dm_ls_scf Module Reference

Routines for a linear scaling quickstep SCF run based on the density matrix. More...

Functions/Subroutines
subroutine, public	ls_scf (qs_env, nonscf)
	perform an linear scaling scf procedure: entry point
subroutine, public	post_scf_sparsities (ls_scf_env)
	Report on the sparsities of various interesting matrices.
subroutine, public	calculate_w_matrix_ls (matrix_w, ls_scf_env)
	Compute matrix_w as needed for the forces.

Detailed Description

Routines for a linear scaling quickstep SCF run based on the density matrix.

History

2010.10 created [Joost VandeVondele]

Author

Joost VandeVondele

Function/Subroutine Documentation

ls_scf()

subroutine, public dm_ls_scf::ls_scf	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in), optional	nonscf
	)

perform an linear scaling scf procedure: entry point

Parameters

qs_env	...
nonscf	...

History

2010.10 created [Joost VandeVondele]

Author

Joost VandeVondele

Definition at line 107 of file dm_ls_scf.F.

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post_scf_sparsities()

subroutine, public dm_ls_scf::post_scf_sparsities

(

type(ls_scf_env_type)

ls_scf_env

)

Report on the sparsities of various interesting matrices.

Parameters

ls_scf_env

...

History

2010.10 created [Joost VandeVondele]

Author

Joost VandeVondele

Definition at line 1065 of file dm_ls_scf.F.

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calculate_w_matrix_ls()

subroutine, public dm_ls_scf::calculate_w_matrix_ls	(	type(dbcsr_p_type), dimension(:), pointer	matrix_w,
		type(ls_scf_env_type)	ls_scf_env
	)

Compute matrix_w as needed for the forces.

Parameters

matrix_w	...
ls_scf_env	...

History

2010.11 created [Joost VandeVondele]

Author

Joost VandeVondele

Definition at line 1222 of file dm_ls_scf.F.

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