DIPELM: /home/jacob/Work/codes/UKRmol/gitlab/ukrmol-out/source/dipelm/aux_programs/analytic_1p1_photon_pad.f90 File Reference

DIPELM 2.0

Modules
module	analytic_1p1_photon_pad

Functions/Subroutines
subroutine	analytic_1p1_photon_pad::driver (ifail)

subroutine	analytic_1p1_photon_pad::calculate_beta_two_photon (no_intermediate_states, index_final_state, amplitudes, dipoles, lab_frame_p1, lab_frame_p2, lab_frame_E_p2, ionization_potential, escat, beta)

subroutine	analytic_1p1_photon_pad::print_beta_two_photon (beta, energies_first)

subroutine	analytic_1p1_photon_pad::get_dipoles (dip_elm, ichl, evchl, lvchl, mvchl, no_channels, escat, no_dipole_components, dipole_component_order, bound_state_energies, target_energy, lu_pw_dipoles, nset_pw_dipoles, format_pw_dipoles, ifail)

Variables
integer, parameter	analytic_1p1_photon_pad::iwrite = 6

integer, parameter	analytic_1p1_photon_pad::max_intermediate_states = 10

logical	analytic_1p1_photon_pad::use_dummy_dipoles = .false.

logical	analytic_1p1_photon_pad::bound_transition_chiral = .true.

logical	analytic_1p1_photon_pad::continuum_transition_chiral = .true.

symmetry

Definition: rmatrix_data.m:145

lm

Definition: rmatrix_data.m:394

dipelm_defs::alpha

real(kind=idp), parameter alpha

Definition: dipelm_defs.f90:34

dipelm_types::channels_occupancy

subroutine channels_occupancy(this, occ, lmax)

Assigns a single canonical index to a partial wave channel.

Definition: dipelm_types.f90:341

integer ien

Definition: dipelm_procs.f90:323

dipelmdefs::maxprop_par

integer, parameter maxprop_par

Definition: dipelmdefs.f90:34

chiral_procs::chiral_drv

subroutine chiral_drv()

Definition: chiral_procs.f90:307

program dipelm

Definition: dipelm.f90:21

logical legacy_input

Definition: dipelm_procs.f90:73

dipelm_smooth::binary_search

subroutine binary_search(arr, val, lr, i)

Definition: dipelm_smooth.f90:515

dipelm_types::print_continuum

subroutine print_continuum(this, iwrite, iprint)

Definition: dipelm_types.f90:576

y

Definition: rmatrix_data.m:288

relative state number within its spin space symmetry Ssym

Definition: rmatrix_data.m:308

integer no_components

Definition: dipelm_procs.f90:323

dipelm_types::continuum_add

type(continuum) function continuum_add(c1, c2)

Definition: dipelm_types.f90:621

initial_state_dipoles

ra in Bohr d z components of the photoelectron dipole for the ra grid d ra nuclear grid d ra nuclear grid d initial_state_dipoles(initial_state, final_state,{gamma, ra}) %dipoles for the pair of initial states with indices initial_state

dipelm_types::print_moments

subroutine print_moments(this, iwrite, iprint)

Definition: dipelm_types.f90:844

dipelmprocs::dipelm_drv

subroutine dipelm_drv(dip_elm, ichl, evchl, lvchl, mvchl, no_chan

Definition: dipelmprocs.f90:39

dipelm_types::eq_channels

logical function eq_channels(ch1, ch2)

Definition: dipelm_types.f90:393

angmom_procs::rot_mat

complex(kind=idp) function rot_mat(alpha, beta, gamma, j, m, n)

Definition: angmom_procs.f90:79

analytic_1p1_photon_pad::driver

subroutine driver(ifail)

Definition: analytic_1p1_photon_pad.f90:35

dipelm_special_functions::jacobi

recursive real(kind=idp) function jacobi(n, a, b, x)

Calculate the Jacobi polynomials using recurrence relations.

Definition: special_functions.f90:120

angmom_procs::azim_fn

real(kind=idp) function azim_fn(theta, m)

Definition: angmom_procs.f90:93

spin for each the internal nuclear coordinates In case of NO2 ra coordinates This array is only constructed if N_geometries n

Definition: rmatrix_data.m:157

dipelm_defs::max_states_for_dipoles

integer, parameter max_states_for_dipoles

Definition: dipelm_defs.f90:43

Test for propylene oxide

Definition: example_propylene_oxide.m:6

obj N_final_states

Definition: rmatrix_data.m:279

real(idp) first_ip

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

Definition: dipelm_procs.f90:56

state symmetry Sspin

Definition: rmatrix_data.m:309

index of the initial(bound) state energy

t3

Definition: rmatrix_data.m:1034

d

Definition: example_NO2.m:28

nset_smoothed_pw_dipoles

integer, dimension(maxprop_par) nset_smoothed_pw_dipoles

Set number on lu_smoothed_pw_dipoles.

Definition: dipelm_smooth.f90:92

angmom_procs::grid_euler

subroutine grid_euler(a_grid, b_grid, g_grid, ang_range)

Definition: angmom_procs.f90:465

integer ia

Definition: dipelm_procs.f90:323

angmom_procs::re_sp_harm

real(kind=idp) function re_sp_harm(j, m, theta, phi)

Definition: angmom_procs.f90:186

dipelm_smooth::sigma

real(kind=idp) function sigma(E)

Definition: dipelm_smooth.f90:504

type(moments) cmp_dipoles

Definition: dipelm_procs.f90:86

dipelmdefs::ir_max

integer, parameter ir_max

Definition: dipelmdefs.f90:40

chiral_procs::angular_average_summand

complex(kind=idp) function angular_average_summand(a_grid, b_grid, g

Definition: chiral_procs.f90:266

Definition: angmom_procs.f90:21

real(rk) function threej(j1, m1, j2, m2, j, m)

Definition: anglib.f90:70

scat_angle_limits

real(idp), dimension(4) scat_angle_limits

Defines the angular range for the photoelectron.

Definition: dipelm_procs.f90:72

write_dipoles_phase

subroutine write_dipoles_phase(dipoles_phase, escat, ip, initial_state_index_map, molecule_name, format_flag)

Definition: dipole_tools.f90:1937

dipelm_defs::convert_au_to_megabarns

real(kind=idp), parameter convert_au_to_megabarns

Definition: dipelm_defs.f90:40

integer iprint

The higher the number the more is written to iwrite.

Definition: dipelm_procs.f90:54

dipelm_smooth::energy_dependent_width

real(idp) function energy_dependent_width(Ek, Eleft, Eright)

Energy-dependent Gaussian smoothing width.

Definition: dipelm_smooth.f90:46

obj N_atoms

Definition: rmatrix_data.m:281

for j

Definition: rmatrix_data.m:324

dipelm_special_functions::a_wigner_d

subroutine a_wigner_d(jmax, alpha, beta, gamma, Djmn)

Definition: special_functions.f90:669

chiral_procs::alpha_part

complex(kind=idp) function alpha_part(alpha, r, rp, Me)

Definition: chiral_procs.f90:255

Precalculate Xlm

Definition: rmatrix_data.m:391

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

Definition: dipelm_procs.f90:89

read_cdenprop_dysons

subroutine read_cdenprop_dysons(dyson_cdenprop_file, n_final_states, final_state_num, final_state_sym, final_state_spin, orbital_num, orbital_sym)

Definition: dipole_tools.f90:760

end r

Definition: rmatrix_data.m:1061

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

Definition: dipelm_procs.f90:89

read the list of files fclose(fileID)

dipelm_defs::ha2ev

real(kind=idp), parameter ha2ev

Definition: dipelm_defs.f90:37

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

Definition: dipelm_procs.f90:327

dipelm_special_functions::flm

recursive real(idp) function flm(l, m)

Definition: special_functions.f90:147

dipelm_defs::pi

real(kind=idp), parameter pi

Definition: dipelm_defs.f90:33

Number and symmetry of the Dyson orbital(only needed for book keeping so I know which Dysons were taken from the R-matrix files). flag

anglib::gaunt_resp2

real(rk) function gaunt_resp2(j2, m2, j3, m3, j1, m1)

Definition: anglib.f90:171

dipelm_special_functions::wigner_small_d

real(kind=kind(1.d0)) function wigner_small_d(beta, j, m, n)

Compute the value of the Wigner d matrix.

Definition: special_functions.f90:569

angmom_procs::grid_theta_phi

subroutine grid_theta_phi(th_grid, ph_grid, ang_range)

Definition: angmom_procs.f90:426

integer pol_order

Polynomial order for least squares fit.

Definition: dipelm_smooth.f90:90

angular grid

Definition: rmatrix_data.m:247

angmom_procs::i2lm

subroutine i2lm(i, l, m)

Definition: angmom_procs.f90:536

calc_lab_frame_observables

logical calc_lab_frame_observables

Controls calculation of lab frame observables.

Definition: dipelm_procs.f90:319

all_energies

Definition: rmatrix_data.m:441

D

Definition: rmatrix_data.m:305

integer no_theta_phi

Definition: dipelm_procs.f90:323

Number of electron energies for this geometry if is_ref_geom obj Max_L

Definition: rmatrix_data.m:277

dipelm_defs::ir_max

integer, parameter ir_max

Definition: dipelm_defs.f90:42

electron phi emission angle in radians final_state

Definition: example_NO2.m:8

dipelm_types::molecule

Molecule details.

Definition: dipelm_types.f90:47

logical write_dipoles

Controls writing of Energy-angle form of the dipoles.

Definition: dipelm_procs.f90:320

dipelm_special_functions::re_wigner_d

real(idp) function re_wigner_d(alpha, beta, gamma, j, m, n)

Definition: special_functions.f90:623

integer no_alpha

Definition: dipelm_procs.f90:323

logical use_exp_ip

Definition: dipelm_procs.f90:80

angmom_procs::re_sp_harm_gaunt

real(kind=idp) function re_sp_harm_gaunt(j, m, theta, phi)

Definition: angmom_procs.f90:209

Definition: dipelm_procs.f90:21

angmom_procs::red_rot_mat

real(kind=idp) function red_rot_mat(beta, J, M, N)

Definition: angmom_procs.f90:31

real(rk) function sixj(a, b, c, d, e, f)

Definition: anglib.f90:517

no_neutral_states

integer no_neutral_states

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

Definition: dipelm_procs.f90:59

write_data_matlab

subroutine write_data_matlab(phase_bound, dipoles, max_l, n_final_states, escat, n_energies, angular_grid, n_points, sign_at_r, atom_xyz, atom_name, n_atoms, initial_state_energy, final_state_energy, final_state_num, final_state_sym, final_state_spin, orbital_num, orbital_sym, initial_state_index_map, n_initial_states, initial_state_num, initial_state_sym, initial_state_spin, n, molecule_name, final_state_dipole_table, initial_state_dipole_table)

Definition: dipole_tools.f90:1589

subroutine write_dcs(photo_dcs, escat, ip, initial_state_index_map, molecule_name, format_flag)

Definition: dipole_tools.f90:1864

fact

Definition: rmatrix_data.m:1068

Generate the griddedInterpolant for all dipole matrix elements

Definition: rmatrix_data.m:511

dipelm_types::eq_bound

logical function eq_bound(b1, b2)

Definition: dipelm_types.f90:270

Read the Dyson orbital signs evaluated on the angular grid for k

Definition: rmatrix_data.m:411

calc_oriented_observables

logical calc_oriented_observables

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

Definition: dipelm_procs.f90:62

Dipoles_read

Definition: rmatrix_data.m:232

final_state_dipoles

electron energy grid in Hartree d final_state dipoles for the pair of initial states with indices final_state d final_state_dipoles(initial_state, final_state) %dipoles for the pair of final states with indices initial_state

analytic_1p1_photon_pad::max_intermediate_states

integer, parameter max_intermediate_states

Definition: analytic_1p1_photon_pad.f90:26

str

Definition: example_NO2.m:26

dipelm_smooth::sigma2i

subroutine sigma2i(E, Estart, escat, escat2, is, limits)

Definition: dipelm_smooth.f90:452

dipelm_types::print_bound

subroutine print_bound(this, iwrite)

Definition: dipelm_types.f90:233

analytic_1p1_photon_pad::use_dummy_dipoles

logical use_dummy_dipoles

Definition: analytic_1p1_photon_pad.f90:29

eval_in_plane_grid

subroutine eval_in_plane_grid(plane, n, angular_grid, n_points)

Definition: dipole_tools.f90:1303

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

Definition: dipelm_procs.f90:328

real(idp) ion_charge

Charge of ionized molecule.

Definition: dipelm_procs.f90:57

dipelm_types::moments

Transition moments container type.

Definition: dipelm_types.f90:191

real(rk) function ninej(a, b, c, d, e, f, g, h, i)

Definition: anglib.f90:574

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

Definition: dipelm_procs.f90:84

integer no_channels

Definition: dipelm_procs.f90:323

spin for each the internal nuclear coordinates In case of NO2 ninternal

Definition: rmatrix_data.m:155

break

Definition: rmatrix_data.m:467

end note that the meaning of theta and phi is swapped since xyz_to_tp uses the Mathematical convention for spherical p

Definition: rmatrix_data.m:1066

return end S

Definition: rmatrix_data.m:1053

index of the final(cationic) state initial_state

end end if(geom_has_energy) have_energy

Definition: sorting.f90:1

V

Definition: rmatrix_data.m:520

spin for each the internal nuclear coordinates In case of NO2 ra coordinates This array is only constructed if N_geometries where n is the number of internal nuclear coordinates At the moment n can be either or This array is only constructed if N_geometries containing the grid points(x, y, z, w) defining the angular grid. %Angular_grid_spherical elseif nargin

Definition: rmatrix_data.m:217

dipelm_types::add_channels

type(channels) function add_channels(ch1, ch2)

Definition: dipelm_types.f90:444

eval_lebedev_grid

subroutine eval_lebedev_grid(n, angular_grid, n_points)

Definition: dipole_tools.f90:1352

euler_angle_limits

real(idp), dimension(6) euler_angle_limits

Defines the angular range for the molecular orientation.

Definition: dipelm_procs.f90:72

angmom_procs::tp2i

integer function tp2i(itheta, iphi, ipmax)

Definition: angmom_procs.f90:567

Definition: dipelm_defs.f90:27

energies

Definition: rmatrix_data.m:442

write_angular_grid_spherical

subroutine write_angular_grid_spherical(angular_grid, n_points)

Definition: dipole_tools.f90:852

dump-MFDip.tabulate

def tabulate(frm, ncols, data)

Definition: dump-MFDip.py:28

dipelm_special_functions::grid_theta_phi

subroutine grid_theta_phi(steps, arange, theta_grid, phi_grid)

Definition: special_functions.f90:337

properties_file_mod::max_spin

integer, parameter max_spin

Definition: dipole_tools.f90:30

dipelm_special_functions::lm2i

integer function lm2i(l, m)

Definition: special_functions.f90:889

dipelm_special_functions::sp_harm

complex(kind=idp) function sp_harm(j, m, theta, phi)

Calculate spherical harmonic using wigner small d.

Definition: special_functions.f90:733

electron energy grid in Hartree d final_state dipoles for the pair of initial states with indices final_state d final_state d Dyson_signs(final_state, initial_state) %Dyson orbital signs evaluated for the given pair of final and initial states %Exaple using multiple geometries C

Definition: example_NO2.m:24

dipelmprocs::transform_dipoles_to_complex_spherical_harmonic_basis

subroutine transform_dipoles_to_complex_spherical_harmonic_basis(m

Definition: dipelmprocs.f90:1956

is given then cell array of size corresponding to the number of internal nuclear coordinates If the grid_vectors are not given then the dipoles are evaluated for geometry with index Output

Definition: rmatrix_data.m:82

Definition: dipelmprocs.f90:21

integer no_gamma

Definition: dipelm_procs.f90:323

electron energy grid in Hartree d final_state dipoles for the pair of final states with indices initial_state

Definition: example_propylene_oxide.m:17

dipelm_io::read_moments

subroutine read_moments(lu_pw_dipoles, format_pw_dipoles, nset_pw_dipoles, dipoles, iprint, iwrite, ifail)

Definition: dipelm_io.f90:35

dipelm_defs::icp

integer, parameter icp

Definition: dipelm_defs.f90:31

dipelm_types::channels

Holds set of partial wave channels.

Definition: dipelm_types.f90:95

write_energy_grid

subroutine write_energy_grid(escat, no_scattering_energies, ip)

Definition: dipole_tools.f90:1128

x

Definition: rmatrix_data.m:288

dipelm_io::write_cross_section_and_beta_parameters

subroutine write_cross_section_and_beta_parameters(dipoles, select_ion_states, select_neutral_states, output_style, xsec, beta_1, beta_2l, beta_2c)

Definition: dipelm_io.f90:249

dipelmdefs::lebedev_full_17_grid

real(kind=idp), dimension(3, 110) lebedev_full_17_grid

Definition: dipelmdefs.f90:179

row

Definition: rmatrix_data.m:306

anglib::real_threej2

real(rk) function real_threej2(j1, m1, j2, m2, J, M)

Definition: anglib.f90:467

real(idp) deltae

Integration step size.

Definition: dipelm_smooth.f90:89

dipelm_types::channels_from_same_model

logical function channels_from_same_model(ch1, ch2)

Definition: dipelm_types.f90:433

if is_ref_geom obj Molecule

Definition: rmatrix_data.m:265

N_energies_geom

N_energies_geom

Definition: rmatrix_data.m:234

anglib::gaunt_resp3

real(rk) function gaunt_resp3(j2, m2, j3, m3, j1, m1)

Definition: anglib.f90:305

integer iwrite

Destination for writing calculation details.

Definition: dipelm_procs.f90:55

N_energies_geom(geom, 1 zeros()

end for i

Definition: rmatrix_data.m:331

dipelm_special_functions::azim_fn

real(idp) function azim_fn(theta, m)

Definition: special_functions.f90:650

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

Definition: dipelm_procs.f90:328

properties_file_mod::get_single_property

subroutine get_single_property(this, lp, mp, dipsto, iidip, ifdip, intr, state_energies, absolute_to_relative)

A single property with the given L,M will be read-in. The output data have the structure required by ...

Definition: dipole_tools.f90:378

dipelm_types::new_bound

type(bound) function new_bound(nb)

Definition: dipelm_types.f90:253

Definition: anglib.f90:21

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

Definition: dipelm_procs.f90:328

z

Definition: rmatrix_data.m:288

obj Dyson_orbitals

Definition: rmatrix_data.m:291

lu_smoothed_pw_dipoles

integer, dimension(maxprop_par) lu_smoothed_pw_dipoles

File units for output of smoothed dipoles.

Definition: dipelm_smooth.f90:91

real(idp) eleft

Start point for smoothing (Hartree)

Definition: dipelm_smooth.f90:87

dipelmdefs::ryd

real(kind=idp), parameter ryd

Definition: dipelmdefs.f90:35

anglib::factorial

recursive real(rk) function factorial(n)

Definition: anglib.f90:607

no interpolation

Definition: rmatrix_data.m:588

dipelm_defs::small_int

real(kind=idp), parameter small_int

Definition: dipelm_defs.f90:32

dipelm_types::moments_from_same_model

logical function moments_from_same_model(tm1, tm2)

Definition: dipelm_types.f90:720

obj D_lm_xyz

Definition: rmatrix_data.m:518

dipelm_defs::max_sym

integer, parameter max_sym

Definition: dipelm_defs.f90:41

fclose(fileID)

select_neutral_states_orient

integer, dimension(:), allocatable select_neutral_states_orient

Define subset of neutral states for which to calculate oriented observables.

Definition: dipelm_procs.f90:317

obj Atoms

Definition: rmatrix_data.m:287

select_ion_states

integer, dimension(:), allocatable select_ion_states

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

Definition: dipelm_procs.f90:60

dipelmdefs::convert_au_to_megabarns

real(kind=idp), parameter convert_au_to_megabarns

Definition: dipelmdefs.f90:38

angmom_procs::lebedev_re_rot_mat_grid

subroutine lebedev_re_rot_mat_grid(rot_grid, lebedev_grid, maxpw)

Definition: angmom_procs.f90:671

select_ion_states_orient

integer, dimension(:), allocatable select_ion_states_orient

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

Definition: dipelm_procs.f90:316

properties_file_mod::load_file

subroutine load_file(this, path)

Definition: dipole_tools.f90:52

integer ion

Definition: dipelm_procs.f90:323

integer, dimension(maxprop_par) lu_pw_dipoles

File units holding partial wave dipoles from rsolve.

Definition: dipelm_procs.f90:46

dipelm_special_functions::a_re_sp_harm

subroutine a_re_sp_harm(lmax, theta, phi, Ylm)

Definition: special_functions.f90:292

t2

Definition: rmatrix_data.m:1033

integer ib

Definition: dipelm_procs.f90:323

angular etc All other geometries must contain the same data for the reference values if geom

Definition: rmatrix_data.m:250

ra in Bohr d z components of the photoelectron dipole for the ra grid d ra nuclear grid d ra nuclear grid d final_state on the ra nuclear grid d final_state on the ra nuclear grid d Dyson_signs(final_state, initial_state,{gamma, ra}) %Dyson orbital signs evaluated for the given pair of final and initial states and for all angular points on the gamma

dipelm_types::bound

Holds set of bound states.

Definition: dipelm_types.f90:63

number of gamma values else error('On input the size of the cell array grid_vectors must be either 1 or 3.') end if final _state > obj.N_final_states||final _state<=0error('On input final _state was out of range.') end if initial_state > obj.N_initial_states||initial_state<=0error('On input initial_state was out of range.') end if geom

electron theta emission angle in radians phi

Definition: example_NO2.m:7

Definition: chiral_procs.f90:21

integer ismooth

Controls smoothing.

Definition: dipelm_smooth.f90:82

Angular_grid_spherical

w obj Angular_grid_spherical

Definition: rmatrix_data.m:289

end else Output is a matrix(3, n_en, n_en, n_en) corresponding to the x

Xlm_precalculated

w obj Xlm_precalculated

Definition: rmatrix_data.m:290

obj N_lm

Definition: rmatrix_data.m:278

real(rk) function cleb(j1, m1, j2, m2, j, m)

Definition: anglib.f90:31

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

Definition: dipelm_procs.f90:89

anglib::real_threej

real(rk) function real_threej(j1, m1, j2, m2, J, M)

Definition: anglib.f90:449

no_ion_states_all

integer no_ion_states_all

Definition: dipelm_procs.f90:78

angmom_procs::cartesian_rot_mat

subroutine cartesian_rot_mat(alpha, beta, gamma, rot_mat)

Definition: angmom_procs.f90:134

else s

Definition: rmatrix_data.m:611

logical smooth

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

Definition: dipelm_procs.f90:63

analytic_1p1_photon_pad::continuum_transition_chiral

logical continuum_transition_chiral

Definition: analytic_1p1_photon_pad.f90:29

dipelmio::write_oriented_photo_dcs

subroutine write_oriented_photo_dcs(lu_photo_dcs, escat, ionizati lab_component, th_grid, ph_grid

Definition: dipelmio.f90:92

N_angular_points

obj N_angular_points

Definition: rmatrix_data.m:280

tmp1

Definition: rmatrix_data.m:1055

transform_xyz_dipoles_to_parallel_light_dipoles

subroutine transform_xyz_dipoles_to_parallel_light_dipoles(dipoles_on_grid, phase_bound, angular_grid, dipoles_on_grid_parallel_light, dipoles_phase)

Transforms the molecular frame momentum dipoles for the x,y,z components into dipoles for parallel li...

Definition: dipole_tools.f90:1485

spin Final_states

Definition: rmatrix_data.m:146

dipelmprocs::test_print_partial_wave_cross_sections

subroutine test_print_partial_wave_cross_sections(luxsec, maxpw, ipa

Definition: dipelmprocs.f90:2374

anglib::clebsch_resp_slowest

real(rk) function clebsch_resp_slowest(j1, m1, j2, m2, J, M)

Definition: anglib.f90:498

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

Definition: dipelm_procs.f90:84

dipelm_special_functions::binom

recursive real(rk) function binom(n, r)

Definition: special_functions.f90:930

Angular_grid_cartesian

spin for each the internal nuclear coordinates In case of NO2 ra coordinates This array is only constructed if N_geometries where n is the number of internal nuclear coordinates At the moment n can be either or This array is only constructed if N_geometries Angular_grid_cartesian

Definition: rmatrix_data.m:158

anglib::basis_transform

complex(rk) function basis_transform(j, m1, m2)

Definition: anglib.f90:121

subroutine get_geometry(dyson_orbitals, atom_xyz, atom_name, n_atoms)

Definition: dipole_tools.f90:724

disp(msg) else error('Expecting either one or two arguments on input.') end if not(iscell(input_files)) error('The argument input_files must be a cell vector') end obj.N_geometries

phi

Definition: rmatrix_data.m:289

str

Definition: rmatrix_data.m:480

for l

Definition: rmatrix_data.m:395

dipelmprocs::get_channel_info

subroutine get_channel_info(lu_pw_dipoles, nset_pw_dipoles, forma

Definition: dipelmprocs.f90:76

dipelm_defs::ipd2h

integer, dimension(ir_max, ir_max), parameter ipd2h

Definition: dipelm_defs.f90:65

anglib::clebsch_resp_slow

real(rk) function clebsch_resp_slow(j1, m1, j2, m2, J, M)

Definition: anglib.f90:489

n_1

Definition: rmatrix_data.m:40

dipelm_defs::xyz_irrep

integer, dimension(3, 8), parameter xyz_irrep

Definition: dipelm_defs.f90:50

write_dipoles_on_grid

subroutine write_dipoles_on_grid(phase_bound, dipoles_on_grid, escat, first_energy_ev, n_final_states, n_initial_states, initial_state_index_map, molecule_name, angular_grid, n_points, format_flag, prefix)

Definition: dipole_tools.f90:1715

dipelmdefs::point_group_name

character(len=3), dimension(8) point_group_name

Definition: dipelmdefs.f90:59

dipelm_types::continuum

Holds set of continuum states.

Definition: dipelm_types.f90:143

end end Read the partial wave photoionization dipoles Re

Definition: rmatrix_data.m:432

program dipoles_hhg

Definition: dipole_tools.f90:497

electron energy grid in Hartree d final_state dipoles for the pair of initial states with indices initial_state

Definition: example_NO2.m:16

dipelm_defs::eye

complex(kind=idp), parameter eye

Definition: dipelm_defs.f90:38

analytic_1p1_photon_pad::iwrite

integer, parameter iwrite

Definition: analytic_1p1_photon_pad.f90:25

dipelm_special_functions::a_sp_harm

subroutine a_sp_harm(lmax, theta, phi, Ylm)

Definition: special_functions.f90:257

dipelm_defs::r_bohr

real(kind=idp), parameter r_bohr

Definition: dipelm_defs.f90:39

X

Definition: rmatrix_data.m:519

dipelm_defs::idp

integer, parameter idp

Definition: dipelm_defs.f90:30

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

Definition: dipelm_procs.f90:328

initial_state_energy

ra in Bohr d z components of the photoelectron dipole for the ra grid d initial_state_energy(initial_state,{gamma, ra}) %energies of the initial state on the gamma

dipelm_special_functions::i2lm

subroutine i2lm(i, l, m)

Definition: special_functions.f90:901

dipelm_defs::point_group_name

character(len=3), dimension(8) point_group_name

Definition: dipelm_defs.f90:45

properties_file_mod

Definition: dipole_tools.f90:21

t1

Definition: rmatrix_data.m:1032

properties_file_mod::properties_file_obj

Definition: dipole_tools.f90:32

nset_pw_dipoles

integer, dimension(maxprop_par) nset_pw_dipoles

Set number of dipoles on each unit.

Definition: dipelm_procs.f90:47

format_smoothed_pw_dipoles

character(len=11) format_smoothed_pw_dipoles

Format of the output smoothed dipoles.

Definition: dipelm_smooth.f90:93

angmom_procs::re_rot_mat

real(kind=idp) function re_rot_mat(alpha, beta, gamma, j, m, n)

Definition: angmom_procs.f90:112

dipelmio::get_state_information

subroutine get_state_information(luscat, sform, nsset, ndcomp, nstat

Definition: dipelmio.f90:26

properties_file_mod::max_symmetries

integer, parameter max_symmetries

Maximum number of N+1 symmetries.

Definition: dipole_tools.f90:30

Have_interpolant

obj Have_interpolant

Definition: rmatrix_data.m:231

Internal_coordinates_limits

spin for each the internal nuclear coordinates In case of NO2 ra coordinates This array is only constructed if N_geometries Internal_coordinates_limits

Definition: rmatrix_data.m:157

no_ion_states_orient

integer no_ion_states_orient

No of ion states for which to calculate oriented observables.

Definition: dipelm_procs.f90:314

C

Definition: rmatrix_data.m:263

integer, parameter rk

Definition: anglib.f90:26

gamma in degrees ra

Definition: example_NO2.m:37

angmom_procs::cartesian_rot_mat_grid

subroutine cartesian_rot_mat_grid(cart_rot_grid, a_grid, b_grid, g_gr

Definition: angmom_procs.f90:729

dipelm_procs::calculate_oriented_dipoles

subroutine calculate_oriented_dipoles(dipoles, ion_state, neutral_state, alpha, beta, gamma, Ylm, MFDip)

Definition: dipelm_procs.f90:516

Im

Definition: rmatrix_data.m:433

dipelm_special_functions::threej

real(rk) function threej(j1, m1, j2, m2, j, m)

Definition: special_functions.f90:987

analytic_1p1_photon_pad

Definition: analytic_1p1_photon_pad.f90:21

angmom_procs::cphaz

function cphaz(l, eta, iwrite)

Definition: angmom_procs.f90:278

dipelm_special_functions::a_re_wigner_d

subroutine a_re_wigner_d(jmax, alpha, beta, gamma, Djmn)

Definition: special_functions.f90:697

Energy_grid

Definition: rmatrix_data.m:233

Dsym

Definition: rmatrix_data.m:415

dipelm_special_functions

Orthogonal polynomials, rotation matrices, angular momentum algebra, etc.

Definition: special_functions.f90:33

dipelmdefs::icp

integer, parameter icp

Definition: dipelmdefs.f90:30

is given then initial_stateF

Definition: rmatrix_data.m:79

format_pw_dipoles

character(len=11) format_pw_dipoles

Partial wave dipoles file format.

Definition: dipelm_procs.f90:48

obj Dipoles

Definition: rmatrix_data.m:517

dipelm_types::e_thresh

real(idp), parameter e_thresh

Definition: dipelm_types.f90:40

else is_ref_geom

Definition: rmatrix_data.m:253

dipelm_defs::ryd

real(kind=idp), parameter ryd

Definition: dipelm_defs.f90:36

end end end end end end Auxiliary functions needed to evaluate the dipoles in the momentum basis methods(Static, Hidden) function r

dipelm_types::convert_moments

subroutine convert_moments(this, re_mom, im_mom)

Converts moments from the format ouput by rsolve.

Definition: dipelm_types.f90:883

electron phi emission angle in radians final_state

Definition: example_propylene_oxide.m:8

anglib::clebsch_resp4

real(rk) function clebsch_resp4(j2, m2, j3, m3, j1, m1)

Definition: anglib.f90:378

msg

Definition: rmatrix_data.m:219

angmom_procs::re_rot_mat_grid

subroutine re_rot_mat_grid(rot_grid, a_grid, b_grid, g_grid, maxpw)

Definition: angmom_procs.f90:637

angmom_procs::lebedev_gamma_re_rot_mat_grid

subroutine lebedev_gamma_re_rot_mat_grid(rot_grid, lebedev_gamma_gr

Definition: angmom_procs.f90:699

integer, dimension(2) ngrdproj

No. of photoelectron direction points (no_theta, no_phi)

Definition: dipelm_procs.f90:71

analytic_1p1_photon_pad::bound_transition_chiral

logical bound_transition_chiral

Definition: analytic_1p1_photon_pad.f90:29

properties_file_mod::maxl

integer, parameter maxl

Definition: dipole_tools.f90:27

dipelm_special_functions::cphaz

function cphaz(l, eta, iwrite)

Definition: special_functions.f90:1009

end if t1< t2 tmax=t1;else tmax=t2;end if abs(M) > J abs(N) > J r=0

angmom_procs::abg2i

integer function abg2i(ialpha, ibeta, igamma, ibmax, igmax)

Definition: angmom_procs.f90:556

dipelm_special_functions::a_legendre_p

subroutine a_legendre_p(lmax, beta, Plm)

Definition: special_functions.f90:170

dipelmio::write_para_or_perp_dcs

subroutine write_para_or_perp_dcs(lu_photo_dcs, escat, ionization lab_component, beta, temp_photo

Definition: dipelmio.f90:143

dipelmdefs::small_int

real(kind=idp), parameter small_int

Definition: dipelmdefs.f90:31

program chiral

Definition: chiral.f90:21

chiral_procs::beta_part

real(kind=idp) function beta_part(beta, p1, q1, q1p, r, rp, q2, q2p, Ke

Definition: chiral_procs.f90:244

grid for internal coordinate(bending angle in degrees in case of NO2) % grid_vectors

Definition: rmatrix_data.m:60

integer output_style

Choose output file style for randomly oriented molecule observables. 0 = All states in a single file....

Definition: dipelm_procs.f90:50

dipelm_special_functions::grid_sp_harm

subroutine grid_sp_harm(lmax, steps, arange, Ylm_grid, basis_type)

Definition: special_functions.f90:376

dipelmdefs::eye

complex(kind=idp), parameter eye

Definition: dipelmdefs.f90:36

integer lmax

Definition: dipelm_procs.f90:85

integer j

Definition: dipelm_procs.f90:323

for in

Definition: rmatrix_data.m:498

Dipole smoothing routines.

Definition: dipelm_smooth.f90:32

we omit the energy grid from the check since we determine the common set of energy points at the end ref

Definition: rmatrix_data.m:295

dipelmdefs::lebedev_oct_31_grid

real(kind=idp), dimension(3, 31) lebedev_oct_31_grid

Definition: dipelmdefs.f90:91

dipelm_types::right_matrix_multiply_moments

type(moments) function right_matrix_multiply_moments(tm, mat)

Definition: dipelm_types.f90:816

integer ierr

Definition: dipelm_procs.f90:75

is given then grid_vectors

Definition: rmatrix_data.m:62

obj N_energies

Definition: rmatrix_data.m:456

integer no_euler

Definition: dipelm_procs.f90:323

character(len=1000) line

Definition: dipelm_procs.f90:76

dipelm_special_functions::sph_basis_transform_elm

complex(rk) function sph_basis_transform_elm(l, m, mp, basis_type)

Definition: special_functions.f90:781

integer ig

Definition: dipelm_procs.f90:323

integer no_ion_states

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

Definition: dipelm_procs.f90:58

real(idp) calc_1st_ip

Definition: dipelm_procs.f90:81

end function show_states(obj) disp(strcat( 'Molecule else n_coords

Definition: rmatrix_data.m:584

Definition: dipelmdefs.f90:21

select_neutral_states

integer, dimension(:), allocatable select_neutral_states

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

Definition: dipelm_procs.f90:61

f

Definition: dump-MFDip.py:37

analytic_1p1_photon_pad::print_beta_two_photon

subroutine print_beta_two_photon(beta, energies_first)

Definition: analytic_1p1_photon_pad.f90:444

for t

Definition: rmatrix_data.m:1057

ref_grid

Definition: rmatrix_data.m:521

if obj N_geometries Find the common set of energy points

Definition: rmatrix_data.m:454

integer no_beta

Definition: dipelm_procs.f90:323

dipelmdefs::alpha

real(kind=idp), parameter alpha

Definition: dipelmdefs.f90:33

electron theta emission angle in radians phi

Definition: example_propylene_oxide.m:7

if obj N_geometries Find the common set of energy use the grid for geometry as the set of starting common points energy_map

Definition: rmatrix_data.m:455

Dnum

Definition: rmatrix_data.m:414

spin for each geometry

Definition: rmatrix_data.m:155

integer, dimension(3) ngrdalign

No. of orientation (no_alpha, no_beta, no_gamma) points.

Definition: dipelm_procs.f90:71

obj Source_files

Definition: rmatrix_data.m:230

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

Definition: dipelm_procs.f90:327

character(len=3) point_group

Not used currently.

Definition: dipelm_procs.f90:64

angmom_procs::re_sp_harm_old

real(kind=idp) function re_sp_harm_old(j, m, theta, phi)

Definition: angmom_procs.f90:248

end end end function e

Definition: rmatrix_data.m:619

integer neutral_state

Definition: dipelm_procs.f90:71

integer iangle

Definition: dipelm_procs.f90:323

end if not(ischar(input_files{geom, 1})) error('Path must be character') end msg

dipelmdefs::xyz_irrep

integer, dimension(3, 8), parameter xyz_irrep

Definition: dipelmdefs.f90:64

momentum_space_photodipoles

electron energy grid in Hartree d momentum_space_photodipoles(theta, phi, initial_state, final_state,{energy}) d.initial_state_energy(initial_state) %energies of the initial state d.final_state_energy(final_state) %energies of the final state d.initial_state_dipoles(initial_state

dipelm_types::new_continuum

type(continuum) function new_continuum(nsym, ni, nc, ne, nmc)

Definition: dipelm_types.f90:513

quadrature weight note that theta and phi are swapped since xyz_to_tp uses the Mathematical convention for spherical coordinates[obj.Angular_grid_spherical(2, i) obj.Angular_grid_spherical(1, i)]

Definition: rmatrix_data.m:388

integer i

Definition: dipelm_procs.f90:75

N_initial_states

obj N_initial_states

Definition: rmatrix_data.m:282

integer l

Definition: dipelm_procs.f90:323

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

Definition: dipelm_procs.f90:89

number of gamma values n_ra

Definition: rmatrix_data.m:595

properties_file_mod::final

subroutine final(this)

Definition: dipole_tools.f90:177

dipelmprocs::dcs_legendre_pol_expansion_coefficient

subroutine dcs_legendre_pol_expansion_coefficient(maxpw, iparent_st

Definition: dipelmprocs.f90:1840

if t3 tmin

Definition: rmatrix_data.m:1037

dipelmprocs::make_momentum_transfer_pw_dipoles

subroutine make_momentum_transfer_pw_dipoles(maxpw, dip_full, iparen

Definition: dipelmprocs.f90:2253

eval_dipoles_on_grid

subroutine eval_dipoles_on_grid(dipoles, max_l, n_final_states, n_points, Xlm_on_grid, dipoles_on_grid, n_total_initial_states)

Constructs the molecular frame dipoles in the momentum basis for the set of directions given by the g...

Definition: dipole_tools.f90:1445

recursive real(rk) function binom(n, r)

Definition: anglib.f90:620

Example for single geometry

Definition: example_NO2.m:6

electron energy in Hartree gamma

Definition: example_NO2.m:36

dipelm_types::new_channels

type(channels) function new_channels(ni, nc)

Definition: dipelm_types.f90:374

no_neutral_states_orient

integer no_neutral_states_orient

No of neutral states for which to calculate oriented observables.

Definition: dipelm_procs.f90:315

dipelm_special_functions::wigner_d

complex(kind=idp) function wigner_d(alpha, beta, gamma, j, m, n)

Calculate the wigner D function.

Definition: special_functions.f90:607

geom_has_energy

geom_has_energy

Definition: rmatrix_data.m:462

end else Output is a z dipole components evaluated for the n_en *n_en *n_en points in the energy

Definition: rmatrix_data.m:1008

dipelm_types::continuum_from_same_model

logical function continuum_from_same_model(c1, c2)

Definition: dipelm_types.f90:543

chiral_procs::dipole_part

complex(kind=idp) function dipole_part(trans_dipole, photo_dipole, p1, q1, q1p, r, rp, q2, q2p, l, m

Definition: chiral_procs.f90:209

dipelm_defs::maxprop_par

integer, parameter maxprop_par

Definition: dipelm_defs.f90:35

dipelm_smooth::least_squares

subroutine least_squares(pol_order, istart_point, iend_point, x_points, y_points)

Definition: dipelm_smooth.f90:560

integer m

Definition: dipelm_procs.f90:323

dipelmdefs::max_states_for_dipoles

integer, parameter max_states_for_dipoles

Definition: dipelmdefs.f90:41

integer no_energies

Definition: dipelm_procs.f90:323

ra in Bohr d y

Definition: example_NO2.m:38

theta

Definition: rmatrix_data.m:289

analytic_1p1_photon_pad::calculate_beta_two_photon

subroutine calculate_beta_two_photon(no_intermediate_states, index_final_state, amplitudes, dipoles, lab_frame_p1, lab_frame_p2, lab_frame_E_p2, ionization_potential, escat, beta)

Definition: analytic_1p1_photon_pad.f90:221

write_angular_grid

subroutine write_angular_grid(angular_grid, n_points)

Definition: dipole_tools.f90:830

dipelm_special_functions::time

Definition: special_functions.f90:42

calc_mol_frame_observables

logical calc_mol_frame_observables

Controls calculation of molecular frame observables (alpha = beta = gamma = 0)

Definition: dipelm_procs.f90:318

map(geom)

angmom_procs::re_sph_grid2

subroutine re_sph_grid2(sph_grid, scat_grid, maxpw)

Definition: angmom_procs.f90:613

dipelm_special_functions::linspace

subroutine linspace(from, to, no_steps, array, include_end_point)

Definition: special_functions.f90:1104

dipelm_types::print_channels

subroutine print_channels(this, iwrite)

Definition: dipelm_types.f90:303

dipelm_types::add_moments

type(moments) function add_moments(tm1, tm2)

Definition: dipelm_types.f90:737

test

Definition: rmatrix_data.m:461

no_neutral_states_all

integer no_neutral_states_all

Definition: dipelm_procs.f90:78

chiral_procs::gamma_part

complex(kind=idp) function gamma_part(gamm, q1, q1p, q2, q2p, Mep)

Definition: chiral_procs.f90:233

integer, dimension(:), allocatable tmp_arr2

Definition: dipelm_procs.f90:79

dipelmdefs::max_sym

integer, parameter max_sym

Definition: dipelmdefs.f90:39

Transition moment container types.

Definition: dipelm_types.f90:30

else have_energy

Definition: rmatrix_data.m:473

index of the initial(bound) state energy

subroutine get_dipoles(n_total_initial_states, initial_state_num, final_state_num, final_state_sym, final_state_spin, ip, dipoles, dcomp, max_l, n_energies, n_final_states, escat)

Definition: dipole_tools.f90:1158

chiral_procs::make_dummy_dipoles

subroutine make_dummy_dipoles(trans_dipole, photo_dipole, max_lcon bound_transition_chiral, continuum_t

Definition: chiral_procs.f90:33

real(kind=idp), parameter pi

Definition: dipelmdefs.f90:32

properties_file_mod::get_state_dipoles

subroutine get_state_dipoles(this, state_num, state_sym, state_spin, n_states, dipole_table, state_energy, state_index_map)

Definition: dipole_tools.f90:293

dipelm_special_functions::sph_basis_transform_matrix

subroutine sph_basis_transform_matrix(U, lmax, basis_type)

Definition: special_functions.f90:839

anglib::gaunt_resp4

real(rk) function gaunt_resp4(j2, m2, j3, m3, j1, m1)

Definition: anglib.f90:236

analytic_1p1_photon_pad::get_dipoles

subroutine get_dipoles(dip_elm, ichl, evchl, lvchl, mvchl, no_channels, escat, no_dipole_components, dipole_component_order, bound_state_energies, target_energy, lu_pw_dipoles, nset_pw_dipoles, format_pw_dipoles, ifail)

Definition: analytic_1p1_photon_pad.f90:526

ra in Bohr d z components of the photoelectron dipole for the energy

Definition: example_NO2.m:38

dipelm_procs::calculate_cross_section_and_beta_parameters

subroutine calculate_cross_section_and_beta_parameters(dipoles, select_ion_states, select_neutral_states, xsec, beta_1, beta_2l, beta_2c)

Definition: dipelm_procs.f90:773

end else Output is a z dipole components evaluated for the n_en *n_en *n_en points in the gamma

Definition: rmatrix_data.m:1008

dipelm_special_functions::toc

subroutine toc(this)

Definition: special_functions.f90:68

angmom_procs::sp_harm

complex(kind=idp) function sp_harm(j, m, theta, phi)

Definition: angmom_procs.f90:161

integer ine

Definition: dipelm_procs.f90:323

final_state_energy

ra in Bohr d z components of the photoelectron dipole for the ra grid d ra nuclear grid d final_state_energy(final_state,{gamma, ra}) %energies of the final state on the gamma

subroutine compute_dcs(dipoles_on_grid, escat, ip, photo_dcs)

Definition: dipole_tools.f90:1535

Generate the griddedInterpolant for all dipole matrix energies and Dyson orbital signs[obj.D_lm_xyz obj.Dipoles_initial obj.Dipoles_final obj.Energies_initial obj.Energies_final obj.Dyson_interpolant obj.Have_interpolant]

Definition: rmatrix_data.m:512

Electron_energies

obj Electron_energies

Definition: rmatrix_data.m:516

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

Definition: dipelm_procs.f90:327

dipelm_smooth::gaussian

real(kind=idp) function gaussian(E, Ep, sigma_E)

Definition: dipelm_smooth.f90:640

dipelm_special_functions::re_sp_harm

real(kind=idp) function re_sp_harm(j, m, theta, phi)

Definition: special_functions.f90:757

dipelm_types::left_matrix_multiply_moments

type(moments) function left_matrix_multiply_moments(mat, tm)

Definition: dipelm_types.f90:788

angmom_procs::re_sph_grid

subroutine re_sph_grid(sph_grid, th_grid, ph_grid, maxpw)

Definition: angmom_procs.f90:582

anglib::angdelta

real(rk) function angdelta(a, b, c)

Definition: anglib.f90:561

integer, dimension(:), allocatable tmp_arr1

Definition: dipelm_procs.f90:79

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

Definition: dipelm_procs.f90:328

properties_file_mod::n_keys

integer, parameter n_keys

Parameters used by properties_file_obj.

Definition: dipole_tools.f90:27

dipelm_special_functions::rk

integer, parameter rk

Definition: special_functions.f90:38

files

Definition: example_NO2.m:27

dipelmdefs::r_bohr

real(kind=idp), parameter r_bohr

Definition: dipelmdefs.f90:37

type(moments) dipoles

Definition: dipelm_procs.f90:68

Definition: dipelm_io.f90:21

angmom_procs::lm2i

integer function lm2i(l, m)

Definition: angmom_procs.f90:525

dipelm_procs::determine_states_selected

subroutine determine_states_selected(no_ion_states, select_ion_states, no_ion_states_all, no_neutral_states, select_neutral_states, no_neutral_states_all)

Definition: dipelm_procs.f90:1011

dipelm_special_functions::cleb

real(rk) function cleb(j1, m1, j2, m2, j, m)

Definition: special_functions.f90:947

dipelmdefs::ipd2h

integer, dimension(ir_max, ir_max), parameter ipd2h

Definition: dipelmdefs.f90:79

real(idp) ewidth

Width of smoothing filter (Hartree), <=0 for auto.

Definition: dipelm_smooth.f90:88

dipelm_procs::multiply_in_coulomb_phase_factor

subroutine multiply_in_coulomb_phase_factor(dipoles)

Definition: dipelm_procs.f90:1079

dipelm_special_functions::binomial

integer function binomial(n, k)

Definition: special_functions.f90:90

dipelmprocs::test_calc_xsec_from_mom_transfer_dipoles

subroutine test_calc_xsec_from_mom_transfer_dipoles(luxsec, maxpw, i

Definition: dipelmprocs.f90:2321

dipelm_special_functions::tic

subroutine tic(this)

Definition: special_functions.f90:59

real(rk) function gaunt(j1, m1, j2, m2, j, m)

Definition: anglib.f90:161

Definition: dipelmio.f90:21

Declarations obj Initial_states

Definition: rmatrix_data.m:285

dipelmdefs::idp

integer, parameter idp

Definition: dipelmdefs.f90:29

write_dyson_signs

subroutine write_dyson_signs(phase_bound, sign_at_r, n_points, n_final_states, n_total_initial_states, initial_state_index_map)

Definition: dipole_tools.f90:932

chiral_procs::lab_2nd_photon_polarization

integer function lab_2nd_photon_polarization(r, rp, p2)

Definition: chiral_procs.f90:462

dipelm_types::new_moments

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

Definition: dipelm_types.f90:704

index of the final(cationic) state initial_state

properties_file_mod::get_properties

subroutine get_properties(this, lmaxprop, prop, state_energies, absolute_to_relative)

All properties with L <= lmaxprop will be read-in.

Definition: dipole_tools.f90:193

aux_programs
analytic_1p1_photon_pad.f90
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