qs_wf_history_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
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.

Functions/Subroutines
subroutine, public	qs_wf_history_methods::wfi_create (wf_history, interpolation_method_nr, extrapolation_order, has_unit_metric)
	... More...
subroutine, public	qs_wf_history_methods::wfi_create_for_kp (wf_history)
	... More...
character(len=30) function, public	qs_wf_history_methods::wfi_get_method_label (method_nr)
	returns a string describing the interpolation method More...
subroutine, public	qs_wf_history_methods::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	qs_wf_history_methods::wfi_update (wf_history, qs_env, dt)
	updates the snapshot buffer, taking a new snapshot More...
subroutine, public	qs_wf_history_methods::reorthogonalize_vectors (qs_env, v_matrix, n_col)
	reorthogonalizes the mos More...
subroutine, public	qs_wf_history_methods::wfi_purge_history (qs_env)
	purges wf_history retaining only the latest snapshot More...