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

Detailed Description

Contains all the info needed for KG runs...

Parameters

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

History: 2012.07 created [Martin Haeufel]

Author: Martin Haeufel

Definition at line 102 of file kg_environment_types.F.

Field Documentation

◆ nspins

integer kg_environment_types::kg_environment_type::nspins

Definition at line 103 of file kg_environment_types.F.

◆ natom

integer kg_environment_types::kg_environment_type::natom

Definition at line 104 of file kg_environment_types.F.

◆ xc_section_kg

type(section_vals_type), pointer kg_environment_types::kg_environment_type::xc_section_kg

Definition at line 105 of file kg_environment_types.F.

◆ atom_to_molecule

integer, dimension(:), allocatable kg_environment_types::kg_environment_type::atom_to_molecule

Definition at line 106 of file kg_environment_types.F.

◆ molecule_set

type(molecule_type), dimension(:), pointer kg_environment_types::kg_environment_type::molecule_set

Definition at line 107 of file kg_environment_types.F.

◆ tnadd_method

integer kg_environment_types::kg_environment_type::tnadd_method

Definition at line 108 of file kg_environment_types.F.

◆ sab_orb_full

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.

◆ sac_kin

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.

◆ subset_of_mol

integer, dimension(:), pointer kg_environment_types::kg_environment_type::subset_of_mol

Definition at line 112 of file kg_environment_types.F.

◆ subset

type(subset_type), dimension(:), pointer kg_environment_types::kg_environment_type::subset

Definition at line 113 of file kg_environment_types.F.

◆ nsubsets

integer kg_environment_types::kg_environment_type::nsubsets

Definition at line 114 of file kg_environment_types.F.

◆ maxdegree

integer kg_environment_types::kg_environment_type::maxdegree

Definition at line 115 of file kg_environment_types.F.

◆ coloring_method

integer kg_environment_types::kg_environment_type::coloring_method

Definition at line 116 of file kg_environment_types.F.

◆ tnadd_mat

type(dbcsr_p_type), dimension(:), pointer kg_environment_types::kg_environment_type::tnadd_mat

Definition at line 118 of file kg_environment_types.F.

◆ lri_env

type(lri_environment_type), pointer kg_environment_types::kg_environment_type::lri_env

Definition at line 120 of file kg_environment_types.F.

◆ lri_env1

type(lri_environment_type), pointer kg_environment_types::kg_environment_type::lri_env1

Definition at line 120 of file kg_environment_types.F.

◆ lri_density

type(lri_density_type), pointer kg_environment_types::kg_environment_type::lri_density

Definition at line 121 of file kg_environment_types.F.

◆ lri_rho1

type(lri_density_type), pointer kg_environment_types::kg_environment_type::lri_rho1

Definition at line 121 of file kg_environment_types.F.

◆ int_grid_atom

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.

◆ int_grid_molecules

type(integration_grid_type), pointer kg_environment_types::kg_environment_type::int_grid_molecules

Definition at line 124 of file kg_environment_types.F.

◆ int_grid_full

type(integration_grid_type), pointer kg_environment_types::kg_environment_type::int_grid_full

Definition at line 125 of file kg_environment_types.F.

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

kg_environment_types.F

Data Fields