Documentation for module kg_environment

Routines for a Kim-Gordon-like partitioning into molecular subunits

source: kg_environment.F
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public Subroutines/Functions:

builds either the full neighborlist or neighborlists of molecular. subsets, depending on parameter values
...
Allocates and intitializes kg_env

SUBROUTINEkg_build_neighborlist(qs_env, sab_orb, sac_kin, molecular, subset_of_mol, current_subset)

builds either the full neighborlist or neighborlists of molecular

subsets, depending on parameter values

Arguments:
POINTER
:: qs_env ...
OPTIONAL, POINTER
:: sab_orb(:) the return type, a neighborlist
OPTIONAL, POINTER
:: sac_kin(:) ...
LOGICAL,
OPTIONAL
:: molecular if false, the full neighborlist is build
INTEGER,
OPTIONAL, POINTER
:: subset_of_mol(:) the molecular subsets
INTEGER,
OPTIONAL
:: current_subset the subset of which the neighborlist is to be build

SUBROUTINEkg_build_subsets(kg_env, para_env)

...

Arguments:
POINTER
:: kg_env ...
POINTER
:: para_env ...

SUBROUTINEkg_env_create(qs_env, kg_env, qs_kind_set, input)

Allocates and intitializes kg_env

Arguments:
POINTER
:: qs_env ...
POINTER
:: kg_env the object to create
POINTER
:: qs_kind_set(:) ...
OPTIONAL, POINTER
:: input ...