mod_types – The Jülich KKR codes

Module defining necessary types for the MPI communication, as well as memory management and initialization of the needed arrays.

Uses

- mod_datatypes
- mod_constants

Variables

Type	Visibility	Attributes		Name
type(type_inc),	public,	save	::	t_inc
type(type_tgmatices),	public,	save	::	t_tgmat
type(type_mpi_cartesian_grid_info),	public,	save	::	t_mpi_c_grid
type(type_lloyd),	public,	save	::	t_lloyd
type(type_dtmatjijdij),	public,	allocatable, save	::	t_dtmatjij(:)
type(type_cpa),	public,	save	::	t_cpa
type(type_imp),	public,	save	::	t_imp
type(type_madel),	public,	save	::	t_madel

Derived Types

type, public :: type_tgmatices

Type holding single site t-matrix, reference GF and structural GF (gmat) for distribution between 1a, 1b and 1c parts of the code

Components

Type	Visibility	Attributes		Name		Initial
logical,	public		::	tmat_to_file	=	.false.
logical,	public		::	gmat_to_file	=	.false.
logical,	public		::	gref_to_file	=	.false.
integer,	public		::	nelements	=	4
complex(kind=dp),	public,	dimension(:,:,:), allocatable	::	tmat			Single-site t-matrix ! dimensions=LMMAXD, LMMAXD, IREC; IREC= IE+IELAST(ISPIN-1)+IELASTNSPIN*(I1-1) ;IE=1,...,IELAST, ISPIN=1,...,NSPIN, I1=1,...,NATYP)
complex(kind=dp),	public,	dimension(:,:,:), allocatable	::	gmat			Structural Greens function ! dimensions=LMMAXD, LMMAXD, IREC; IREC= IQDOS+NQDOS(IE-1)+NQDOSIELAST(ISPIN-1)+IELASTNSPIN*(I1-1) ;IE=1,...,IELAST, ISPIN=1,...,NSPIN, I1=1,...,NATYP)
complex(kind=dp),	public,	dimension(:,:,:,:), allocatable	::	gref			Reference Greens function ! GINP(NACLSD*LMGF0D,LMGF0D,NCLSD) IREC=IE=1,...,IELAST

type, public :: type_cpa

Type holding CPA information

Components

Type	Visibility	Attributes		Name		Initial
logical,	public		::	dmatproj_to_file	=	.false.
integer,	public		::	nelements	=	3
complex(kind=dp),	public,	dimension(:,:,:,:), allocatable	::	dmatts
complex(kind=dp),	public,	dimension(:,:,:,:), allocatable	::	dtilts

type, public :: type_dtmatjijdij

Data type for the derivatives of the t-matrix with respect to changing the non-collinear angles in directions {x,y,z}

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	nelements	=	3
logical,	public		::	calculate	=	.false.
complex(kind=dp),	public,	dimension(:,:,:,:), allocatable	::	dtmat_xyz			Derivatives of the t-matrix with respect to non-collinear angles ! dimensions= LMMAXD, LMMAXD, 3, IELAST; 3={x,y,z}

type, public :: type_inc

Type holding some array dimensions needed independently of t_params

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	nparams	=	17
integer,	public		::	ielast	=	-1
integer,	public		::	nqdos	=	-1
integer,	public		::	naclsmax	=	-1
integer,	public		::	i_iteration	=	-1
integer,	public		::	n_iteration	=	-1
integer,	public		::	mit_bry	=	1
integer,	public		::	nshell0	=	-1
integer,	public		::	nkmesh	=	-1
logical,	public		::	newsosol	=	.false.	use new solver for SOC
logical,	public		::	nosoc	=	.false.	use new solver without SOC (test option 'NOSOC ')
logical,	public		::	deci_out	=	.false.	use deci_out case
integer,	public		::	i_write	=	0	switch to control if things are written out or not (verbosity levels 0,1,2)
integer,	public		::	i_time	=	1	switch to control if timing files are written (verbosity levels 0,1,2)
integer,	public		::	nsra	=	-1
integer,	public		::	irmdnew	=	-1
integer,	public		::	kvrel	=	-1
integer,	public,	dimension(:), allocatable	::	kmesh
integer,	public,	dimension(:), allocatable	::	kmesh_ie

type, public :: type_mpi_cartesian_grid_info

Type holding information on the MPI parallelization scheme

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	nparams	=	12
integer,	public		::	mympi_comm_ie	=	-1
integer,	public		::	mympi_comm_at	=	-1
integer,	public		::	myrank_ie	=	-1
integer,	public		::	myrank_at	=	-1
integer,	public		::	myrank_atcomm	=	-1
integer,	public		::	nranks_ie	=	-1
integer,	public		::	nranks_at	=	-1
integer,	public		::	nranks_atcomm	=	-1
integer,	public		::	ntot1	=	-1
integer,	public		::	ntot2	=	-1
integer,	public,	dimension(2)	::	dims	=	[-1, -1]
integer,	public,	dimension(:), allocatable	::	ntot_pt1
integer,	public,	dimension(:), allocatable	::	ioff_pt1
integer,	public,	dimension(:), allocatable	::	ntot_pt2
integer,	public,	dimension(:), allocatable	::	ioff_pt2

type, public :: type_lloyd

Type holding information needed for lloyd such as derivatives of single site t-matrix, reference GF or the trace of alpha matrix and

Components

Type	Visibility	Attributes		Name		Initial
logical,	public		::	dtmat_to_file	=	.false.
logical,	public		::	tralpha_to_file	=	.false.
logical,	public		::	cdos_diff_lly_to_file	=	.false.
logical,	public		::	dgref_to_file	=	.false.
logical,	public		::	g0tr_to_file	=	.false.
integer,	public		::	n1	=	6
complex(kind=dp),	public,	dimension(:), allocatable	::	g0tr
complex(kind=dp),	public,	dimension(:), allocatable	::	tralpha
complex(kind=dp),	public,	dimension(:,:), allocatable	::	cdos
complex(kind=dp),	public,	dimension(:,:,:), allocatable	::	dtmat
complex(kind=dp),	public,	dimension(:,:,:,:), allocatable	::	dgref

type, public :: type_imp

Type holding information for impurity potential, needed in GREENIMP mode

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	n1	=	12
integer,	public		::	n2	=	17
integer,	public		::	natomimp	=	-1
integer,	public		::	ihost	=	-1
integer,	public		::	irmd			Maximum number of radial points
integer,	public		::	irid			Shape functions parameters in non-spherical part
integer,	public		::	ipand			Number of panels in non-spherical part
integer,	public		::	nfund			Shape functions parameters in non-spherical part
integer,	public		::	nspin			Counter for spin directions
integer,	public		::	natypd			Number of kinds of atoms in unit cell
integer,	public		::	irmind			irmd - irnsd
integer,	public		::	lmpotd			(lpot+1)**2
integer,	public,	dimension(:), allocatable	::	ipanimp			Radial mesh, Panel mesh for impurities ! IPANIMP(NATOMIMP)
integer,	public,	dimension(:), allocatable	::	irwsimp			Radial mesh, IRWS for imps ! IRWSIMP(NATOMIMP)
integer,	public,	dimension(:), allocatable	::	hostimp			Layer index of host atoms ! HOSTIMP(NATYPD)
integer,	public,	dimension(:), allocatable	::	atomimp			Layer index of imp atoms ! ATOMIMP(NATOMIMP)
integer,	public,	dimension(:), allocatable	::	irminimp			Radial mesh, IRMIN for imps ! IRMINIMP(NATOMIMP))
integer,	public,	dimension(:,:), allocatable	::	ircutimp			Radial mesh, RCUT for imps ! IRCUTIMP(0:IPAND,NATOMIMP)
real(kind=dp),	public,	dimension(:), allocatable	::	zimp			atom charge of imps, ! ZIMP(NATOMIMP)
real(kind=dp),	public,	dimension(:), allocatable	::	phiimp			phi of nonco_angle of impurity ! PHIIMP(NATOMIMP)
real(kind=dp),	public,	dimension(:), allocatable	::	thetaimp			theta of nonco_angle of impurity ! THETAIMP(NATOMIMP)
real(kind=dp),	public,	dimension(:,:), allocatable	::	rimp			Rmesh of imps, ! RIMP(IRMD,NATOMIMP)
real(kind=dp),	public,	dimension(:,:), allocatable	::	rclsimp			impurity positions(scoef file) ! RCLSIMP(3,NATOMIMPD)
real(kind=dp),	public,	dimension(:,:), allocatable	::	vispimp			impurity potential ! VISPIMP(IRMD,NATOMIMP*NSPIN)
real(kind=dp),	public,	dimension(:,:,:), allocatable	::	vinsimp			impurity potential ! VINSIMP(IRMIND:IRMD,LMPOTD,NATOMIMP*NSPIN)
real(kind=dp),	public,	dimension(:,:,:), allocatable	::	thetasimp			shape functions of imps ! THETASIMP(IRID,NFUND,NATOMIMP)
real(kind=dp),	public,	dimension(:), allocatable	::	socscale			scale values of SOC
complex(kind=dp),	public,	dimension(:,:,:,:), allocatable	::	rllimp			impurity wavefunctions ! RLL(NVEC*lmmaxd,lmmaxd,IRMDNEW(I1))

type, public :: type_madel

Type holding information for the madelung potentials

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	n1	=	12
integer,	public		::	irmd			Maximum number of radial points
real(kind=dp),	public,	dimension(:,:,:), allocatable	::	avmad			Structure-dependent matrix, dimension: irec, lmpot x lmpot
real(kind=dp),	public,	dimension(:,:), allocatable	::	bvmad			Structure-dependent vector, dimension: irec, lmpot

Subroutines

public subroutine init_tgmat(t_inc, t_tgmat, t_mpi_c_grid)

License
Category: initialization, memory-management, structural-greensfunction, reference-system, KKRhost

Subroutine to allocate and initialize arrays of t_tgmat

Arguments

Type	Intent		Name
type(type_inc),	intent(in)	::	t_inc
type(type_tgmatices),	intent(inout)	::	t_tgmat
type(type_mpi_cartesian_grid_info),	intent(in)	::	t_mpi_c_grid

public subroutine init_t_cpa(t_inc, t_cpa, nenergy)

License
Category: initialization, memory-management, coherent-potential-approx, KKRhost

Subroutine to allocate and initialize arrays of t_cpa

Arguments

Type	Intent		Name
type(type_inc),	intent(in)	::	t_inc
type(type_cpa),	intent(inout)	::	t_cpa
integer,	intent(in)	::	nenergy

public subroutine init_t_dtmatjij(t_inc, t_dtmatjij)

License
Category: initialization, memory-management, KKRhost

Subroutine to allocate and initialize arrays of t_dtmatJij

Arguments

Type	Intent	Optional	Attributes		Name
type(type_inc),	intent(in)			::	t_inc
type(type_dtmatjijdij),	intent(inout),		allocatable	::	t_dtmatjij(:)

public subroutine init_t_dtmatjij_at(t_inc, t_mpi_c_grid, t_dtmatjij_at)

License
Category: initialization, memory-management, KKRhost

Subroutine to allocate and initialize arrays of t_dtmatJij_at

Arguments

Type	Intent		Name
type(type_inc),	intent(in)	::	t_inc
type(type_mpi_cartesian_grid_info),	intent(in)	::	t_mpi_c_grid
type(type_dtmatjijdij),	intent(inout)	::	t_dtmatjij_at

public subroutine init_params_t_imp(t_imp, ipand, natypd, irmd, irid, nfund, nspin, irmind, lmpotd)

License
Category: initialization, KKRhost

Store parameters needed in t_imp

Arguments

Type	Intent		Name
type(type_imp),	intent(inout)	::	t_imp
integer,	intent(in)	::	ipand	Number of panels in non-spherical part
integer,	intent(in)	::	natypd	Number of kinds of atoms in unit cell
integer,	intent(in)	::	irmd	Maximum number of radial points
integer,	intent(in)	::	irid	Shape functions parameters in non-spherical part
integer,	intent(in)	::	nfund	Shape functions parameters in non-spherical part
integer,	intent(in)	::	nspin	Counter for spin directions
integer,	intent(in)	::	irmind	irmd - irnsd
integer,	intent(in)	::	lmpotd	(lpot+1)**2

public subroutine init_t_imp(t_inc, t_imp)

License
Category: initialization, memory-management, KKRhost

Subroutine to allocate and initialize arrays of t_imp

Arguments

Type	Intent	Optional	Attributes		Name
type(type_inc),	intent(in)			::	t_inc
type(type_imp),	intent(inout)			::	t_imp

public subroutine init_tlloyd(t_inc, t_lloyd, t_mpi_c_grid)

License
Category: initialization, memory-management, KKRhost

Subroutine to allocate and initialize t_lloyd

Arguments

Type	Intent		Name
type(type_inc),	intent(in)	::	t_inc
type(type_lloyd),	intent(inout)	::	t_lloyd
type(type_mpi_cartesian_grid_info),	intent(in)	::	t_mpi_c_grid

mod_types Module

Contents

Variables

Derived Types

Subroutines

Uses

Variables

Derived Types

type, public :: type_tgmatices

Components

type, public :: type_cpa

Components

type, public :: type_dtmatjijdij

Components

type, public :: type_inc

Components

type, public :: type_mpi_cartesian_grid_info

Components

type, public :: type_lloyd

Components

type, public :: type_imp

Components

type, public :: type_madel

Components

Subroutines

public subroutine init_tgmat(t_inc, t_tgmat, t_mpi_c_grid)

Arguments

public subroutine init_t_cpa(t_inc, t_cpa, nenergy)

Arguments

public subroutine init_t_dtmatjij(t_inc, t_dtmatjij)

Arguments

public subroutine init_t_dtmatjij_at(t_inc, t_mpi_c_grid, t_dtmatjij_at)

Arguments

public subroutine init_params_t_imp(t_imp, ipand, natypd, irmd, irid, nfund, nspin, irmind, lmpotd)

Arguments

public subroutine init_t_imp(t_inc, t_imp)

Arguments

public subroutine init_tlloyd(t_inc, t_lloyd, t_mpi_c_grid)

Arguments