qs_chargemol Module Reference

Write wfx file, works as interface to chargemol and multiwfn. More...

Functions/Subroutines
subroutine, public	write_wfx (qs_env, dft_section)
	...

Detailed Description

Write wfx file, works as interface to chargemol and multiwfn.

Note

Works only for HF and KS-type wavefunctions, execution is aborted otherwise

History

06.2020 created [Hossam Elgabarty] 01.2021 modified [Hossam]

Author

Hossam Elgabarty

Function/Subroutine Documentation

write_wfx()

subroutine, public qs_chargemol::write_wfx	(	type(qs_environment_type), pointer	qs_env,
		type(section_vals_type), pointer	dft_section
	)

...

Parameters

qs_env	...
dft_section	...

Definition at line 78 of file qs_chargemol.F.

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