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

Functions/Subroutines
subroutine, public	calculate_molecular_moments (qs_env, qs_loc_env, mo_local, loc_print_key, molecule_set)
	Calculates electrical molecular moments using local operators r-r_ref r_ref: center of mass of the molecule Output is in atomic units.

Detailed Description

Set of routines handling the localization for molecular properties.

Function/Subroutine Documentation

subroutine, public molecular_moments::calculate_molecular_moments	(	type(qs_environment_type), pointer	qs_env,
		type(qs_loc_env_type), intent(in)	qs_loc_env,
		type(cp_fm_type), dimension(:), intent(in)	mo_local,
		type(section_vals_type), pointer	loc_print_key,
		type(molecule_type), dimension(:), pointer	molecule_set
	)

Calculates electrical molecular moments using local operators r-r_ref r_ref: center of mass of the molecule Output is in atomic units.

Parameters

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

Definition at line 77 of file molecular_moments.F.

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