keeps the density in various representations, keeping track of which ones are valid. More...
Collaboration diagram for qs_rho_types::qs_rho_type:
Private Attributes | |
| TYPE(cp_dbcsr_p_type), dimension(:), pointer | rho_ao |
| TYPE(pw_p_type), dimension(:), pointer | rho_g |
| TYPE(pw_p_type), dimension(:), pointer | rho_r |
| TYPE(pw_p_type), dimension(:), pointer | drho_g |
| TYPE(pw_p_type), dimension(:), pointer | drho_r |
| TYPE(pw_p_type), dimension(:), pointer | tau_g |
| TYPE(pw_p_type), dimension(:), pointer | tau_r |
| LOGICAL | rho_g_valid |
| LOGICAL | rho_r_valid |
| LOGICAL | drho_r_valid |
| LOGICAL | drho_g_valid |
| LOGICAL | tau_r_valid |
| LOGICAL | tau_g_valid |
| LOGICAL | soft_valid |
| INTEGER | ref_count |
| INTEGER | id_nr |
| INTEGER | rebuild_each |
| REAL(KIND=dp), dimension(:), pointer | tot_rho_r |
| REAL(KIND=dp), dimension(:), pointer | tot_rho_g |
Detailed Description
keeps the density in various representations, keeping track of which ones are valid.
- Parameters:
-
most attributes are array with either lda or lsd_alpha,lsd_beta. rho_ao the filterd rho in the localized atom basis (to have rho(r) the filtred matrix is enough, but rho(r,r') is lost). rho_r grids with rho in the real space tau_r grids with the kinetic energy density in real space rho_g grids with rho in the g space tau_g grids with the kinetic energy density in g space rho_g_valid,rho_r_valid,tau_r_valid,tau_g_valid,: if the corresponding component is valid ref_count the reference count, when it becomes 0 the type is deallocated. rebuild_each how often a rebuild should be done by default tot_rho_r the total charge in r space (valid only if rho_r is)
- Note:
- If pw_p_type would implement retain/release it would be nice to store also the core charge and the qs_charges in this structure...
- History
- 08.2002 created [fawzi]
Definition at line 55 of file qs_rho_types.f90.
Member Data Documentation
TYPE(pw_p_type),dimension(:),pointer qs_rho_types::qs_rho_type::drho_g [private] |
Definition at line 58 of file qs_rho_types.f90.
LOGICAL qs_rho_types::qs_rho_type::drho_g_valid [private] |
Definition at line 60 of file qs_rho_types.f90.
TYPE(pw_p_type),dimension(:),pointer qs_rho_types::qs_rho_type::drho_r [private] |
Definition at line 58 of file qs_rho_types.f90.
LOGICAL qs_rho_types::qs_rho_type::drho_r_valid [private] |
Definition at line 60 of file qs_rho_types.f90.
INTEGER qs_rho_types::qs_rho_type::id_nr [private] |
Definition at line 67 of file qs_rho_types.f90.
Definition at line 67 of file qs_rho_types.f90.
INTEGER qs_rho_types::qs_rho_type::ref_count [private] |
Definition at line 67 of file qs_rho_types.f90.
TYPE(cp_dbcsr_p_type),dimension(:),pointer qs_rho_types::qs_rho_type::rho_ao [private] |
Definition at line 56 of file qs_rho_types.f90.
TYPE(pw_p_type),dimension(:),pointer qs_rho_types::qs_rho_type::rho_g [private] |
Definition at line 57 of file qs_rho_types.f90.
LOGICAL qs_rho_types::qs_rho_type::rho_g_valid [private] |
Definition at line 60 of file qs_rho_types.f90.
TYPE(pw_p_type),dimension(:),pointer qs_rho_types::qs_rho_type::rho_r [private] |
Definition at line 57 of file qs_rho_types.f90.
LOGICAL qs_rho_types::qs_rho_type::rho_r_valid [private] |
Definition at line 60 of file qs_rho_types.f90.
LOGICAL qs_rho_types::qs_rho_type::soft_valid [private] |
Definition at line 60 of file qs_rho_types.f90.
TYPE(pw_p_type),dimension(:),pointer qs_rho_types::qs_rho_type::tau_g [private] |
Definition at line 59 of file qs_rho_types.f90.
LOGICAL qs_rho_types::qs_rho_type::tau_g_valid [private] |
Definition at line 60 of file qs_rho_types.f90.
TYPE(pw_p_type),dimension(:),pointer qs_rho_types::qs_rho_type::tau_r [private] |
Definition at line 59 of file qs_rho_types.f90.
LOGICAL qs_rho_types::qs_rho_type::tau_r_valid [private] |
Definition at line 60 of file qs_rho_types.f90.
REAL(KIND = dp),dimension(:),pointer qs_rho_types::qs_rho_type::tot_rho_g [private] |
Definition at line 70 of file qs_rho_types.f90.
REAL(KIND = dp),dimension(:),pointer qs_rho_types::qs_rho_type::tot_rho_r [private] |
Definition at line 70 of file qs_rho_types.f90.
The documentation for this struct was generated from the following file:
