(git:c5411e0)
|
keeps the density in various representations, keeping track of which ones are valid. More...
Data Fields | |
type(kpoint_transitional_type) | rho_ao_im |
type(pw_r3d_rs_type), dimension(:), pointer | rho_r => Null() |
type(pw_c1d_gs_type), dimension(:), pointer | rho_g => Null() |
type(pw_r3d_rs_type), dimension(:), pointer | tau_r => Null() |
type(pw_c1d_gs_type), dimension(:), pointer | tau_g => Null() |
type(pw_r3d_rs_type), dimension(:, :), pointer | drho_r => NULL() |
type(pw_c1d_gs_type), dimension(:, :), pointer | drho_g => NULL() |
type(pw_r3d_rs_type), pointer | rho_r_sccs => Null() |
logical | rho_g_valid = .FALSE. |
logical | rho_r_valid = .FALSE. |
logical | drho_r_valid = .FALSE. |
logical | drho_g_valid = .FALSE. |
logical | tau_r_valid = .FALSE. |
logical | tau_g_valid = .FALSE. |
logical | soft_valid = .FALSE. |
logical | complex_rho_ao = .FALSE. |
real(kind=dp), dimension(:), pointer | tot_rho_r => Null() |
real(kind=dp), dimension(:), pointer | tot_rho_g => Null() |
keeps the density in various representations, keeping track of which ones are valid.
most | attributes are array with either lda or lsd_alpha,lsd_beta. |
rho_ao | the filtered rho in the localized atom basis (to have rho(r) the filtered matrix is enough, but rho(r,r') is lost). |
rho_ao_kp | the filtered rho in the localized atom basis (to have rho(r) the filtered matrix is enough, but rho(r,r') is lost). for kpoints, in real space index form |
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 |
tot_rho_r | the total charge in r space (valid only if rho_r is) |
Definition at line 62 of file qs_rho_types.F.
type(kpoint_transitional_type) qs_rho_types::qs_rho_type::rho_ao_im |
Definition at line 65 of file qs_rho_types.F.
type(pw_r3d_rs_type), dimension(:), pointer qs_rho_types::qs_rho_type::rho_r => Null() |
Definition at line 66 of file qs_rho_types.F.
type(pw_c1d_gs_type), dimension(:), pointer qs_rho_types::qs_rho_type::rho_g => Null() |
Definition at line 67 of file qs_rho_types.F.
type(pw_r3d_rs_type), dimension(:), pointer qs_rho_types::qs_rho_type::tau_r => Null() |
Definition at line 68 of file qs_rho_types.F.
type(pw_c1d_gs_type), dimension(:), pointer qs_rho_types::qs_rho_type::tau_g => Null() |
Definition at line 69 of file qs_rho_types.F.
type(pw_r3d_rs_type), dimension(:, :), pointer qs_rho_types::qs_rho_type::drho_r => NULL() |
Definition at line 70 of file qs_rho_types.F.
type(pw_c1d_gs_type), dimension(:, :), pointer qs_rho_types::qs_rho_type::drho_g => NULL() |
Definition at line 71 of file qs_rho_types.F.
type(pw_r3d_rs_type), pointer qs_rho_types::qs_rho_type::rho_r_sccs => Null() |
Definition at line 73 of file qs_rho_types.F.
logical qs_rho_types::qs_rho_type::rho_g_valid = .FALSE. |
Definition at line 74 of file qs_rho_types.F.
logical qs_rho_types::qs_rho_type::rho_r_valid = .FALSE. |
Definition at line 74 of file qs_rho_types.F.
logical qs_rho_types::qs_rho_type::drho_r_valid = .FALSE. |
Definition at line 74 of file qs_rho_types.F.
logical qs_rho_types::qs_rho_type::drho_g_valid = .FALSE. |
Definition at line 74 of file qs_rho_types.F.
logical qs_rho_types::qs_rho_type::tau_r_valid = .FALSE. |
Definition at line 74 of file qs_rho_types.F.
logical qs_rho_types::qs_rho_type::tau_g_valid = .FALSE. |
Definition at line 74 of file qs_rho_types.F.
logical qs_rho_types::qs_rho_type::soft_valid = .FALSE. |
Definition at line 74 of file qs_rho_types.F.
logical qs_rho_types::qs_rho_type::complex_rho_ao = .FALSE. |
Definition at line 74 of file qs_rho_types.F.
real(kind=dp), dimension(:), pointer qs_rho_types::qs_rho_type::tot_rho_r => Null() |
Definition at line 82 of file qs_rho_types.F.
real(kind=dp), dimension(:), pointer qs_rho_types::qs_rho_type::tot_rho_g => Null() |
Definition at line 82 of file qs_rho_types.F.