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 => NULL()

type(pw_r3d_rs_type), dimension(:), pointer	rho_r => NULL()

type(pw_c1d_gs_type), dimension(:), pointer	rho_g => NULL()

type(dbcsr_p_type), dimension(:), pointer	rho_ao => NULL()

type(dbcsr_p_type), dimension(:, :), pointer	rho_ao_kp => NULL()

type(dbcsr_type), pointer	overlap => NULL()

type(qs_rho_type), pointer	rho_frozen => NULL()

real(kind=dp)	dt = 0.0_dp

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 => NULL()

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 => NULL()

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 => NULL()

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 => NULL()

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 => NULL()

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 => NULL()

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 => NULL()

Definition at line 65 of file qs_wf_history_types.F.

◆ dt

real(kind=dp) qs_wf_history_types::qs_wf_snapshot_type::dt = 0.0_dp

Definition at line 66 of file qs_wf_history_types.F.

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

qs_wf_history_types.F

Data Fields