I/O routines used by MULTIDIP. More...

Data Types
type	KMatrix
	K-matrix file. More...

type	MolecularData
	RMT molecular data file. More...

type	ScatAkCoeffs
	Photoionization wave function coefficients. More...

Functions/Subroutines
subroutine	read_kmatrices (km, lukmt, nkset)
	Read K-matrix files. More...

subroutine	read_wfncoeffs (ak, lusct)
	Read wave function coefficients from file. More...

subroutine	read_molecular_data (moldat)
	Read RMT molecular_data file. More...

subroutine	destruct_molecular_data (moldat)
	Finalize the MolecularData object. More...

subroutine	setup_angular_integrals (moldat)
	Store the angular integrals in a more convenient shape. More...

subroutine	get_diptrans (moldat, I, iidip, ifdip)
	Return dipole transition descriptors. More...

subroutine	apply_dipole_matrix (moldat, I, s, transp, nf, nn, X, Y)
	Multiply by dipole matrix. More...

subroutine	apply_boundary_amplitudes (moldat, irr, transp, X, Y)
	Multiply by boundary amplitudes. More...

subroutine	scale_boundary_amplitudes (moldat, irr, v, vw)
	Scale boundary amplitudes matrix by a diagonal matrix. More...

subroutine	write_partial_wave_moments (moldat, M, suffix)
	Write partial wave moments. More...

subroutine	write_cross_section (cs)
	Write cross section to a file. More...

Variables
integer	myproc = 1

integer	nprocs = 1

real(wp), parameter	alpha = 1/137.03599907_wp
	Fine structure constant. More...

character(len=1), dimension(3), parameter	compt = ['x', 'y', 'z']

Detailed Description

I/O routines used by MULTIDIP.

Author: J Benda

Date: 2020

This module contains routines that read the necessary input files (K-matrices, scattering coefficients, molecular_data files) and return the needed subset of data.

Function/Subroutine Documentation

◆ apply_boundary_amplitudes()

subroutine multidip_io::apply_boundary_amplitudes	(	type(moleculardata), intent(in)	moldat,
		integer, intent(in)	irr,
		character(len=1), intent(in)	transp,
		real(wp), dimension(:,:), intent(inout)	X,
		real(wp), dimension(:,:), intent(inout)	Y
	)

Multiply by boundary amplitudes.

Author: J Benda

Date: 2020

Multiply real matrix X by the matrix of boundary amplitudes and store the result into the real matrix Y. When transp is 'T', then the elements of the matrix X are expected to correspond to outer region channels, while the elements of the matrix Y to the inner region states. Otherwise, the opposite is assumed.

Definition at line 542 of file multidip_io.F90.

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◆ apply_dipole_matrix()

subroutine multidip_io::apply_dipole_matrix	(	type(moleculardata), intent(in)	moldat,
		integer, intent(in)	I,
		integer, intent(in)	s,
		character(len=1), intent(in)	transp,
		integer, intent(in)	nf,
		integer, intent(in)	nn,
		real(wp), dimension(:, :, :), intent(inout)	X,
		real(wp), dimension(:, :, :), intent(inout)	Y
	)

Multiply by dipole matrix.

Author: J Benda

Date: 2020

Multiply matrix 'X' by the dipole matrix corresponding to dipole component 'I' and transition index 's'. Store the result in matrix 'Y'. Use 'nn' rows of 'X', and 'nf' rows of 'Y'.

Definition at line 499 of file multidip_io.F90.

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◆ destruct_molecular_data()

subroutine multidip_io::destruct_molecular_data ( type(moleculardata), intent(inout) moldat )

Finalize the MolecularData object.

Author: J Benda

Date: 2020

This subroutine will release the file mapping objects (if used).

Definition at line 416 of file multidip_io.F90.

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◆ get_diptrans()

subroutine multidip_io::get_diptrans	(	type(moleculardata), intent(in)	moldat,
		integer, intent(in)	I,
		integer, dimension(:), intent(inout), allocatable	iidip,
		integer, dimension(:), intent(inout), allocatable	ifdip
	)

Return dipole transition descriptors.

Author: J Benda

Date: 2020

Based on the Cartesian component index I = 1, 2, 3, (re)allocate the arrays 'iidip' and 'ifdip' and fill them with initial/final irreducible representations pairs for dipole matrices present in the molecular_data file structure 'moldat'.

Definition at line 468 of file multidip_io.F90.

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◆ read_kmatrices()

subroutine multidip_io::read_kmatrices	(	type(kmatrix), dimension(:), intent(inout), allocatable	km,
		integer, dimension(:), intent(in)	lukmt,
		integer, dimension(:), intent(in)	nkset
	)

Read K-matrix files.

Author: J Benda

Date: 2020

Read all needed K-matrix files. These are needed to calculate scattering coefficients (Ak) during the calculation.

Definition at line 128 of file multidip_io.F90.

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◆ read_molecular_data()

subroutine multidip_io::read_molecular_data ( type(moleculardata), intent(inout) moldat )

Read RMT molecular_data file.

Author: J Benda

Date: 2020

Read data from the RMT molecular_data file. This includes in particular both the inner and outer region transition dipole elements, as well as for instance Gaunt angular integrals for all partial waves used.

Definition at line 292 of file multidip_io.F90.

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◆ read_wfncoeffs()

subroutine multidip_io::read_wfncoeffs	(	type(scatakcoeffs), dimension(:), intent(inout), allocatable	ak,
		integer, dimension(:), intent(in)	lusct
	)

Read wave function coefficients from file.

Author: J Benda

Date: 2020

Read wave function (Ak) coefficients from an unformatted file written by RSOLVE. This is an optional functionality meant for dabugging. It is recommended that the Ak coefficients are calculated by the present program instead to avoid storing large datasets on disk or in memory.

Definition at line 215 of file multidip_io.F90.

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◆ scale_boundary_amplitudes()

subroutine multidip_io::scale_boundary_amplitudes	(	type(moleculardata), intent(in)	moldat,
		integer, intent(in)	irr,
		real(wp), dimension(:), intent(in), allocatable	v,
		real(wp), dimension(:, :), intent(inout), allocatable	vw
	)

Scale boundary amplitudes matrix by a diagonal matrix.

Author: J Benda

Date: 2020

Multiply boundary amplitudes for each inner region state by an element of the provided vector 'v'. Writes the result into 'vw'.

Definition at line 580 of file multidip_io.F90.

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◆ setup_angular_integrals()

subroutine multidip_io::setup_angular_integrals ( type(moleculardata), intent(inout) moldat )

Store the angular integrals in a more convenient shape.

Author: J Benda

Date: 2020

Convert the Gaunt integral storage from a list to an easily addressable matrix.

Definition at line 434 of file multidip_io.F90.

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◆ write_cross_section()

subroutine multidip_io::write_cross_section ( real(wp), dimension(:, :), intent(inout), allocatable cs )

Write cross section to a file.

Author: J Benda

Date: 2020

Write orientation-averaged cross section to a file.

Definition at line 652 of file multidip_io.F90.

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◆ write_partial_wave_moments()

subroutine multidip_io::write_partial_wave_moments	(	type(moleculardata), intent(in)	moldat,
		complex(wp), dimension(:, :, :), intent(inout), allocatable	M,
		character(len=*), intent(in)	suffix
	)

Write partial wave moments.

Author: J Benda

Date: 2020

Produce tables with the multi-photon ionisation matrix elements per partial wave.

Definition at line 605 of file multidip_io.F90.

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Variable Documentation

◆ alpha

real(wp), parameter multidip_io::alpha = 1/137.03599907_wp

Fine structure constant.

Definition at line 47 of file multidip_io.F90.

◆ compt

character(len=1), dimension(3), parameter multidip_io::compt = ['x', 'y', 'z']

Definition at line 49 of file multidip_io.F90.

◆ myproc

integer multidip_io::myproc = 1

Definition at line 44 of file multidip_io.F90.

◆ nprocs

integer multidip_io::nprocs = 1

Definition at line 45 of file multidip_io.F90.

Data Types

Functions/Subroutines

Variables

Detailed Description

Function/Subroutine Documentation

◆ apply_boundary_amplitudes()

◆ apply_dipole_matrix()

◆ destruct_molecular_data()

◆ get_diptrans()

◆ read_kmatrices()

◆ read_molecular_data()

◆ read_wfncoeffs()

◆ scale_boundary_amplitudes()

◆ setup_angular_integrals()

◆ write_cross_section()

◆ write_partial_wave_moments()

Variable Documentation

◆ alpha

◆ compt

◆ myproc

◆ nprocs