qs_scf_post_tb Module Reference

Does all kind of post scf calculations for DFTB. More...

Functions/Subroutines
subroutine, public	scf_post_calculation_tb (qs_env, tb_type, no_mos)
	collects possible post - scf calculations and prints info / computes properties. More...
subroutine, public	make_lumo_tb (qs_env, scf_env, unoccupied_orbs, unoccupied_evals, nlumo, nlumos)
	Gets the lumos, and eigenvalues for the lumos. More...

Detailed Description

Does all kind of post scf calculations for DFTB.

History

Started as a copy from the GPW file

• Revise MO information printout (10.05.2021, MK)

Author

JHU (03.2013)

Function/Subroutine Documentation

scf_post_calculation_tb()

subroutine, public qs_scf_post_tb::scf_post_calculation_tb	(	type(qs_environment_type), pointer	qs_env,
		character(len=*)	tb_type,
		logical, intent(in)	no_mos
	)

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

Parameters

qs_env	...
tb_type	...
no_mos	...

History

03.2013 copy of scf_post_gpw

Author

JHU

Note

Definition at line 163 of file qs_scf_post_tb.F.

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make_lumo_tb()

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

Gets the lumos, and eigenvalues for the lumos.

Parameters

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

Definition at line 912 of file qs_scf_post_tb.F.

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