qs_wf_history_types Module Reference

interpolate the wavefunctions to speed up the convergence when doing MD More...

Data Types
type	qs_wf_history_p_type
	to create arrays of pointers to qs_wf_history_type More...
type	qs_wf_history_type
	keeps track of the previous wavefunctions and can extrapolate them for the next step of md More...
type	qs_wf_snapshot_type
	represent a past snapshot of the wavefunction. some elements might not be associated (to spare memory) depending on how the snapshot was taken More...

Functions/Subroutines
subroutine	wfs_release (snapshot)
	releases a snapshot of a wavefunction (see doc/ReferenceCounting.html)
subroutine, public	wfi_retain (wf_history)
	retains a wf history (see doc/ReferenceCounting.html)
subroutine, public	wfi_release (wf_history)
	releases a wf_history of a wavefunction (see doc/ReferenceCounting.html)
type(qs_wf_snapshot_type) function, pointer, public	wfi_get_snapshot (wf_history, wf_index)
	returns a snapshot, the first being the latest snapshot

Detailed Description

interpolate the wavefunctions to speed up the convergence when doing MD

History

12.2002 created [fawzi] 02.2005 wf_mol added [MI]

Author

fawzi

Function/Subroutine Documentation

wfs_release()

subroutine qs_wf_history_types::wfs_release

(

type(qs_wf_snapshot_type), intent(inout)

snapshot

)

releases a snapshot of a wavefunction (see doc/ReferenceCounting.html)

Parameters

snapshot

the snapshot to release

History

02.2003 created [fawzi] 02.2005 wf_mol added [MI]

Author

fawzi

Definition at line 126 of file qs_wf_history_types.F.

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wfi_retain()

subroutine, public qs_wf_history_types::wfi_retain

(

type(qs_wf_history_type), pointer

wf_history

)

retains a wf history (see doc/ReferenceCounting.html)

Parameters

wf_history

the wf_history to retain

History

02.2003 created [fawzi]

Author

fawzi

Definition at line 155 of file qs_wf_history_types.F.

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wfi_release()

subroutine, public qs_wf_history_types::wfi_release

(

type(qs_wf_history_type), pointer

wf_history

)

releases a wf_history of a wavefunction (see doc/ReferenceCounting.html)

Parameters

wf_history

the wf_history to release

History

02.2003 created [fawzi]

Author

fawzi

Definition at line 171 of file qs_wf_history_types.F.

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wfi_get_snapshot()

type(qs_wf_snapshot_type) function, pointer, public qs_wf_history_types::wfi_get_snapshot	(	type(qs_wf_history_type), pointer	wf_history,
		integer, intent(in)	wf_index
	)

returns a snapshot, the first being the latest snapshot

Parameters

wf_history	the plage where to get the snapshot
wf_index	the index of the snapshot you want

Returns

...

History

12.2002 created [fawzi]

Author

fawzi

Definition at line 204 of file qs_wf_history_types.F.

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