Transition moments container type.
More...

Collaboration diagram for dipelm_types::moments:

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Public Member Functions
procedure, pass	print => print_moments

procedure, pass	convert_moments

type(moments) function	new_moments (npw, nmc, ne, ni, nn, nc, nsym)

Public Attributes
type(molecule)	mol
	Some details of the molecule. More...

type(bound)	neutral_states
	Neutral states present in calculation (it is assumed they are all of the same spin and symmetry) More...

type(continuum)	scattering_states
	Continuum states present in the calculation. More...

complex(idp), dimension(:,:,:,:,:), allocatable	elements
	Transition matrix elements between the neutral and continuum states. The partial waves waves are given a canonical index (see channels::occupancy()). More...

character(len=3)	basis_type_photon
	Basis type use to describe the transition moment operator ('Ylm' for complex spherical harmonics, 'Slm' for real spherical harmonics (equivalent to cartesian for dipoles)) More...

character(len=3)	basis_type_electron
	Basis type use to describe the continuum electron ('Ylm' for complex spherical harmonics, 'Slm' for real spherical harmonics) More...

Detailed Description

Transition moments container type.

Holds a description of the states and operators involved in the transition moments and the transition moment matrix elements themselves.

Note: we call the pre-ionized molecule the neutral regardless of its charge.

Member Function/Subroutine Documentation

◆ convert_moments()

procedure, pass dipelm_types::moments::convert_moments

Here is the call graph for this function:

◆ new_moments()

type(moments) function dipelm_types::moments::new_moments	(	integer	npw,
		integer	nmc,
		integer	ne,
		integer	ni,
		integer	nn,
		integer	nc,
		integer	nsym
	)

◆ print()

procedure, pass dipelm_types::moments::print

Member Data Documentation

◆ basis_type_electron

character(len=3) dipelm_types::moments::basis_type_electron

Basis type use to describe the continuum electron ('Ylm' for complex spherical harmonics, 'Slm' for real spherical harmonics)

◆ basis_type_photon

character(len=3) dipelm_types::moments::basis_type_photon

Basis type use to describe the transition moment operator ('Ylm' for complex spherical harmonics, 'Slm' for real spherical harmonics (equivalent to cartesian for dipoles))

◆ elements

complex(idp), dimension(:,:,:,:,:), allocatable dipelm_types::moments::elements

Transition matrix elements between the neutral and continuum states. The partial waves waves are given a canonical index (see channels::occupancy()).

◆ mol

type(molecule) dipelm_types::moments::mol

Some details of the molecule.

◆ neutral_states

type(bound) dipelm_types::moments::neutral_states

Neutral states present in calculation (it is assumed they are all of the same spin and symmetry)

◆ scattering_states

type(continuum) dipelm_types::moments::scattering_states

Continuum states present in the calculation.

Todo:: Rename to continuum_states?

The documentation for this interface was generated from the following file:

/home/jacob/Work/codes/UKRmol/gitlab/ukrmol-out/source/dipelm/dipelm_types.f90

Public Member Functions

Public Attributes