qs_scf_post_gpw Module Reference

Does all kind of post scf calculations for GPW/GAPW. More...

Functions/Subroutines
subroutine	get_effective_core_charges (qs_env, zcharge)
	Collects the effective core charge for every atom in a QS environment.
subroutine, public	scf_post_calculation_gpw (qs_env, wf_type, do_mp2)
	collects possible post - scf calculations and prints info / computes properties.
subroutine, public	make_lumo_gpw (qs_env, scf_env, unoccupied_orbs, unoccupied_evals, nlumo, nlumos)
	Gets the LUMOs and their eigenvalues for all spin channels.
subroutine, public	qs_scf_post_moments (input, logger, qs_env, output_unit)
	Computes and prints electric moments.
subroutine, public	write_mo_dependent_results (qs_env, scf_env)
	Write QS results available if MO's are present (if switched on through the print_keys) Writes only MO dependent results. Split is necessary as ls_scf does not provide MO's.
subroutine, public	write_mo_free_results (qs_env)
	Write QS results always available (if switched on through the print_keys) Can be called from ls_scf.

Detailed Description

Does all kind of post scf calculations for GPW/GAPW.

History

Started as a copy from the relevant part of qs_scf Start to adapt for k-points [07.2015, JGH]

Author

Joost VandeVondele (10.2003)

Function/Subroutine Documentation

get_effective_core_charges()

subroutine qs_scf_post_gpw::get_effective_core_charges	(	type(qs_environment_type), pointer	qs_env,
		real(kind=dp), dimension(:), intent(out), allocatable	zcharge
	)

Collects the effective core charge for every atom in a QS environment.

Parameters

qs_env	the QS environment
zcharge	effective core charges ordered by atom index

Definition at line 286 of file qs_scf_post_gpw.F.

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scf_post_calculation_gpw()

subroutine, public qs_scf_post_gpw::scf_post_calculation_gpw	(	type(qs_environment_type), pointer	qs_env,
		character(6), optional	wf_type,
		logical, optional	do_mp2
	)

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

Parameters

qs_env	the qs_env in which the qs_env lives
wf_type	...
do_mp2	...

History

02.2003 created [fawzi] 10.2004 moved here from qs_scf [Joost VandeVondele] started splitting out different subroutines 10.2015 added header for wave-function correlated methods [Vladimir Rybkin]

Author

fawzi

Note

this function changes mo_eigenvectors and mo_eigenvalues, depending on the print keys. In particular, MO_CUBES causes the MOs to be rotated to make them eigenstates of the KS matrix, and mo_eigenvalues is updated accordingly. This can, for unconverged wavefunctions, change afterwards slightly the forces (hence small numerical differences between MD with and without the debug print level). Ideally this should not happen...

Definition at line 655 of file qs_scf_post_gpw.F.

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make_lumo_gpw()

subroutine, public qs_scf_post_gpw::make_lumo_gpw	(	type(qs_environment_type), pointer	qs_env,
		type(qs_scf_env_type), pointer	scf_env,
		type(cp_fm_type), dimension(:), intent(inout)	unoccupied_orbs,
		type(cp_1d_r_p_type), dimension(:), pointer	unoccupied_evals,
		integer, intent(in)	nlumo,
		integer, intent(out)	nlumos
	)

Gets the LUMOs and their eigenvalues for all spin channels.

Parameters

qs_env	...
scf_env	...
unoccupied_orbs	...
unoccupied_evals	...
nlumo	...
nlumos	...

Definition at line 1260 of file qs_scf_post_gpw.F.

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qs_scf_post_moments()

subroutine, public qs_scf_post_gpw::qs_scf_post_moments	(	type(section_vals_type), pointer	input,
		type(cp_logger_type), pointer	logger,
		type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	output_unit
	)

Computes and prints electric moments.

Parameters

input	...
logger	...
qs_env	the qs_env in which the qs_env lives
output_unit	...

Definition at line 1662 of file qs_scf_post_gpw.F.

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write_mo_dependent_results()

subroutine, public qs_scf_post_gpw::write_mo_dependent_results	(	type(qs_environment_type), pointer	qs_env,
		type(qs_scf_env_type), optional, pointer	scf_env
	)

Write QS results available if MO's are present (if switched on through the print_keys) Writes only MO dependent results. Split is necessary as ls_scf does not provide MO's.

Parameters

qs_env	the qs_env in which the qs_env lives
scf_env	...

Definition at line 2255 of file qs_scf_post_gpw.F.

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write_mo_free_results()

subroutine, public qs_scf_post_gpw::write_mo_free_results

(

type(qs_environment_type), pointer

qs_env

)

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

Parameters

qs_env

the qs_env in which the qs_env lives

Definition at line 2590 of file qs_scf_post_gpw.F.

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