dm_merge_ks_matrix (qs_env)
	Entry methods: Merges auxiliary Kohn-Sham matrix into primary one.

Detailed Description

Contains ADMM methods which only require the density matrix.

History

11.2014 created [Ole Schuett]

Author

Ole Schuett

Function/Subroutine Documentation

admm_dm_calc_rho_aux()

subroutine, public admm_dm_methods::admm_dm_calc_rho_aux

(

type(qs_environment_type), pointer

qs_env

)

Entry methods: Calculates auxiliary density matrix from primary one.

Parameters

qs_env

...

Author

Ole Schuett

Definition at line 56 of file admm_dm_methods.F.

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admm_dm_merge_ks_matrix()

subroutine, public admm_dm_methods::admm_dm_merge_ks_matrix

(

type(qs_environment_type), pointer

qs_env

)

Entry methods: Merges auxiliary Kohn-Sham matrix into primary one.

Parameters

qs_env

...

Author

Ole Schuett

Definition at line 92 of file admm_dm_methods.F.

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