Storage of past states of the qs_env. Methods to interpolate (or actually normally extrapolate) the new guess for density and wavefunctions. More...

Functions/Subroutines
subroutine, public	wfi_create (wf_history, interpolation_method_nr, extrapolation_order, has_unit_metric)
	... More...

subroutine, public	wfi_create_for_kp (wf_history)
	... More...

character(len=30) function, public	wfi_get_method_label (method_nr)
	returns a string describing the interpolation method More...

subroutine, public	wfi_extrapolate (wf_history, qs_env, dt, extrapolation_method_nr, orthogonal_wf)
	calculates the new starting state for the scf for the next wf optimization More...

subroutine, public	wfi_update (wf_history, qs_env, dt)
	updates the snapshot buffer, taking a new snapshot More...

subroutine, public	reorthogonalize_vectors (qs_env, v_matrix, n_col)
	reorthogonalizes the mos More...

subroutine, public	wfi_purge_history (qs_env)
	purges wf_history retaining only the latest snapshot More...

Detailed Description

Storage of past states of the qs_env. Methods to interpolate (or actually normally extrapolate) the new guess for density and wavefunctions.

Note: Most of the last snapshot should actually be in qs_env, but taking advantage of it would make the programming much convoluted

History: 02.2003 created [fawzi] 11.2003 Joost VandeVondele : Implemented Nth order PS extrapolation 02.2005 modified for KG_GPW [MI]

Author: fawzi

Function/Subroutine Documentation

◆ wfi_create()

subroutine, public qs_wf_history_methods::wfi_create	(	type(qs_wf_history_type), pointer	wf_history,
		integer, intent(in)	interpolation_method_nr,
		integer, intent(in)	extrapolation_order,
		logical, intent(in)	has_unit_metric
	)

...

Parameters

wf_history	...
interpolation_method_nr	the tag of the method used for the extrapolation of the initial density for the next md step (see qs_wf_history_types:wfi_*_method_nr)
extrapolation_order	...
has_unit_metric	...

History: 02.2003 created [fawzi]

Author: fawzi

Definition at line 294 of file qs_wf_history_methods.F.

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◆ wfi_create_for_kp()

subroutine, public qs_wf_history_methods::wfi_create_for_kp ( type(qs_wf_history_type), pointer wf_history )

...

Parameters

wf_history ...

History: 06.2015 created [jhu]

Author: fawzi

Definition at line 378 of file qs_wf_history_methods.F.

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◆ wfi_get_method_label()

character(len=30) function, public qs_wf_history_methods::wfi_get_method_label ( integer, intent(in) method_nr )

returns a string describing the interpolation method

Parameters

method_nr ...

Returns: ...

History: 02.2003 created [fawzi]

Author: fawzi

Definition at line 407 of file qs_wf_history_methods.F.

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◆ wfi_extrapolate()

subroutine, public qs_wf_history_methods::wfi_extrapolate	(	type(qs_wf_history_type), pointer	wf_history,
		type(qs_environment_type), pointer	qs_env,
		real(kind=dp), intent(in)	dt,
		integer, intent(out), optional	extrapolation_method_nr,
		logical, intent(out), optional	orthogonal_wf
	)

calculates the new starting state for the scf for the next wf optimization

Parameters

wf_history	the previous history needed to extrapolate
qs_env	the qs env with the latest result, and that will contain the new starting state
dt	the time at which to extrapolate (wrt. to the last snapshot)
extrapolation_method_nr	returns the extrapolation method used
orthogonal_wf	...

History: 02.2003 created [fawzi] 11.2003 Joost VandeVondele : Implemented Nth order PS extrapolation

Author: fawzi

Definition at line 454 of file qs_wf_history_methods.F.

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◆ wfi_update()

subroutine, public qs_wf_history_methods::wfi_update	(	type(qs_wf_history_type), pointer	wf_history,
		type(qs_environment_type), pointer	qs_env,
		real(kind=dp), intent(in)	dt
	)

updates the snapshot buffer, taking a new snapshot

Parameters

wf_history	the history buffer to update
qs_env	the qs_env we get the info from
dt	...

History: 02.2003 created [fawzi]

Author: fawzi

Definition at line 967 of file qs_wf_history_methods.F.

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◆ reorthogonalize_vectors()

subroutine, public qs_wf_history_methods::reorthogonalize_vectors	(	type(qs_environment_type), pointer	qs_env,
		type(cp_fm_type), intent(in)	v_matrix,
		integer, intent(in), optional	n_col
	)

reorthogonalizes the mos

Parameters

qs_env	the qs_env in which to orthogonalize
v_matrix	the vectors to orthogonalize
n_col	number of column of v to orthogonalize

History: 04.2003 created [fawzi]

Author: Fawzi Mohamed

Definition at line 995 of file qs_wf_history_methods.F.

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◆ wfi_purge_history()

subroutine, public qs_wf_history_methods::wfi_purge_history ( type(qs_environment_type), pointer qs_env )

purges wf_history retaining only the latest snapshot

Parameters

qs_env the qs env with the latest result, and that will contain the purged wf_history

History: 05.2016 created [Nico Holmberg]

Author: Nico Holmberg

Definition at line 1062 of file qs_wf_history_methods.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ wfi_create()

◆ wfi_create_for_kp()

◆ wfi_get_method_label()

◆ wfi_extrapolate()

◆ wfi_update()

◆ reorthogonalize_vectors()

◆ wfi_purge_history()