/home/jacob/Work/codes/UKRmol/gitlab/ukrmol-out/source/dipelm/dipole_tools.f90 File Reference

Data Types
type	properties_file_mod::properties_file_obj

Modules
module	properties_file_mod

Functions/Subroutines
subroutine	properties_file_mod::load_file (this, path)
subroutine	properties_file_mod::final (this)
subroutine	properties_file_mod::get_properties (this, lmaxprop, prop, state_energies, absolute_to_relative)
	All properties with L <= lmaxprop will be read-in. More...
subroutine	properties_file_mod::get_state_dipoles (this, state_num, state_sym, state_spin, n_states, dipole_table, state_energy, state_index_map)
subroutine	properties_file_mod::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 RMT. More...
program	dipoles_hhg
subroutine	get_geometry (dyson_orbitals, atom_xyz, atom_name, n_atoms)
subroutine	read_cdenprop_dysons (dyson_cdenprop_file, n_final_states, final_state_num, final_state_sym, final_state_spin, orbital_num, orbital_sym)
subroutine	write_angular_grid (angular_grid, n_points)
subroutine	write_angular_grid_spherical (angular_grid, n_points)
subroutine	eval_Dysons_on_grid (dyson_orbitals, n_final_states, orbital_num, orbital_sym, radius, angular_grid, n_points, sign_at_r, n_total_initial_states)
subroutine	write_dyson_signs (phase_bound, sign_at_r, n_points, n_final_states, n_total_initial_states, initial_state_index_map)
subroutine	eval_Dysons_on_grid_for_different_radii (dyson_orbitals, n_final_states, orbital_num, orbital_sym, delta_r, max_r, angular_grid, n_points)
subroutine	eval_Dysons_in_plane (dyson_orbitals, n_initial_states, n_final_states, orbital_num, orbital_sym, plane, delta_1, max_1, delta_2, max_2)
subroutine	write_energy_grid (escat, no_scattering_energies, ip)
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)
subroutine	eval_in_plane_grid (plane, n, angular_grid, n_points)
subroutine	eval_lebedev_grid (n, angular_grid, n_points)
subroutine	eval_Xlm_on_grid (max_l, angular_grid, n_points, Xlm_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 grid points. More...
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 light given by the directions in angular_points. More...
subroutine	compute_dcs (dipoles_on_grid, escat, ip, photo_dcs)
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)
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)
subroutine	write_dcs (photo_dcs, escat, ip, initial_state_index_map, molecule_name, format_flag)
subroutine	write_dipoles_phase (dipoles_phase, escat, ip, initial_state_index_map, molecule_name, format_flag)

Variables
integer, parameter	properties_file_mod::n_keys = 8
	Parameters used by properties_file_obj. More...
integer, parameter	properties_file_mod::maxl = 8
integer, parameter	properties_file_mod::max_symmetries = 8
	Maximum number of N+1 symmetries. More...
integer, parameter	properties_file_mod::max_spin = 4

Function/Subroutine Documentation

compute_dcs()

subroutine dipoles_hhg::compute_dcs	(	complex(kind=idp), dimension(:,:,:,:,:), intent(in)	dipoles_on_grid,
		real(kind=idp), dimension(:), intent(in)	escat,
		real(kind=idp), intent(in)	ip,
		real(kind=idp), dimension(:,:,:,:), allocatable	photo_dcs
	)

dipoles_hhg()

program dipoles_hhg

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eval_dipoles_on_grid()

subroutine dipoles_hhg::eval_dipoles_on_grid	(	complex(kind=idp), dimension(:,:,:,:,:), intent(in)	dipoles,
		integer, intent(in)	max_l,
		integer, intent(in)	n_final_states,
		integer, intent(in)	n_points,
		complex(kind=idp), dimension((max_l+1)**2,n_points), intent(in)	Xlm_on_grid,
		complex(kind=idp), dimension(:,:,:,:,:), allocatable	dipoles_on_grid,
		integer, intent(in)	n_total_initial_states
	)

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

eval_Dysons_in_plane()

subroutine dipoles_hhg::eval_Dysons_in_plane	(	type(molecular_orbital_basis_obj)	dyson_orbitals,
		integer, intent(in)	n_initial_states,
		integer, intent(in)	n_final_states,
		integer, dimension(max_selected_states,max_selected_states), intent(in)	orbital_num,
		integer, dimension(max_selected_states,max_selected_states), intent(in)	orbital_sym,
		character(len=2), intent(in)	plane,
		real(kind=idp), intent(in)	delta_1,
		real(kind=idp), intent(in)	max_1,
		real(kind=idp), intent(in)	delta_2,
		real(kind=idp), intent(in)	max_2
	)

eval_Dysons_on_grid()

subroutine dipoles_hhg::eval_Dysons_on_grid	(	type(molecular_orbital_basis_obj)	dyson_orbitals,
		integer, intent(in)	n_final_states,
		integer, dimension(max_selected_states,max_selected_states), intent(in)	orbital_num,
		integer, dimension(max_selected_states,max_selected_states), intent(in)	orbital_sym,
		real(kind=idp), intent(in)	radius,
		real(kind=idp), dimension(4,max_grid_points), intent(in)	angular_grid,
		integer, intent(in)	n_points,
		integer, dimension(:,:,:), allocatable	sign_at_r,
		integer, intent(in)	n_total_initial_states
	)

eval_Dysons_on_grid_for_different_radii()

subroutine dipoles_hhg::eval_Dysons_on_grid_for_different_radii	(	type(molecular_orbital_basis_obj)	dyson_orbitals,
		integer, intent(in)	n_final_states,
		integer, dimension(max_selected_states), intent(in)	orbital_num,
		integer, dimension(max_selected_states), intent(in)	orbital_sym,
		real(kind=idp), intent(in)	delta_r,
		real(kind=idp), intent(in)	max_r,
		real(kind=idp), dimension(4,max_grid_points), intent(in)	angular_grid,
		integer, intent(in)	n_points
	)

eval_in_plane_grid()

subroutine dipoles_hhg::eval_in_plane_grid	(	character(len=2), intent(in)	plane,
		integer, intent(in)	n,
		real(kind=idp), dimension(4,max_grid_points), intent(out)	angular_grid,
		integer, intent(out)	n_points
	)

eval_lebedev_grid()

subroutine dipoles_hhg::eval_lebedev_grid	(	integer, intent(inout)	n,
		real(kind=idp), dimension(4,max_grid_points), intent(out)	angular_grid,
		integer, intent(out)	n_points
	)

eval_Xlm_on_grid()

subroutine dipoles_hhg::eval_Xlm_on_grid	(	integer, intent(in)	max_l,
		real(kind=idp), dimension(4,max_grid_points)	angular_grid,
		integer, intent(in)	n_points,
		complex(kind=idp), dimension(:,:), allocatable	Xlm_on_grid
	)

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get_dipoles()

subroutine dipoles_hhg::get_dipoles	(	integer, intent(in)	n_total_initial_states,
		integer, dimension(max_selected_states), intent(in)	initial_state_num,
		integer, dimension(max_selected_states), intent(in)	final_state_num,
		integer, dimension(max_selected_states), intent(in)	final_state_sym,
		integer, dimension(max_selected_states), intent(in)	final_state_spin,
		real(kind=idp)	ip,
		complex(kind=idp), dimension(:,:,:,:,:), allocatable	dipoles,
		character(len=1), dimension(maxprop_par)	dcomp,
		integer, intent(out)	max_l,
		integer, intent(out)	n_energies,
		integer, intent(in)	n_final_states,
		real(kind=idp), dimension(:), allocatable	escat
	)

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get_geometry()

subroutine dipoles_hhg::get_geometry	(	type(molecular_orbital_basis_obj), intent(in)	dyson_orbitals,
		real(kind=idp), dimension(:,:), allocatable	atom_xyz,
		character(len=nuc_nam_len), dimension(:), allocatable	atom_name,
		integer, intent(out)	n_atoms
	)

read_cdenprop_dysons()

subroutine dipoles_hhg::read_cdenprop_dysons	(	character(len=80)	dyson_cdenprop_file,
		integer, intent(in)	n_final_states,
		integer, dimension(max_selected_states), intent(in)	final_state_num,
		integer, dimension(max_selected_states), intent(in)	final_state_sym,
		integer, dimension(max_selected_states), intent(in)	final_state_spin,
		integer, dimension(max_selected_states,max_selected_states), intent(out)	orbital_num,
		integer, dimension(max_selected_states,max_selected_states), intent(out)	orbital_sym
	)

transform_xyz_dipoles_to_parallel_light_dipoles()

subroutine dipoles_hhg::transform_xyz_dipoles_to_parallel_light_dipoles	(	complex(kind=idp), dimension(:,:,:,:,:), allocatable	dipoles_on_grid,
		integer, dimension(max_selected_states), intent(in)	phase_bound,
		real(kind=idp), dimension(4,max_grid_points)	angular_grid,
		complex(kind=idp), dimension(:,:,:,:,:), allocatable	dipoles_on_grid_parallel_light,
		real(kind=idp), dimension(:,:,:,:), allocatable	dipoles_phase
	)

Transforms the molecular frame momentum dipoles for the x,y,z components into dipoles for parallel light given by the directions in angular_points.

write_angular_grid()

subroutine dipoles_hhg::write_angular_grid	(	real(kind=idp), dimension(4,max_grid_points), intent(in)	angular_grid,
		integer, intent(in)	n_points
	)

write_angular_grid_spherical()

subroutine dipoles_hhg::write_angular_grid_spherical	(	real(kind=idp), dimension(4,max_grid_points), intent(in)	angular_grid,
		integer, intent(in)	n_points
	)

write_data_matlab()

subroutine dipoles_hhg::write_data_matlab	(	integer, dimension(max_selected_states), intent(in)	phase_bound,
		complex(kind=idp), dimension(:,:,:,:,:), intent(in)	dipoles,
		integer, intent(in)	max_l,
		integer, intent(in)	n_final_states,
		real(kind=idp), dimension(n_energies), intent(in)	escat,
		integer, intent(in)	n_energies,
		real(kind=idp), dimension(4,max_grid_points), intent(in)	angular_grid,
		integer, intent(in)	n_points,
		integer, dimension(n_points,n_final_states,n), intent(in)	sign_at_r,
		real(kind=idp), dimension(3,n_atoms)	atom_xyz,
		character(len=nuc_nam_len), dimension(n_atoms)	atom_name,
		integer, intent(in)	n_atoms,
		real(kind=idp), dimension(n_initial_states), intent(in)	initial_state_energy,
		real(kind=idp), dimension(n_final_states), intent(in)	final_state_energy,
		integer, dimension(max_selected_states), intent(in)	final_state_num,
		integer, dimension(max_selected_states), intent(in)	final_state_sym,
		integer, dimension(max_selected_states), intent(in)	final_state_spin,
		integer, dimension(max_selected_states,max_selected_states), intent(in)	orbital_num,
		integer, dimension(max_selected_states,max_selected_states), intent(in)	orbital_sym,
		integer, dimension(max_selected_states), intent(in)	initial_state_index_map,
		integer, intent(in)	n_initial_states,
		integer, dimension(max_selected_states), intent(in)	initial_state_num,
		integer, dimension(max_selected_states), intent(in)	initial_state_sym,
		integer, dimension(max_selected_states), intent(in)	initial_state_spin,
		integer, intent(in)	n,
		character(len=80), intent(in)	molecule_name,
		real(kind=idp), dimension(3,n_final_states,n_final_states)	final_state_dipole_table,
		real(kind=idp), dimension(3,n_initial_states,n_initial_states)	initial_state_dipole_table
	)

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write_dcs()

subroutine dipoles_hhg::write_dcs	(	real(kind=idp), dimension(:,:,:,:), allocatable	photo_dcs,
		real(kind=idp), dimension(:), intent(in)	escat,
		real(kind=idp), intent(in)	ip,
		integer, dimension(max_selected_states), intent(in)	initial_state_index_map,
		character(len=80), intent(in)	molecule_name,
		integer, intent(in)	format_flag
	)

write_dipoles_on_grid()

subroutine dipoles_hhg::write_dipoles_on_grid	(	integer, dimension(max_selected_states), intent(in)	phase_bound,
		complex(kind=idp), dimension(:,:,:,:,:), intent(in)	dipoles_on_grid,
		real(kind=idp), dimension(:), intent(in)	escat,
		real(kind=idp), intent(in)	first_energy_ev,
		integer, intent(in)	n_final_states,
		integer, intent(in)	n_initial_states,
		integer, dimension(max_selected_states), intent(in)	initial_state_index_map,
		character(len=80), intent(in)	molecule_name,
		real(kind=idp), dimension(4,max_grid_points), intent(in)	angular_grid,
		integer, intent(in)	n_points,
		integer, intent(in)	format_flag,
		character(len=*), intent(in)	prefix
	)

write_dipoles_phase()

subroutine dipoles_hhg::write_dipoles_phase	(	real(kind=idp), dimension(:,:,:,:), allocatable	dipoles_phase,
		real(kind=idp), dimension(:), intent(in)	escat,
		real(kind=idp), intent(in)	ip,
		integer, dimension(max_selected_states), intent(in)	initial_state_index_map,
		character(len=80), intent(in)	molecule_name,
		integer, intent(in)	format_flag
	)

write_dyson_signs()

subroutine dipoles_hhg::write_dyson_signs	(	integer, dimension(max_selected_states), intent(in)	phase_bound,
		integer, dimension(n_points,n_final_states,n_total_initial_states), intent(in)	sign_at_r,
		integer, intent(in)	n_points,
		integer, intent(in)	n_final_states,
		integer, intent(in)	n_total_initial_states,
		integer, dimension(max_selected_states), intent(in)	initial_state_index_map
	)

write_energy_grid()

subroutine dipoles_hhg::write_energy_grid	(	real(kind=idp), dimension(no_scattering_energies)	escat,
		integer, intent(in)	no_scattering_energies,
		real(kind=idp)	ip
	)