qs_loc_molecules Module Reference

Set of routines handling the localization for molecular properties. More...

Functions/Subroutines
subroutine, public	wfc_to_molecule (qs_loc_env, center, molecule_set, ispin, nspins)
	maps wfc's to molecules and also prints molecular dipoles

Detailed Description

Set of routines handling the localization for molecular properties.

Function/Subroutine Documentation

wfc_to_molecule()

subroutine, public qs_loc_molecules::wfc_to_molecule	(	type(qs_loc_env_type), intent(in)	qs_loc_env,
		real(kind=dp), dimension(:, :), intent(in)	center,
		type(molecule_type), dimension(:), pointer	molecule_set,
		integer, intent(in)	ispin,
		integer, intent(in)	nspins
	)

maps wfc's to molecules and also prints molecular dipoles

Parameters

qs_loc_env	...
center	...
molecule_set	...
ispin	...
nspins	...

Definition at line 45 of file qs_loc_molecules.F.

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