multidip_io::ScatAkCoeffs Type Reference

Photoionization wave function coefficients. More...

Public Member Functions
procedure	get_wfncoeffs (ak, e, re_ak, im_ak, skip)
	Read single Ak-matrix from the Ak-coeffs file.
procedure	read_wfncoeffs_file (ak)
	Read wave function coefficients for a single symmetry from a file.
procedure	reset_wfncoeffs_position (ak, skip)
	Reset I/O pointer to start of Ak-coeffs.

Public Attributes
real(wp), dimension(:, :, :), allocatable	rea
real(wp), dimension(:, :, :), allocatable	ima
real(wp), dimension(:), allocatable	evchl
integer, dimension(:), allocatable	ichl
integer, dimension(:), allocatable	lvchl
integer, dimension(:), allocatable	mvchl
integer	mgvn
integer	nesc
integer	nchan
integer	nstat
integer	lusct

Detailed Description

Photoionization wave function coefficients.

Author

J Benda

Date

2020

Photoionization Ak coefficients calculated and written by RSOLVE. This can be used as an alternative to calculating the Ak coefficients on the fly.

Definition at line 75 of file multidip_io.F90.

Member Function/Subroutine Documentation

get_wfncoeffs()

procedure multidip_io::ScatAkCoeffs::get_wfncoeffs	(	class(scatakcoeffs), intent(in)	ak,
		real(wp), intent(inout)	e,
		real(wp), dimension(:, :), intent(inout), allocatable	re_ak,
		real(wp), dimension(:, :), intent(inout), allocatable	im_ak,
		integer, intent(in), optional	skip )

Read single Ak-matrix from the Ak-coeffs file.

Author

J Benda

Date

2021 - 2024

Assuming that the Ak-coeffs file associated with this object is correctly positioned, read the next Ak-matrix record. Also returns the scattering energy in atomic units.

Definition at line 80 of file multidip_io.F90.

read_wfncoeffs_file()

procedure multidip_io::ScatAkCoeffs::read_wfncoeffs_file

(

class(scatakcoeffs), intent(inout)

ak

)

Read wave function coefficients for a single symmetry from a file.

Author

J Benda

Date

2021

Definition at line 81 of file multidip_io.F90.

reset_wfncoeffs_position()

procedure multidip_io::ScatAkCoeffs::reset_wfncoeffs_position	(	class(scatakcoeffs), intent(in)	ak,
		integer, intent(in), optional	skip )

Reset I/O pointer to start of Ak-coeffs.

Author

J Benda

Date

2021

Rewind the unit to the start of the associated dataset and read through to the very beginning of the actual Ak-coeffs data. Also skip the given number of leading Ak-coeffs. This prepares the file for the subsequent calls to get_wfncoeffs.

Definition at line 82 of file multidip_io.F90.

Member Data Documentation

evchl

real(wp), dimension(:), allocatable multidip_io::ScatAkCoeffs::evchl

Definition at line 76 of file multidip_io.F90.

ichl

integer, dimension(:), allocatable multidip_io::ScatAkCoeffs::ichl

Definition at line 77 of file multidip_io.F90.

ima

real(wp), dimension(:, :, :), allocatable multidip_io::ScatAkCoeffs::ima

Definition at line 76 of file multidip_io.F90.

lusct

integer multidip_io::ScatAkCoeffs::lusct

Definition at line 78 of file multidip_io.F90.

lvchl

integer, dimension(:), allocatable multidip_io::ScatAkCoeffs::lvchl

Definition at line 77 of file multidip_io.F90.

mgvn

integer multidip_io::ScatAkCoeffs::mgvn

Definition at line 78 of file multidip_io.F90.

mvchl

integer, dimension(:), allocatable multidip_io::ScatAkCoeffs::mvchl

Definition at line 77 of file multidip_io.F90.

nchan

integer multidip_io::ScatAkCoeffs::nchan

Definition at line 78 of file multidip_io.F90.

nesc

integer multidip_io::ScatAkCoeffs::nesc

Definition at line 78 of file multidip_io.F90.

nstat

integer multidip_io::ScatAkCoeffs::nstat

Definition at line 78 of file multidip_io.F90.

rea

real(wp), dimension(:, :, :), allocatable multidip_io::ScatAkCoeffs::rea

Definition at line 76 of file multidip_io.F90.

---

The documentation for this type was generated from the following file:

• multidip_io.F90