Documentation for module qs_scf_post_gpw

Does all kind of post scf calculations for GPW/GAPW

source: qs_scf_post_gpw.F
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public Subroutines/Functions:

Computes and prints electric moments
collects possible post - scf calculations and prints info / computes properties.
Interface routine to trigger writing of results available from normal SCF. Can write MO-dependent and MO free results (needed for call from the linear scaling code)
Write QS results always available (if switched on through the print_keys) Can be called from ls_scf

SUBROUTINEqs_scf_post_moments(input, logger, qs_env, output_unit)

Computes and prints electric moments

Arguments:
POINTER
:: input ...
POINTER
:: logger ...
POINTER
:: qs_env the qs_env in which the qs_env lives
INTEGER,
INTENT(in)
:: output_unit ...

SUBROUTINEscf_post_calculation_gpw(dft_section, scf_env, qs_env, wf_type)

collects possible post - scf calculations and prints info / computes properties.

Arguments:
POINTER
:: dft_section ...
POINTER
:: scf_env the scf_env whose info should be written out
POINTER
:: qs_env the qs_env in which the qs_env lives
CHARACTER(6),
OPTIONAL
:: wf_type ...

SUBROUTINEwrite_available_results(qs_env, scf_env)

Interface routine to trigger writing of results available from normal SCF. Can write MO-dependent and MO free results (needed for call from the linear scaling code)

Arguments:
POINTER
:: qs_env the qs_env in which the qs_env lives
OPTIONAL, POINTER
:: scf_env ...

SUBROUTINEwrite_mo_free_results(qs_env)

Write QS results always available (if switched on through the print_keys) Can be called from ls_scf

Arguments:
POINTER
:: qs_env the qs_env in which the qs_env lives