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

Functions/Subroutines
subroutine, public	wfi_retain (wf_history)
	retains a wf history (see doc/ReferenceCounting.html) More...

subroutine, public	wfi_release (wf_history)
	releases a wf_history of a wavefunction (see doc/ReferenceCounting.html) More...

type(qs_wf_snapshot_type) function, pointer, public	wfi_get_snapshot (wf_history, wf_index)
	returns a snapshot, the first being the latest snapshot More...

Detailed Description

interpolate the wavefunctions to speed up the convergence when doing MD

Function/Subroutine Documentation

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

Definition at line 154 of file qs_wf_history_types.F.

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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

Definition at line 170 of file qs_wf_history_types.F.

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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

Definition at line 203 of file qs_wf_history_types.F.

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