Transition moments container type. More...

Collaboration diagram for dipelm_types::moments:

[legend]

Public Member Functions
procedure, pass	print (this, iwrite, iprint)
procedure, pass	convert_moments (this, re_mom, im_mom)
	Converts moments from the format ouput by rsolve.
type(moments) function	new_moments (npw, nmc, ne, ni, nn, nc, nsym)

Public Attributes
type(molecule)	mol
	Some details of the molecule.
type(bound)	neutral_states
	Neutral states present in calculation (it is assumed they are all of the same spin and symmetry)
type(continuum)	scattering_states
	Continuum states present in the calculation.
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()).
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))
character(len=3)	basis_type_electron
	Basis type use to describe the continuum electron ('Ylm' for complex spherical harmonics, 'Slm' for real spherical harmonics)

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	(	class(moments)	this,
		real(idp), dimension(:,:,:,:)	re_mom,
		real(idp), dimension(:,:,:,:)	im_mom )

Converts moments from the format ouput by rsolve.

Photoionization wave functions are kets in rsolve so dipole matrix elements have the form \( \langle \Phi_i| d |\Psi^{-}_f(E) \rangle \). Therefore matrix elements need to be conjugated.

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 )

Here is the call graph for this function:

◆ print()

procedure, pass dipelm_types::moments::print	(	class(moments)	this,
		integer	iwrite,
		integer	iprint )

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:

/scratch.ssd/codes/ukrmol-out-git/source/dipelm/dipelm_types.f90

Public Member Functions

Public Attributes