qs_wf_history_types::qs_wf_snapshot_type Type Reference

represent a past snapshot of the wavefunction. some elements might not be associated (to spare memory) depending on how the snapshot was taken More...

Data Fields
type(cp_fm_type), dimension(:), pointer	wf
type(pw_r3d_rs_type), dimension(:), pointer	rho_r
type(pw_c1d_gs_type), dimension(:), pointer	rho_g
type(dbcsr_p_type), dimension(:), pointer	rho_ao
type(dbcsr_p_type), dimension(:, :), pointer	rho_ao_kp
type(dbcsr_type), pointer	overlap
type(qs_rho_type), pointer	rho_frozen
real(kind=dp)	dt

Detailed Description

represent a past snapshot of the wavefunction. some elements might not be associated (to spare memory) depending on how the snapshot was taken

Parameters

wf	the wavefunctions
rho_r	the density in r space
rho_g	the density in g space
rho_ao	the density in ao space
overlap	the overlap matrix
rho_frozen	the frozen density structure
dt	the time of the snapshot (wrf to te previous snapshot!)

Note

keep track also of occupation numbers and energies?

History

02.2003 created [fawzi] 02.2005 wf_mol added [MI]

Author

fawzi

Definition at line 58 of file qs_wf_history_types.F.

Field Documentation

wf

type(cp_fm_type), dimension(:), pointer qs_wf_history_types::qs_wf_snapshot_type::wf

Definition at line 59 of file qs_wf_history_types.F.

rho_r

type(pw_r3d_rs_type), dimension(:), pointer qs_wf_history_types::qs_wf_snapshot_type::rho_r

Definition at line 60 of file qs_wf_history_types.F.

rho_g

type(pw_c1d_gs_type), dimension(:), pointer qs_wf_history_types::qs_wf_snapshot_type::rho_g

Definition at line 61 of file qs_wf_history_types.F.

rho_ao

type(dbcsr_p_type), dimension(:), pointer qs_wf_history_types::qs_wf_snapshot_type::rho_ao

Definition at line 62 of file qs_wf_history_types.F.

rho_ao_kp

type(dbcsr_p_type), dimension(:, :), pointer qs_wf_history_types::qs_wf_snapshot_type::rho_ao_kp

Definition at line 63 of file qs_wf_history_types.F.

overlap

type(dbcsr_type), pointer qs_wf_history_types::qs_wf_snapshot_type::overlap

Definition at line 64 of file qs_wf_history_types.F.

rho_frozen

type(qs_rho_type), pointer qs_wf_history_types::qs_wf_snapshot_type::rho_frozen

Definition at line 65 of file qs_wf_history_types.F.

dt

real(kind=dp) qs_wf_history_types::qs_wf_snapshot_type::dt

Definition at line 66 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