/scratch.ssd/codes/ukrmol-out-git/source/dipelm/dipelm_procs.f90 File Reference

Modules
module	dipelm_procs

Functions/Subroutines
subroutine	dipelm_procs::calculate_oriented_dipoles (dipoles, ion_state, neutral_state, alpha, beta, gamma, ylm, mfdip)
subroutine	dipelm_procs::calculate_MFPAD (dipoles, mfdip, ion_state, neutral_state, mfpad)
subroutine	dipelm_procs::calculate_LFDip (dipoles, electron_direction, mol_orientation, steps_elec_direction, steps_mol_orientation, ion_state, neutral_state, mfdip)
subroutine	dipelm_procs::calculate_MFDip (dipoles, electron_direction, mol_orientation, steps_elec_direction, steps_mol_orientation, ion_state, neutral_state, mfdip)
subroutine	dipelm_procs::calculate_cross_section_and_beta_parameters (dipoles, select_ion_states, select_neutral_states, xsec, beta_1, beta_2l, beta_2c)
subroutine	dipelm_procs::make_ritchie_AL_coeff (dipoles, ion_state, neutral_state, lbig, p, al_coefficient)
subroutine	dipelm_procs::calculate_aligned_cross_section_and_beta_parameters (dipoles, select_ion_states, select_neutral_states, en_start, en_end, kq, akq, xsec, beta_lql, beta_lqc, lbig_max, perfect_aligned)
subroutine	dipelm_procs::make_aligned_BLQ_coeff (dipoles, en_start, en_end, ion_state, neutral_state, kq, akq, p, blq_coefficient)
subroutine	dipelm_procs::make_perfect_aligned_BLQ_coeff (dipoles, en_start, en_end, ion_state, neutral_state, polarization, n_t, blq_coefficient)
subroutine	dipelm_procs::determine_states_selected (no_ion_states, select_ion_states, no_ion_states_all, no_neutral_states, select_neutral_states, no_neutral_states_all)
subroutine	dipelm_procs::multiply_in_coulomb_phase_factor (dipoles)

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.
type(moments)	dipoles
integer, dimension(2)	ngrdproj = [ 31, 4 ]
	No. of photoelectron direction points (no_theta, no_phi)
integer, dimension(3)	ngrdalign = [ 1, 1, 1 ]
	No. of orientation (no_alpha, no_beta, no_gamma) points.
integer	neutral_state
real(idp), dimension(6)	euler_angle_limits = [ 0._idp, 0._idp, 0._idp, 360._idp, 180._idp, 360._idp ]
	Defines the angular range for the molecular orientation.
real(idp), dimension(4)	scat_angle_limits = [ 0._idp, 0._idp, 180._idp, 360._idp ]
	Defines the angular range for the photoelectron.
logical	legacy_input
integer	ierr
integer	i
character(len=1000)	line
integer	no_ion_states_all
integer	no_neutral_states_all
integer, dimension(:), allocatable	tmp_arr1
integer, dimension(:), allocatable	tmp_arr2
logical	use_exp_ip
real(idp)	calc_1st_ip
complex(idp), dimension(:,:), allocatable	u
complex(idp), dimension(:,:), allocatable	u1
integer	lmax
type(moments)	cmp_dipoles
real(idp), dimension(:,:,:), allocatable	xsec
real(idp), dimension(:,:,:), allocatable	beta_1
real(idp), dimension(:,:,:), allocatable	beta_2l
real(idp), dimension(:,:,:), allocatable	beta_2c
complex(idp), dimension(:,:,:,:), allocatable	cmp_xsec
complex(idp), dimension(:,:,:,:,:), allocatable	beta_lql
complex(idp), dimension(:,:,:,:,:), allocatable	beta_lqc
real(idp), dimension(:), allocatable	time
integer, dimension(:,:), allocatable	kq
complex(idp), dimension(:,:), allocatable	akq
integer	lbig_max
character(len=255)	adm_kq_file = 'ADM_KQ.inp'
	Formatted file containing the ADM coefficients for molecules with ADM given by expansion into spherical harmonics.
character(len=255)	time_file = 'time.txt'
	Formatted file containing the time steps (one per line). This is only used at output.
real(idp), dimension(:), allocatable	select_photon_en
	Photon energies in eV for which the aligned PADs are to be saved to disk as individual files. They must must be from the energy interval specified by [en_start, en_end] below.
integer	en_start = 1
integer	en_end = -1
	Range of energy indices for which the calculation will be run. Value of en_end <= 0 stands for the last energy index.
integer	l_max_write = -1
	Maximum L for which the aligned PADs will be written out to disk. Default is L_max_write = L_max.
logical	perfect_aligned = .false.
	If set to .true. then betas for perfectly aligned case are computed for molecular axis in the z-y plane going for 90 points in the angular range [0,180] degrees. The input variables ADM_KQ_file, time_file are ignored.
integer	no_ion_states_orient = 0
	No of ion states for which to calculate oriented observables.
integer	no_neutral_states_orient = 0
	No of neutral states for which to calculate oriented observables.
integer, dimension(:), allocatable	select_ion_states_orient
	Define subset of ion states for which to calculate oriented observables.
integer, dimension(:), allocatable	select_neutral_states_orient
	Define subset of neutral states for which to calculate oriented observables.
logical	calc_mol_frame_observables = .true.
	Controls calculation of molecular frame observables (alpha = beta = gamma = 0)
logical	calc_lab_frame_observables = .false.
	Controls calculation of lab frame observables.
logical	write_dipoles = .false.
	Controls writing of Energy-angle form of the dipoles.
integer	no_channels
integer	no_components
integer	no_energies
integer	ien
integer	ion
integer	ine
integer	j
integer	l
integer	m
integer	no_alpha
integer	no_beta
integer	no_gamma
integer	no_euler
integer	no_theta_phi
integer	iangle
integer	ia
integer	ib
integer	ig
complex(idp), dimension(:,:,:), allocatable	mfdip
complex(idp), dimension(:,:,:,:), allocatable	lfdip
complex(idp), dimension(:,:), allocatable	ylm
real(idp), dimension(:,:,:), allocatable	mfpad
real(idp), dimension(:,:,:,:), allocatable	lfpad
real(idp), dimension(:), allocatable	grid_alpha
real(idp), dimension(:), allocatable	grid_beta
real(idp), dimension(:), allocatable	grid_gamma

Variable Documentation

adm_kq_file

character(len=255) adm_kq_file = 'ADM_KQ.inp'

Formatted file containing the ADM coefficients for molecules with ADM given by expansion into spherical harmonics.

akq

complex(idp), dimension(:,:), allocatable akq

beta_1

real(idp), dimension(:,:,:), allocatable beta_1

beta_2c

real(idp), dimension(:,:,:), allocatable beta_2c

beta_2l

real(idp), dimension(:,:,:), allocatable beta_2l

beta_lqc

complex(idp), dimension(:,:,:,:,:), allocatable beta_lqc

beta_lql

complex(idp), dimension(:,:,:,:,:), allocatable beta_lql

calc_1st_ip

real(idp) calc_1st_ip

cmp_dipoles

type(moments) cmp_dipoles

cmp_xsec

complex(idp), dimension(:,:,:,:), allocatable cmp_xsec

dipoles

type(moments) dipoles

en_end

integer en_end = -1

Range of energy indices for which the calculation will be run. Value of en_end <= 0 stands for the last energy index.

en_start

integer en_start = 1

grid_alpha

real(idp), dimension(:), allocatable grid_alpha

grid_beta

real(idp), dimension(:), allocatable grid_beta

grid_gamma

real(idp), dimension(:), allocatable grid_gamma

i

end else Output is a z dipole components evaluated for the n_en *n_en *n_en points in the ra space for i

Initial value:

=1:obj.n_atoms
                    c = fscanf(fileid,'%s',1)

ia

integer ia

iangle

integer iangle

ib

integer ib

ien

integer ien

ierr

integer ierr

ig

integer ig

ine

integer ine

ion

integer ion

j

for j

Initial value:

=1:obj.n_final_states
                        c = fscanf(fileid,'%e',3)

kq

integer, dimension(:,:), allocatable kq

l

for l

Initial value:

=0:obj.max_l
              for m=-l:l
                 lm = lm + 1

l_max_write

integer l_max_write = -1

Maximum L for which the aligned PADs will be written out to disk. Default is L_max_write = L_max.

lbig_max

integer lbig_max

legacy_input

logical legacy_input

lfdip

complex(idp), dimension(:,:,:,:), allocatable lfdip

lfpad

real(idp), dimension(:,:,:,:), allocatable lfpad

line

character(len=1000) line

lmax

integer lmax

m

integer m

mfdip

complex(idp), dimension(:,:,:), allocatable mfdip

mfpad

real(idp), dimension(:,:,:), allocatable mfpad

neutral_state

integer neutral_state

no_alpha

integer no_alpha

no_beta

integer no_beta

no_channels

integer no_channels

no_components

integer no_components

no_energies

integer no_energies

no_euler

integer no_euler

no_gamma

integer no_gamma

no_ion_states_all

integer no_ion_states_all

no_neutral_states_all

integer no_neutral_states_all

no_theta_phi

integer no_theta_phi

perfect_aligned

logical perfect_aligned = .false.

If set to .true. then betas for perfectly aligned case are computed for molecular axis in the z-y plane going for 90 points in the angular range [0,180] degrees. The input variables ADM_KQ_file, time_file are ignored.

select_photon_en

real(idp), dimension(:), allocatable select_photon_en

Photon energies in eV for which the aligned PADs are to be saved to disk as individual files. They must must be from the energy interval specified by [en_start, en_end] below.

time

real(idp), dimension(:), allocatable time

time_file

character(len=255) time_file = 'time.txt'

Formatted file containing the time steps (one per line). This is only used at output.

tmp_arr1

integer, dimension(:), allocatable tmp_arr1

tmp_arr2

integer, dimension(:), allocatable tmp_arr2

u

complex(idp), dimension(:,:), allocatable u

u1

complex(idp), dimension(:,:), allocatable u1

use_exp_ip

logical use_exp_ip

xsec

real(idp), dimension(:,:,:), allocatable xsec

ylm

complex(idp), dimension(:,:), allocatable ylm