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

Functions/Subroutines
subroutine, public	ls_scf (qs_env)
	perform an linear scaling scf procedure: entry point More...

subroutine, public	post_scf_sparsities (ls_scf_env)
	Report on the sparsities of various interesting matrices. More...

subroutine, public	calculate_w_matrix_ls (matrix_w, ls_scf_env)
	Compute matrix_w as needed for the forces. More...

Detailed Description

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

Function/Subroutine Documentation

subroutine, public dm_ls_scf::ls_scf ( type(qs_environment_type), pointer qs_env )

perform an linear scaling scf procedure: entry point

Parameters

qs_env ...

Definition at line 107 of file dm_ls_scf.F.

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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 ...

Definition at line 1026 of file dm_ls_scf.F.

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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	...

Definition at line 1183 of file dm_ls_scf.F.

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