molecular_dipoles Module Reference

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

Functions/Subroutines
subroutine, public	calculate_molecular_dipole (qs_env, qs_loc_env, loc_print_key, molecule_set)
	maps wfc's to molecules and also prints molecular dipoles More...

Detailed Description

Set of routines handling the localization for molecular properties.

Function/Subroutine Documentation

calculate_molecular_dipole()

subroutine, public molecular_dipoles::calculate_molecular_dipole	(	type(qs_environment_type), pointer	qs_env,
		type(qs_loc_env_type), intent(in)	qs_loc_env,
		type(section_vals_type), pointer	loc_print_key,
		type(molecule_type), dimension(:), pointer	molecule_set
	)

maps wfc's to molecules and also prints molecular dipoles

Parameters

qs_env	the qs_env in which the qs_env lives
qs_loc_env	...
loc_print_key	...
molecule_set	...

Definition at line 59 of file molecular_dipoles.F.

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