(git:c5411e0)
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Contains information about kpoints. More...
Data Fields | |
character(len=default_string_length) | kp_scheme |
integer, dimension(3) | nkp_grid |
real(kind=dp), dimension(3) | kp_shift |
logical | use_real_wfn |
logical | symmetry |
logical | full_grid |
logical | verbose |
real(kind=dp) | eps_geo |
integer | parallel_group_size |
integer | nkp |
real(kind=dp), dimension(:, :), pointer | xkp => Null() |
real(kind=dp), dimension(:), pointer | wkp => Null() |
type(mp_para_env_type), pointer | para_env => Null() |
type(cp_blacs_env_type), pointer | blacs_env_all => Null() |
type(mp_para_env_type), pointer | para_env_kp => Null() |
type(mp_para_env_type), pointer | para_env_inter_kp => Null() |
logical | iogrp |
integer | nkp_groups |
integer, dimension(:, :), pointer | kp_dist => Null() |
integer, dimension(2) | kp_range |
type(cp_blacs_env_type), pointer | blacs_env => Null() |
integer, dimension(:, :, :), pointer | cell_to_index => Null() |
integer, dimension(:, :), pointer | index_to_cell => Null() |
type(neighbor_list_set_p_type), dimension(:), pointer | sab_nl => Null() |
type(neighbor_list_set_p_type), dimension(:), pointer | sab_nl_nosym => Null() |
type(kpoint_env_p_type), dimension(:), pointer | kp_env => Null() |
type(kpoint_env_p_type), dimension(:), pointer | kp_aux_env => Null() |
type(kpoint_sym_p_type), dimension(:), pointer | kp_sym => Null() |
type(qs_matrix_pools_type), pointer | mpools => Null() |
type(qs_diis_buffer_type_kp), pointer | scf_diis_buffer => Null() |
type(qs_matrix_pools_type), pointer | mpools_aux_fit => Null() |
Contains information about kpoints.
kp_scheme | [input] Type of kpoint grid |
nkp_grid | [input] Grid points |
kp_shift | [input] Shift of the grid |
use_real_wfn | [input] real/complex wfn |
symmetry | [input] use symmetry (atoms) to reduce kpoints |
full_grid | [input] don't reduce kpoints at all |
verbose | [input] more output information |
eps_geo | [input] accuracy of atom symmetry detection |
parallel_group_size | [input] kpoint group size |
nkp | number of kpoints |
xkp | kpoint coordinates |
wkp | kpoint weights |
para_env | 'global' parallel environment |
para_env_kp | parallel environment of the kpoint calculation |
para_env_inter_kp | parallel environment between kpoints |
iogrp | this kpoint group has the IO processor |
nkp_groups | number of kpoint groups |
kp_dist | kpoints distribution on groups |
kp_range | kpoints distribution for local processor |
blacs_env | BLACS env for the kpoint group |
opmats | Operator matrices |
kp_env | Information for each kpoint |
mpools | FM matrix pools for kpoint groups |
Definition at line 138 of file kpoint_types.F.
character(len=default_string_length) kpoint_types::kpoint_type::kp_scheme |
Definition at line 139 of file kpoint_types.F.
integer, dimension(3) kpoint_types::kpoint_type::nkp_grid |
Definition at line 140 of file kpoint_types.F.
real(kind=dp), dimension(3) kpoint_types::kpoint_type::kp_shift |
Definition at line 141 of file kpoint_types.F.
logical kpoint_types::kpoint_type::use_real_wfn |
Definition at line 142 of file kpoint_types.F.
logical kpoint_types::kpoint_type::symmetry |
Definition at line 143 of file kpoint_types.F.
logical kpoint_types::kpoint_type::full_grid |
Definition at line 144 of file kpoint_types.F.
logical kpoint_types::kpoint_type::verbose |
Definition at line 145 of file kpoint_types.F.
real(kind=dp) kpoint_types::kpoint_type::eps_geo |
Definition at line 146 of file kpoint_types.F.
integer kpoint_types::kpoint_type::parallel_group_size |
Definition at line 147 of file kpoint_types.F.
integer kpoint_types::kpoint_type::nkp |
Definition at line 148 of file kpoint_types.F.
real(kind=dp), dimension(:, :), pointer kpoint_types::kpoint_type::xkp => Null() |
Definition at line 149 of file kpoint_types.F.
real(kind=dp), dimension(:), pointer kpoint_types::kpoint_type::wkp => Null() |
Definition at line 150 of file kpoint_types.F.
type(mp_para_env_type), pointer kpoint_types::kpoint_type::para_env => Null() |
Definition at line 152 of file kpoint_types.F.
type(cp_blacs_env_type), pointer kpoint_types::kpoint_type::blacs_env_all => Null() |
Definition at line 153 of file kpoint_types.F.
type(mp_para_env_type), pointer kpoint_types::kpoint_type::para_env_kp => Null() |
Definition at line 154 of file kpoint_types.F.
type(mp_para_env_type), pointer kpoint_types::kpoint_type::para_env_inter_kp => Null() |
Definition at line 154 of file kpoint_types.F.
logical kpoint_types::kpoint_type::iogrp |
Definition at line 156 of file kpoint_types.F.
integer kpoint_types::kpoint_type::nkp_groups |
Definition at line 157 of file kpoint_types.F.
integer, dimension(:, :), pointer kpoint_types::kpoint_type::kp_dist => Null() |
Definition at line 158 of file kpoint_types.F.
integer, dimension(2) kpoint_types::kpoint_type::kp_range |
Definition at line 159 of file kpoint_types.F.
type(cp_blacs_env_type), pointer kpoint_types::kpoint_type::blacs_env => Null() |
Definition at line 160 of file kpoint_types.F.
integer, dimension(:, :, :), pointer kpoint_types::kpoint_type::cell_to_index => Null() |
Definition at line 161 of file kpoint_types.F.
integer, dimension(:, :), pointer kpoint_types::kpoint_type::index_to_cell => Null() |
Definition at line 162 of file kpoint_types.F.
type(neighbor_list_set_p_type), dimension(:), pointer kpoint_types::kpoint_type::sab_nl => Null() |
Definition at line 163 of file kpoint_types.F.
type(neighbor_list_set_p_type), dimension(:), pointer kpoint_types::kpoint_type::sab_nl_nosym => Null() |
Definition at line 163 of file kpoint_types.F.
type(kpoint_env_p_type), dimension(:), pointer kpoint_types::kpoint_type::kp_env => Null() |
Definition at line 167 of file kpoint_types.F.
type(kpoint_env_p_type), dimension(:), pointer kpoint_types::kpoint_type::kp_aux_env => Null() |
Definition at line 169 of file kpoint_types.F.
type(kpoint_sym_p_type), dimension(:), pointer kpoint_types::kpoint_type::kp_sym => Null() |
Definition at line 171 of file kpoint_types.F.
type(qs_matrix_pools_type), pointer kpoint_types::kpoint_type::mpools => Null() |
Definition at line 173 of file kpoint_types.F.
type(qs_diis_buffer_type_kp), pointer kpoint_types::kpoint_type::scf_diis_buffer => Null() |
Definition at line 174 of file kpoint_types.F.
type(qs_matrix_pools_type), pointer kpoint_types::kpoint_type::mpools_aux_fit => Null() |
Definition at line 175 of file kpoint_types.F.