dipelm_types Module Reference

Transition moment container types. More...

Data Types
interface	bound
	Holds set of bound states. More...
interface	channels
	Holds set of partial wave channels. More...
interface	continuum
	Holds set of continuum states. More...
type	molecule
	Molecule details. More...
interface	moments
	Transition moments container type. More...
interface	operator(*)
	Used to apply tranformations to transition matrix elements (e.g. change of basis). More...
interface	operator(+)
	Add two members of a type More...
interface	operator(.eq.)
	Check if two members of a type are equal. More...
interface	operator(.samemodel.)
	Check for equality of photoionization model between two members of a type More...

Functions/Subroutines
subroutine	print_bound (this, iwrite)
type(bound) function	new_bound (nb)
logical function	eq_bound (b1, b2)
subroutine	print_channels (this, iwrite)
subroutine	channels_occupancy (this, occ, lmax)
	Assigns a single canonical index to a partial wave channel. More...
type(channels) function	new_channels (ni, nc)
logical function	eq_channels (ch1, ch2)
logical function	channels_from_same_model (ch1, ch2)
type(channels) function	add_channels (ch1, ch2)
type(continuum) function	new_continuum (nsym, ni, nc, ne, nmc)
logical function	continuum_from_same_model (c1, c2)
subroutine	print_continuum (this, iwrite, iprint)
type(continuum) function	continuum_add (c1, c2)
type(moments) function	new_moments (npw, nmc, ne, ni, nn, nc, nsym)
logical function	moments_from_same_model (tm1, tm2)
type(moments) function	add_moments (tm1, tm2)
type(moments) function	left_matrix_multiply_moments (mat, tm)
type(moments) function	right_matrix_multiply_moments (tm, mat)
subroutine	print_moments (this, iwrite, iprint)
subroutine	convert_moments (this, re_mom, im_mom)
	Converts moments from the format ouput by rsolve. More...

Variables
real(idp), parameter	e_thresh = 1.d-6

Detailed Description

Transition moment container types.

Author

Alex Harvey

Date

2019

Types for holding transition moments and associated information.

Function/Subroutine Documentation

add_channels()

type(channels) function dipelm_types::add_channels	(	type(channels), intent(in)	ch1,
		type(channels), intent(in)	ch2
	)

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add_moments()

type(moments) function dipelm_types::add_moments	(	type(moments), intent(in)	tm1,
		type(moments), intent(in)	tm2
	)

channels_from_same_model()

logical function dipelm_types::channels_from_same_model	(	type(channels), intent(in)	ch1,
		type(channels), intent(in)	ch2
	)

channels_occupancy()

subroutine dipelm_types::channels_occupancy	(	class(channels)	this,
		integer, dimension(:), allocatable	occ,
		integer, optional	lmax
	)

Assigns a single canonical index to a partial wave channel.

\( j = (i-1)N_\mathrm{p} + l(l+1)+(m+1) \)

where \( N_\mathrm{p} = (l_{\mathrm{max}} + 1)^2 \) and \( i \) is the ionic state index.

Parameters

occ	= returned array where entries are 1 if the canonical channel is occupied and 0 if not. Size = \( N_\mathrm{i} \times N_\mathrm{p} \), where \( N_\mathrm{i} \) is the number of ionic states.
lmax	= the maximum l value for partial wave expansion of the continuum (optional)

See also

dipelm_special_functions::lm2i and dipelm_special_functions::i2lm

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continuum_add()

type(continuum) function dipelm_types::continuum_add	(	type(continuum), intent(in)	c1,
		type(continuum), intent(in)	c2
	)

continuum_from_same_model()

logical function dipelm_types::continuum_from_same_model	(	type(continuum), intent(in)	c1,
		type(continuum), intent(in)	c2
	)

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convert_moments()

subroutine dipelm_types::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.

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eq_bound()

logical function dipelm_types::eq_bound	(	type(bound), intent(in)	b1,
		type(bound), intent(in)	b2
	)

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eq_channels()

logical function dipelm_types::eq_channels	(	type(channels), intent(in)	ch1,
		type(channels), intent(in)	ch2
	)

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left_matrix_multiply_moments()

type(moments) function dipelm_types::left_matrix_multiply_moments	(	complex(idp), dimension(:,:), intent(in)	mat,
		type(moments), intent(in)	tm
	)

moments_from_same_model()

logical function dipelm_types::moments_from_same_model	(	type(moments), intent(in)	tm1,
		type(moments), intent(in)	tm2
	)

new_bound()

type(bound) function dipelm_types::new_bound

(

integer

nb

)

new_channels()

type(channels) function dipelm_types::new_channels	(	integer	ni,
		integer	nc
	)

new_continuum()

type(continuum) function dipelm_types::new_continuum	(	integer	nsym,
		integer, optional	ni,
		integer, optional	nc,
		integer, optional	ne,
		integer, optional	nmc
	)

new_moments()

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

print_bound()

subroutine dipelm_types::print_bound	(	class(bound)	this,
		integer	iwrite
	)

print_channels()

subroutine dipelm_types::print_channels	(	class(channels)	this,
		integer	iwrite
	)

print_continuum()

subroutine dipelm_types::print_continuum	(	class(continuum)	this,
		integer	iwrite,
		integer	iprint
	)

print_moments()

subroutine dipelm_types::print_moments	(	class(moments)	this,
		integer	iwrite,
		integer	iprint
	)

right_matrix_multiply_moments()

type(moments) function dipelm_types::right_matrix_multiply_moments	(	type(moments), intent(in)	tm,
		complex(idp), dimension(:,:), intent(in)	mat
	)

Variable Documentation

e_thresh

real(idp), parameter dipelm_types::e_thresh = 1.d-6