Variables
integer, dimension(maxprop_par)	lu_pw_dipoles = 0
	File units holding partial wave dipoles from rsolve.
integer, dimension(maxprop_par)	nset_pw_dipoles = 0
	Set number of dipoles on each unit.
character(len=11)	format_pw_dipoles = 'FORMATTED'
	Partial wave dipoles file format.
integer	output_style = 0
	Choose output file style for randomly oriented molecule observables. 0 = All states in a single file. 1 = A file for each (ion state, neutral state) pair.
integer	iprint = 0
	The higher the number the more is written to iwrite.
integer	iwrite = 6
	Destination for writing calculation details.
real(idp)	first_ip = 0._idp
	Allows adjustment of 1st Ip. If zero calculated Ip is used.
real(idp)	ion_charge = 1._idp
	Charge of ionized molecule.
integer	no_ion_states = 0
	No of ion states for which to calculate randomly oriented observables.
integer	no_neutral_states = 0
	No of neutral states for which to calculate randomly oriented observables.
integer, dimension(:), allocatable	select_ion_states
	Define subset of ion states for which to calculate randomly oriented observables.
integer, dimension(:), allocatable	select_neutral_states
	Define subset of neutrals states for which to calculate randomly oriented observables.
logical	calc_oriented_observables = .false.
	Controls calculation of oriented obsesrvables. If .true. namelist orient nust be supplied.
logical	calc_aligned_observables = .false.
	Controls calculation of aligned PADs. If .true. namelist ALIGNINP nust be supplied.
logical	smooth = .false.
	Controls gaussian smoothing of dipoles. If .true. namelist smooth must be supplied.
character(len=3)	point_group = ''
	Not used currently.

Detailed Description

Todo: : Currently matmul is used for type(moment) B = type(moment) A * matrix, change to gemm.

Todo: : Total xsection (summed over states) for unoriented molecules.

Variable Documentation

◆ calc_aligned_observables

logical calc_aligned_observables = .false.

Controls calculation of aligned PADs. If .true. namelist ALIGNINP nust be supplied.

◆ calc_oriented_observables

logical calc_oriented_observables = .false.

Controls calculation of oriented obsesrvables. If .true. namelist orient nust be supplied.

◆ first_ip

real(idp) first_ip = 0._idp

Allows adjustment of 1st Ip. If zero calculated Ip is used.

◆ format_pw_dipoles

character(len=11) format_pw_dipoles = 'FORMATTED'

Partial wave dipoles file format.

◆ ion_charge

real(idp) ion_charge = 1._idp

Charge of ionized molecule.

◆ iprint

integer iprint = 0

The higher the number the more is written to iwrite.

◆ iwrite

integer iwrite = 6

Destination for writing calculation details.

◆ lu_pw_dipoles

integer, dimension(maxprop_par) lu_pw_dipoles = 0

File units holding partial wave dipoles from rsolve.

◆ no_ion_states

integer no_ion_states = 0

No of ion states for which to calculate randomly oriented observables.

◆ no_neutral_states

integer no_neutral_states = 0

No of neutral states for which to calculate randomly oriented observables.

◆ nset_pw_dipoles

integer, dimension(maxprop_par) nset_pw_dipoles = 0

Set number of dipoles on each unit.

◆ output_style

integer output_style = 0

Choose output file style for randomly oriented molecule observables. 0 = All states in a single file. 1 = A file for each (ion state, neutral state) pair.

◆ point_group

character(len=3) point_group = ''

Not used currently.

◆ select_ion_states

integer, dimension(:), allocatable select_ion_states

Define subset of ion states for which to calculate randomly oriented observables.

◆ select_neutral_states

integer, dimension(:), allocatable select_neutral_states

Define subset of neutrals states for which to calculate randomly oriented observables.

◆ smooth

logical smooth = .false.

Controls gaussian smoothing of dipoles. If .true. namelist smooth must be supplied.

Variables