Documentation for module kg_environment_types

Types needed for a for a Kim-Gordon-like partitioning into molecular subunits

source: kg_environment_types.F
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public Types:

kg_environment_type
Contains all the info needed for KG runs...
energy_correction_type
Contains information on the energy correction functional for KG

public Subroutines/Functions:

SUBROUTINE
kg_env_release (kg_env)
...

public Types:

TYPE :: energy_correction_type

Contains information on the energy correction functional for KG


CHARACTER(20)
:: ec_name ...
INTEGER
:: energy_functional ...
INTEGER
:: ks_solver ...
INTEGER
:: factorization ...
REAL(dp)
:: eps_default ...
CHARACTER(20)
:: basis ...
LOGICAL
:: mao ...
INTEGER
:: mao_max_iter ...
REAL(dp)
:: mao_eps_grad ...
REAL(dp)
:: etotal ...
REAL(dp)
:: eband ...
REAL(dp)
:: exc ...
REAL(dp)
:: ehartree ...
REAL(dp)
:: vhxc ...
REAL(dp)
:: edispersion ...
DIMENSION(:), POINTER :: sab_orb ...
DIMENSION(:), POINTER :: sac_ppl ...
DIMENSION(:), POINTER :: sap_ppnl ...
POINTER :: task_list ...
POINTER :: xc_section ...
POINTER :: dispersion_env ...
DIMENSION(:,:), POINTER :: matrix_ks ...
DIMENSION(:,:), POINTER :: matrix_h ...
DIMENSION(:,:), POINTER :: matrix_s ...
DIMENSION(:,:), POINTER :: matrix_t ...
DIMENSION(:,:), POINTER :: matrix_p ...
DIMENSION(:), POINTER :: mao_coef ...

TYPE :: kg_environment_type

Contains all the info needed for KG runs...


INTEGER
:: nspins ...
INTEGER
:: natom ...
POINTER :: xc_section_kg XC section with only the KE functional
INTEGER,
ALLOCATABLE, DIMENSION(:) :: atom_to_molecule ...
DIMENSION(:), POINTER :: molecule_set set of molecular entities as in qs_env
DIMENSION(:), POINTER :: tnadd_mat ...
DIMENSION(:), POINTER :: sab_orb_full full neighborlist (build with molecular=.FALSE.) needed for the coloring
DIMENSION(:), POINTER :: sac_kin ...
INTEGER,
DIMENSION(:), POINTER :: subset_of_mol ith entry contains the index of the subset, the ith molecule belongs to
DIMENSION(:), POINTER :: subset task list and neighbor list of each subset of molecules
INTEGER
:: nsubsets number of subsets
INTEGER
:: maxdegree ...
INTEGER
:: coloring_method ...
INTEGER
:: tnadd_method ...
LOGICAL
:: energy_correction ...
:: ec_env ...

SUBROUTINEkg_env_release(kg_env)

...

Arguments:
POINTER
:: kg_env ...

private Parameters/Types:

private Types:

TYPE :: subset_type

...


DIMENSION(:), POINTER :: sab_orb ...
POINTER :: task_list ...