qs_scf_subspace_types Module Reference

Data types for the ADIIS SCF subspace accelerator. More...

Data Types
type	qs_scf_subspace_buffer_type
	History buffer holding strictly paired P and F[P] SCF states. More...

Functions/Subroutines
pure subroutine, public	qs_scf_subspace_buffer_create (buffer, nbuffer)
	Initialize SCF subspace history metadata.
pure subroutine, public	qs_scf_subspace_buffer_clear (buffer)
	Clear logical history while retaining allocated matrix storage.
subroutine, public	qs_scf_subspace_buffer_release (buffer)
	Release all matrices and scalar storage owned by a subspace buffer.

Detailed Description

Data types for the ADIIS SCF subspace accelerator.

Function/Subroutine Documentation

qs_scf_subspace_buffer_create()

pure subroutine, public qs_scf_subspace_types::qs_scf_subspace_buffer_create	(	type(qs_scf_subspace_buffer_type), intent(out)	buffer,
		integer, intent(in)	nbuffer
	)

Initialize SCF subspace history metadata.

Parameters

buffer	Buffer to initialize.
nbuffer	Maximum number of paired history entries.

Definition at line 63 of file qs_scf_subspace_types.F.

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qs_scf_subspace_buffer_clear()

pure subroutine, public qs_scf_subspace_types::qs_scf_subspace_buffer_clear

(

type(qs_scf_subspace_buffer_type), intent(inout)

buffer

)

Clear logical history while retaining allocated matrix storage.

Parameters

buffer

Buffer to clear.

Definition at line 86 of file qs_scf_subspace_types.F.

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qs_scf_subspace_buffer_release()

subroutine, public qs_scf_subspace_types::qs_scf_subspace_buffer_release

(

type(qs_scf_subspace_buffer_type), intent(inout)

buffer

)

Release all matrices and scalar storage owned by a subspace buffer.

Parameters

buffer

Buffer to release.

Definition at line 110 of file qs_scf_subspace_types.F.

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