Documentation for module qs_scf

Routines for the Quickstep SCF run.

source: qs_scf.F
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public Subroutines/Functions:

perform a CDFT scf procedure in the given qs_env
SUBROUTINE
scf (qs_env)
perform an scf procedure in the given qs_env
perform cleanup operations (like releasing temporary storage) at the end of the scf
perform an scf loop

SUBROUTINEcdft_scf(qs_env, should_stop)

perform a CDFT scf procedure in the given qs_env

Arguments:
POINTER
:: qs_env the qs_environment where to perform the scf procedure
LOGICAL,
INTENT(out)
:: should_stop flag determing if calculation should stop

SUBROUTINEscf(qs_env)

perform an scf procedure in the given qs_env

Arguments:
POINTER
:: qs_env the qs_environment where to perform the scf procedure

SUBROUTINEscf_env_cleanup(scf_env)

perform cleanup operations (like releasing temporary storage) at the end of the scf

Arguments:
POINTER
:: scf_env ...

SUBROUTINEscf_env_do_scf(scf_env, scf_control, qs_env, converged, should_stop)

perform an scf loop

Arguments:
POINTER
:: scf_env the scf_env where to perform the scf procedure
POINTER
:: scf_control ...
POINTER
:: qs_env the qs_env, the scf_env lives in
LOGICAL,
INTENT(out)
:: converged will be true / false if converged is reached
LOGICAL,
INTENT(out)
:: should_stop ...