Provide various population analyses and print the requested output information. More...

Functions/Subroutines
subroutine, public	lowdin_population_analysis (qs_env, output_unit, print_level)
	Perform a Lowdin population analysis based on a symmetric orthogonalisation of the density matrix using S^(1/2)

subroutine, public	mulliken_population_analysis (qs_env, output_unit, print_level)
	Perform a Mulliken population analysis.

Detailed Description

Provide various population analyses and print the requested output information.

Function/Subroutine Documentation

subroutine, public population_analyses::lowdin_population_analysis	(	type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	output_unit,
		integer, intent(in)	print_level
	)

Perform a Lowdin population analysis based on a symmetric orthogonalisation of the density matrix using S^(1/2)

Parameters

Definition at line 82 of file population_analyses.F.

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subroutine, public population_analyses::mulliken_population_analysis	(	type(qs_environment_type), pointer	qs_env,
		integer, intent(in)	output_unit,
		integer, intent(in)	print_level
	)

Perform a Mulliken population analysis.

Parameters

Definition at line 251 of file population_analyses.F.

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