population_analysis Module

Variables

Type	Visibility	Attributes		Name		Initial
character(len=*),	public,	parameter	::	module_name	=	"population_analysis"
integer,	public,	parameter	::	POP_MULLIKEN	=	0
integer,	public,	parameter	::	POP_LOWDIN	=	1

Subroutines

public subroutine mulliken(infos)

Arguments

Type	Intent	Optional	Attributes		Name
type(information),	intent(inout),		target	::	infos

public subroutine lowdin(infos)

Arguments

Type	Intent	Optional	Attributes		Name
type(information),	intent(inout),		target	::	infos

public subroutine run_population_analysis(infos, basis, orbital_pop, chg, sel)

@brief Run population analysis

Arguments

Type	Intent	Optional	Attributes		Name
type(information),	intent(inout)			::	infos
type(basis_set),	intent(in)			::	basis
real(kind=dp),	intent(inout),		allocatable	::	orbital_pop(:)
real(kind=dp),	intent(inout),		allocatable	::	chg(:)
integer,	intent(in)			::	sel