qs_wf_history_types::qs_wf_history_type Type Reference

keeps track of the previous wavefunctions and can extrapolate them for the next step of md More...

Data Fields
integer	ref_count
integer	memory_depth
integer	last_state_index
integer	interpolation_method_nr
integer	snapshot_count
logical	store_wf
logical	store_rho_r
logical	store_rho_g
logical	store_rho_ao
logical	store_rho_ao_kp
logical	store_overlap
logical	store_frozen_density
type(qs_wf_snapshot_p_type), dimension(:), pointer	past_states

Detailed Description

keeps track of the previous wavefunctions and can extrapolate them for the next step of md

Parameters

ref_cont	reference count (see doc/ReferenceCounting.html)
memory_depth	how many snapshots should be stored
last_state_index	index of the latest snapshot
past_states	array with the past states (index starts at last_state_index)
interpolation_method_nr	the tag of the method used to extrapolate the new start state for qs
snapshot_count	number of snapshot taken so far (cumulative, can be bigger than the history depth)

Note

use a linked list for the past states ?

History

02.2003 created [fawzi]

Author

fawzi

Definition at line 98 of file qs_wf_history_types.F.

Field Documentation

ref_count

integer qs_wf_history_types::qs_wf_history_type::ref_count

Definition at line 99 of file qs_wf_history_types.F.

memory_depth

integer qs_wf_history_types::qs_wf_history_type::memory_depth

Definition at line 99 of file qs_wf_history_types.F.

last_state_index

integer qs_wf_history_types::qs_wf_history_type::last_state_index

Definition at line 99 of file qs_wf_history_types.F.

interpolation_method_nr

integer qs_wf_history_types::qs_wf_history_type::interpolation_method_nr

Definition at line 99 of file qs_wf_history_types.F.

snapshot_count

integer qs_wf_history_types::qs_wf_history_type::snapshot_count

Definition at line 99 of file qs_wf_history_types.F.

store_wf

logical qs_wf_history_types::qs_wf_history_type::store_wf

Definition at line 101 of file qs_wf_history_types.F.

store_rho_r

logical qs_wf_history_types::qs_wf_history_type::store_rho_r

Definition at line 101 of file qs_wf_history_types.F.

store_rho_g

logical qs_wf_history_types::qs_wf_history_type::store_rho_g

Definition at line 101 of file qs_wf_history_types.F.

store_rho_ao

logical qs_wf_history_types::qs_wf_history_type::store_rho_ao

Definition at line 101 of file qs_wf_history_types.F.

store_rho_ao_kp

logical qs_wf_history_types::qs_wf_history_type::store_rho_ao_kp

Definition at line 101 of file qs_wf_history_types.F.

store_overlap

logical qs_wf_history_types::qs_wf_history_type::store_overlap

Definition at line 101 of file qs_wf_history_types.F.

store_frozen_density

logical qs_wf_history_types::qs_wf_history_type::store_frozen_density

Definition at line 101 of file qs_wf_history_types.F.

past_states

type(qs_wf_snapshot_p_type), dimension(:), pointer qs_wf_history_types::qs_wf_history_type::past_states

Definition at line 103 of file qs_wf_history_types.F.

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The documentation for this type was generated from the following file:

• qs_wf_history_types.F