Routines for the calculation of moments from Wannier functions. More...

Functions/Subroutines
subroutine, public	calculate_localized_moments (qs_env, qs_loc_env, mo_local, max_moment, magnetic, vel_reprs, com_nl, loc_print_section)
	Calculates localized multipole moments per molecule in the Wannier MO basis.

subroutine, public	calculate_kg_moments (qs_env, unit_nr, max_moment, magnetic, vel_reprs, com_nl)
	Calculates multipole moments per molecule from the Kim-Gordon AO density matrix.

Detailed Description

Routines for the calculation of moments from Wannier functions.

Function/Subroutine Documentation

subroutine, public localized_moments::calculate_localized_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,
		integer, intent(in)	max_moment,
		logical, intent(in)	magnetic,
		logical, intent(in)	vel_reprs,
		logical, intent(in)	com_nl,
		type(section_vals_type), pointer	loc_print_section
	)

Calculates localized multipole moments per molecule in the Wannier MO basis.

Parameters

Definition at line 105 of file localized_moments.F.

Here is the call graph for this function:

Here is the caller graph for this function:

subroutine, public localized_moments::calculate_kg_moments	(	type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	unit_nr,
		integer, intent(in)	max_moment,
		logical, intent(in)	magnetic,
		logical, intent(in)	vel_reprs,
		logical, intent(in)	com_nl
	)

Calculates multipole moments per molecule from the Kim-Gordon AO density matrix.

Parameters

qs_env	...
unit_nr	output unit (the open DFTPRINTMOMENTS unit from the caller)
max_moment	...
magnetic	...
vel_reprs	...
com_nl	...

Definition at line 537 of file localized_moments.F.

Here is the call graph for this function:

Here is the caller graph for this function: