Does all kind of post scf calculations for semi-empirical.
More...
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subroutine, public | scf_post_calculation_se (qs_env) |
| collects possible post - scf calculations and prints info / computes properties. specific for Semi-empirical calculations More...
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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)
◆ scf_post_calculation_se()
subroutine, public qs_scf_post_se::scf_post_calculation_se |
( |
type(qs_environment_type), pointer |
qs_env | ) |
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collects possible post - scf calculations and prints info / computes properties. specific for Semi-empirical calculations
- Parameters
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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 92 of file qs_scf_post_se.F.