qs_scf_post_se Module Reference

Does all kind of post scf calculations for semi-empirical. More...

Functions/Subroutines
subroutine, public	scf_post_calculation_se (qs_env)
	collects possible post - scf calculations and prints info / computes properties. specific for Semi-empirical calculations

Detailed Description

Does all kind of post scf calculations for semi-empirical.

History

Started printing preliminary stuff for MO_CUBES and MO requires some more work to complete all other functionalities

• Revise MO information printout (10.05.2021, MK)

Author

Teodoro Laino (07.2008)

Function/Subroutine Documentation

scf_post_calculation_se()

subroutine, public qs_scf_post_se::scf_post_calculation_se

(

type(qs_environment_type), pointer

qs_env

)

collects possible post - scf calculations and prints info / computes properties. specific for Semi-empirical calculations

Parameters

qs_env

the qs_env in which the qs_env lives

History

07.2008 created [tlaino] - Split from qs_scf_post (general)

Author

tlaino

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 93 of file qs_scf_post_se.F.

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