angularintegration Module

module to perform angular integration

Uses

- constants
- anglib

Derived Types

type, public :: atomorbital

atomic orbital quantum numbers

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	n
integer,	public		::	l
integer,	public		::	m

Functions

public pure function realangularintegral(a_l, a_i1, a_i2, a_i3, a_i4) result(aintegral)

This function computes the double angular integral (real spherical harmonics)

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	a_l	l quantum number
type(atomorbital),	intent(in)			::	a_i1	set of l,m quantum numbers
type(atomorbital),	intent(in)			::	a_i2	set of l,m quantum numbers
type(atomorbital),	intent(in)			::	a_i3	set of l,m quantum numbers
type(atomorbital),	intent(in)			::	a_i4	set of l,m quantum numbers

Return Value real(kind=long)

public pure function realgauntcoef(a_l, a_m, a_l1, a_m1, a_l2, a_m2) result(rgaunt)

real Gaunt coefficient

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	a_l
integer,	intent(in)			::	a_m
integer,	intent(in)			::	a_l1
integer,	intent(in)			::	a_m1
integer,	intent(in)			::	a_l2
integer,	intent(in)			::	a_m2

Return Value real(kind=long)