Documentation for module qs_wf_history_methods

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

source: qs_wf_history_methods.F
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public Subroutines/Functions:

reorthogonalizes the mos
...
...
calculates the new starting state for the scf for the next wf optimization
FUNCTION
CHARACTER(30)
wfi_get_method_label (method_nr)
returns a string describing the interpolation method
purges wf_history retaining only the latest snapshot
updates the snapshot buffer, taking a new snapshot

SUBROUTINEreorthogonalize_vectors(qs_env, v_matrix, n_col)

reorthogonalizes the mos

Arguments:
POINTER
:: qs_env the qs_env in which to orthogonalize
TYPE(cp_fm_type),
POINTER
:: v_matrix the vectors to orthogonalize
INTEGER,
INTENT(in),
OPTIONAL
:: n_col number of column of v to orthogonalize

SUBROUTINEwfi_create(wf_history, interpolation_method_nr, extrapolation_order, has_unit_metric)

...

Arguments:
POINTER
:: wf_history ...
INTEGER,
INTENT(in)
:: interpolation_method_nr the tag of the method used for the extrapolation of the intial density for the next md step (see qs_wf_history_types:wfi_*_method_nr)
INTEGER,
INTENT(in)
:: extrapolation_order ...
LOGICAL,
INTENT(in)
:: has_unit_metric ...

SUBROUTINEwfi_create_for_kp(wf_history)

...

Arguments:
POINTER
:: wf_history ...

SUBROUTINEwfi_extrapolate(wf_history, qs_env, dt, extrapolation_method_nr, orthogonal_wf)

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

Arguments:
POINTER
:: wf_history the previous history needed to extrapolate
POINTER
:: qs_env the qs env with the latest result, and that will contain the new starting state
REAL(dp),
INTENT(in)
:: dt the time at which to extrapolate (wrt. to the last snapshot)
INTEGER,
INTENT(out),
OPTIONAL
:: extrapolation_method_nr returns the extrapolation method used
LOGICAL,
INTENT(out),
OPTIONAL
:: orthogonal_wf ...

FUNCTIONwfi_get_method_label(method_nr)

returns a string describing the interpolation method

Return Value ::
CHARACTER(30)
Arguments:
INTEGER,
INTENT(in)
:: method_nr ...

SUBROUTINEwfi_purge_history(qs_env)

purges wf_history retaining only the latest snapshot

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

SUBROUTINEwfi_update(wf_history, qs_env, dt)

updates the snapshot buffer, taking a new snapshot

Arguments:
POINTER
:: wf_history the history buffer to update
POINTER
:: qs_env the qs_env we get the info from
REAL(dp),
INTENT(in)
:: dt ...