Documentation for module qs_rho_methods

methods of the rho structure (defined in qs_rho_types)

source: qs_rho_methods.F
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public Subroutines/Functions:

Duplicates a pointer physically
rebuilds rho (if necessary allocating and initializing it)
updates rho_r and rho_g to the rho%rho_ao. if use_kinetic_energy_density also computes tau_r and tau_g

SUBROUTINEduplicate_rho_type(rho_input, rho_output, qs_env)

Duplicates a pointer physically

Arguments:
POINTER
:: rho_input The rho structure to be duplicated
POINTER
:: rho_output The duplicate rho structure
POINTER
:: qs_env The QS environment from which the auxiliary PW basis-set pool is taken

SUBROUTINEqs_rho_rebuild(rho, qs_env, rebuild_ao, rebuild_grids, admm, pw_env_external)

rebuilds rho (if necessary allocating and initializing it)

Arguments:
POINTER
:: rho the rho type to rebuild (defaults to qs_env%rho)
POINTER
:: qs_env the environment to which rho belongs
LOGICAL,
INTENT(in),
OPTIONAL
:: rebuild_ao if it is necessary to rebuild rho_ao. Defaults to true.
LOGICAL,
INTENT(in),
OPTIONAL
:: rebuild_grids if it in necessary to rebuild rho_r and rho_g. Defaults to false.
LOGICAL,
INTENT(in),
OPTIONAL
:: admm (use aux_fit basis)
OPTIONAL, POINTER
:: pw_env_external external plane wave environment

SUBROUTINEqs_rho_update_rho(rho_struct, qs_env, local_rho_set, pw_env_external, task_list_external)

updates rho_r and rho_g to the rho%rho_ao. if use_kinetic_energy_density also computes tau_r and tau_g

Arguments:
POINTER
:: rho_struct the rho structure that should be updated
POINTER
:: qs_env the qs_env rho_struct refers to the integrated charge in r space
OPTIONAL, POINTER
:: local_rho_set ...
OPTIONAL, POINTER
:: pw_env_external external plane wave environment
OPTIONAL, POINTER
:: task_list_external external task list