multidip_io::KMatrix Type Reference

K-matrix file. More...

Public Member Functions
procedure	get_kmatrix (km, kmat, skip)
	Read single K-matrix from the K-matrix file.
procedure	read_kmatrix_file (km)
	Read K-matrix file.
procedure	reset_kmatrix_position (km, skip)
	Reset I/O pointer to start of K-matrices.

Public Attributes
integer	mgvn
integer	stot
integer	nescat
integer	nchan
integer	nopen
integer	ndopen
integer	nchsq
integer	lukmt
integer	nkset
integer	maxne
real(wp), dimension(:), allocatable	escat

Detailed Description

K-matrix file.

Author

J Benda

Date

2020 - 2021

This data structure contains data read from a K-matrix file produced by RSOLVE. K-matrices are used to obtain the final stationary photoionization wave function.

Definition at line 58 of file multidip_io.F90.

Member Function/Subroutine Documentation

get_kmatrix()

procedure multidip_io::KMatrix::get_kmatrix	(	class(kmatrix), intent(in)	km,
		real(wp), dimension(:, :), intent(inout), allocatable	kmat,
		integer, intent(in), optional	skip )

Read single K-matrix from the K-matrix file.

Author

J Benda

Date

2021 - 2024

Assuming that the K-matrix file associated with this object is correctly positioned, read the next K-matrix record. Symmetrize the K-matrix and store it into the allocatable two-dimensional array kmat (re/allocate as necessary).

Definition at line 62 of file multidip_io.F90.

read_kmatrix_file()

procedure multidip_io::KMatrix::read_kmatrix_file

(

class(kmatrix), intent(inout)

km

)

Read K-matrix file.

Author

J Benda

Date

2021 - 2024

Read metadata from a K-matrix file, count K-matrices and store the unit and dataset for later use in retrieval of the K-matrices themselves. The K-matrices are not being read into memory here to avoid exhausting RAM (particularly in parallel mode) if the K-matrices are large.

Definition at line 63 of file multidip_io.F90.

reset_kmatrix_position()

procedure multidip_io::KMatrix::reset_kmatrix_position	(	class(kmatrix), intent(in)	km,
		integer, intent(in), optional	skip )

Reset I/O pointer to start of K-matrices.

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 K-matrix data. Also skip the given number of leading K-matrices. This prepares the file for the subsequent calls to get_kmatrix.

Definition at line 64 of file multidip_io.F90.

Member Data Documentation

escat

real(wp), dimension(:), allocatable multidip_io::KMatrix::escat

Definition at line 60 of file multidip_io.F90.

lukmt

integer multidip_io::KMatrix::lukmt

Definition at line 59 of file multidip_io.F90.

maxne

integer multidip_io::KMatrix::maxne

Definition at line 59 of file multidip_io.F90.

mgvn

integer multidip_io::KMatrix::mgvn

Definition at line 59 of file multidip_io.F90.

nchan

integer multidip_io::KMatrix::nchan

Definition at line 59 of file multidip_io.F90.

nchsq

integer multidip_io::KMatrix::nchsq

Definition at line 59 of file multidip_io.F90.

ndopen

integer multidip_io::KMatrix::ndopen

Definition at line 59 of file multidip_io.F90.

nescat

integer multidip_io::KMatrix::nescat

Definition at line 59 of file multidip_io.F90.

nkset

integer multidip_io::KMatrix::nkset

Definition at line 59 of file multidip_io.F90.

nopen

integer multidip_io::KMatrix::nopen

Definition at line 59 of file multidip_io.F90.

stot

integer multidip_io::KMatrix::stot

Definition at line 59 of file multidip_io.F90.

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

• multidip_io.F90