mod_wavefunctodisc Module

Wrapper containing several utilities controlling the I/O of wavefunctions

Variables

Type	Visibility	Attributes		Name		Initial
integer,	public		::	first	=	1
integer,	public,	parameter	::	nlabel	=	300
integer,	public		::	label(2,nlabel)
integer,	public		::	icounter	=	1

Subroutines

public subroutine wavefunctodisc_write(wavefunction, cellnew, iatom, ispin, my_rank)

Author: David Bauer
License
Category: input-output, profiling, KKRimp

Wrapper to write the regular and irregular solutions to disk

Arguments

Type	Intent	Optional	Attributes		Name
type(wavefunction_type)				::	wavefunction
type(CELL_TYPENEW)				::	cellnew
integer				::	iatom
integer				::	ispin
integer				::	my_rank

public subroutine wavefunctodisc_read(wavefunction, cellnew, iatom, ispin)

Author: David Bauer
License
Category: input-output, profiling, KKRimp

Wrapper to read the regular and irregular solutions from file

Arguments

Type	Intent	Optional	Attributes		Name
type(wavefunction_type)				::	wavefunction
type(CELL_TYPENEW)				::	cellnew
integer				::	iatom
integer				::	ispin

public subroutine setlabel(iatom, ispin, ival)

Author: David Bauer
License
Category: input-output, KKRimp

Create a label that indicates at which record the wavefunction is being stored

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	iatom
integer				::	ispin
integer				::	ival

public subroutine getlabel(iatom, ispin, ival)

Author: David Bauer
License
Category: input-output, KKRimp

Retrieves a label to find at which record the target wavefunction is stored in file

Arguments

Type	Intent	Optional	Attributes		Name
integer				::	iatom
integer				::	ispin
integer				::	ival