(git:c5411e0)
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Contains all the info needed for KG runs... More...
Data Fields | |
integer | nspins |
integer | natom |
type(section_vals_type), pointer | xc_section_kg |
integer, dimension(:), allocatable | atom_to_molecule |
type(molecule_type), dimension(:), pointer | molecule_set |
integer | tnadd_method |
type(neighbor_list_set_p_type), dimension(:), pointer | sab_orb_full |
type(neighbor_list_set_p_type), dimension(:), pointer | sac_kin |
integer, dimension(:), pointer | subset_of_mol |
type(subset_type), dimension(:), pointer | subset |
integer | nsubsets |
integer | maxdegree |
integer | coloring_method |
type(dbcsr_p_type), dimension(:), pointer | tnadd_mat |
type(lri_environment_type), pointer | lri_env |
type(lri_environment_type), pointer | lri_env1 |
type(lri_density_type), pointer | lri_density |
type(lri_density_type), pointer | lri_rho1 |
type(atom_integration_grid_type), pointer | int_grid_atom |
type(integration_grid_type), pointer | int_grid_molecules |
type(integration_grid_type), pointer | int_grid_full |
Contains all the info needed for KG runs...
xc_section_kg | XC section with only the KE functional |
molecule_set | set of molecular entities as in qs_env |
sab_orb_full | full neighborlist (build with molecular=.FALSE.) needed for the coloring |
subset_of_mol | ith entry contains the index of the subset, the ith molecule belongs to |
subset | task list and neighbor list of each subset of molecules |
nsubsets | number of subsets |
Definition at line 102 of file kg_environment_types.F.
integer kg_environment_types::kg_environment_type::nspins |
Definition at line 103 of file kg_environment_types.F.
integer kg_environment_types::kg_environment_type::natom |
Definition at line 104 of file kg_environment_types.F.
type(section_vals_type), pointer kg_environment_types::kg_environment_type::xc_section_kg |
Definition at line 105 of file kg_environment_types.F.
integer, dimension(:), allocatable kg_environment_types::kg_environment_type::atom_to_molecule |
Definition at line 106 of file kg_environment_types.F.
type(molecule_type), dimension(:), pointer kg_environment_types::kg_environment_type::molecule_set |
Definition at line 107 of file kg_environment_types.F.
integer kg_environment_types::kg_environment_type::tnadd_method |
Definition at line 108 of file kg_environment_types.F.
type(neighbor_list_set_p_type), dimension(:), pointer kg_environment_types::kg_environment_type::sab_orb_full |
Definition at line 109 of file kg_environment_types.F.
type(neighbor_list_set_p_type), dimension(:), pointer kg_environment_types::kg_environment_type::sac_kin |
Definition at line 109 of file kg_environment_types.F.
integer, dimension(:), pointer kg_environment_types::kg_environment_type::subset_of_mol |
Definition at line 112 of file kg_environment_types.F.
type(subset_type), dimension(:), pointer kg_environment_types::kg_environment_type::subset |
Definition at line 113 of file kg_environment_types.F.
integer kg_environment_types::kg_environment_type::nsubsets |
Definition at line 114 of file kg_environment_types.F.
integer kg_environment_types::kg_environment_type::maxdegree |
Definition at line 115 of file kg_environment_types.F.
integer kg_environment_types::kg_environment_type::coloring_method |
Definition at line 116 of file kg_environment_types.F.
type(dbcsr_p_type), dimension(:), pointer kg_environment_types::kg_environment_type::tnadd_mat |
Definition at line 118 of file kg_environment_types.F.
type(lri_environment_type), pointer kg_environment_types::kg_environment_type::lri_env |
Definition at line 120 of file kg_environment_types.F.
type(lri_environment_type), pointer kg_environment_types::kg_environment_type::lri_env1 |
Definition at line 120 of file kg_environment_types.F.
type(lri_density_type), pointer kg_environment_types::kg_environment_type::lri_density |
Definition at line 121 of file kg_environment_types.F.
type(lri_density_type), pointer kg_environment_types::kg_environment_type::lri_rho1 |
Definition at line 121 of file kg_environment_types.F.
type(atom_integration_grid_type), pointer kg_environment_types::kg_environment_type::int_grid_atom |
Definition at line 123 of file kg_environment_types.F.
type(integration_grid_type), pointer kg_environment_types::kg_environment_type::int_grid_molecules |
Definition at line 124 of file kg_environment_types.F.
type(integration_grid_type), pointer kg_environment_types::kg_environment_type::int_grid_full |
Definition at line 125 of file kg_environment_types.F.