get_params_1a – The Jülich KKR codes

public subroutine get_params_1a(t_params, ipand, natypd, irmd, naclsd, ielast, nclsd, nrefd, ncleb, nembd, naezd, lm2d, nsra, ins, nspin, icst, ipan, ircut, lmax, ncls, nineq, idoldau, lly, krel, atom, cls, icleb, loflm, nacls, refpot, irws, iend, ez, vins, irmin, itmpdir, iltmp, alat, drdi, rmesh, zat, rcls, iemxd, visp, rmtref, vref, cleb, cscl, socscale, socscl, erefldau, ueff, jeff, solver, tmpdir, deltae, tolrdif, npan_log, npan_eq, ncheb, npan_tot, ipan_intervall, rpan_intervall, rnew, ntotd, nrmaxd, r_log, ntldau, itldau, lopt, vtrel, btrel, drdirel, r2drdirel, rmrel, irmind, lmpot, nspotd, npotd, jwsrel, zrel, itscf, natomimpd, natomimp, atomimp, iqat, naez, natyp, nref)

Set the values of the local variables according to the stored t_params so that they can be passed between different control modules, specifically for main1a

Arguments

Type	Intent	Attributes		Name
type(type_params),	intent(in)		::	t_params
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)		::	naclsd	Maximum number of atoms in a TB-cluster
integer,	intent(inout)		::	ielast
integer,	intent(in)		::	nclsd	Maximum number of different TB-clusters
integer,	intent(in)		::	nrefd	Number of diff. ref. potentials
integer,	intent(in)		::	ncleb	Number of Clebsch-Gordon coefficients
integer,	intent(in)		::	nembd	Number of 'embedding' positions
integer,	intent(in)		::	naezd	Number of atoms in unit cell
integer,	intent(in)		::	lm2d	(2LMAX+1)*2
integer,	intent(inout)		::	nsra
integer,	intent(inout)		::	ins	0 (MT), 1(ASA), 2(Full Potential)
integer,	intent(inout)		::	nspin	Counter for spin directions
integer,	intent(inout)		::	icst	Number of Born approximation
integer,	intent(inout),	dimension (natypd)	::	ipan	Number of panels in non-MT-region
integer,	intent(inout),	dimension (0:ipand, natypd)	::	ircut	R points of panel borders
integer,	intent(inout)		::	lmax	Maximum l component in wave function expansion
integer,	intent(inout)		::	ncls	Number of reference clusters
integer,	intent(inout)		::	nineq	Number of ineq. positions in unit cell
integer,	intent(inout)		::	idoldau	flag to perform LDA+U
integer,	intent(inout)		::	lly	LLY!> 0 : apply Lloyds formula
integer,	intent(in)		::	krel	Switch for non-relativistic/relativistic (0/1) program. Attention: several other parameters depend explicitly on KREL, they are set automatically Used for Dirac solver in ASA
integer,	intent(inout),	dimension (naclsd, naezd+nembd)	::	atom	Atom at site in cluster
integer,	intent(inout),	dimension (naezd+nembd)	::	cls	Cluster around atomic sites
integer,	intent(inout),	dimension (ncleb, 4)	::	icleb	Pointer array
integer,	intent(inout),	dimension (lm2d)	::	loflm	l of lm=(l,m) (GAUNT)
integer,	intent(inout),	dimension (nclsd)	::	nacls	Number of atoms in cluster
integer,	intent(inout),	dimension (naezd+nembd)	::	refpot	Ref. pot. card at position
integer,	intent(inout),	dimension (natypd)	::	irws	R point at WS radius
integer,	intent(inout)		::	iend	Number of nonzero gaunt coefficients
complex(kind=dp),	intent(inout),	dimension (iemxd)	::	ez
real(kind=dp),	intent(inout),	dimension (irmind:irmd, lmpot, nspotd)	::	vins	Non-spherical part of the potential
integer,	intent(inout),	dimension (natypd)	::	irmin	Max R for spherical treatment
integer,	intent(inout)		::	itmpdir
integer,	intent(inout)		::	iltmp
real(kind=dp),	intent(inout)		::	alat	Lattice constant in a.u.
real(kind=dp),	intent(inout),	dimension (irmd, natypd)	::	drdi	Derivative dr/di
real(kind=dp),	intent(inout),	dimension (irmd, natypd)	::	rmesh
real(kind=dp),	intent(inout),	dimension (natypd)	::	zat	Nuclear charge
real(kind=dp),	intent(inout),	dimension (3, naclsd, nclsd)	::	rcls	Real space position of atom in cluster
integer,	intent(in)		::	iemxd	Dimension for energy-dependent arrays
real(kind=dp),	intent(inout),	dimension (irmd, npotd)	::	visp	Spherical part of the potential
real(kind=dp),	intent(inout),	dimension (nrefd)	::	rmtref	Muffin-tin radius of reference system
real(kind=dp),	intent(inout),	dimension (nrefd)	::	vref
real(kind=dp),	intent(inout),	dimension (ncleb, 2)	::	cleb	GAUNT coefficients (GAUNT)
real(kind=dp),	intent(inout),	dimension (krellmax+1, krelnatypd+(1-krel))	::	cscl	Speed of light scaling
real(kind=dp),	intent(inout),	dimension (natypd)	::	socscale	Spin-orbit scaling
real(kind=dp),	intent(inout),	dimension (krellmax+1, krelnatypd+(1-krel))	::	socscl
real(kind=dp),	intent(inout),	dimension (natypd)	::	erefldau	the energies of the projector's wave functions (REAL)
real(kind=dp),	intent(inout),	dimension (natypd)	::	ueff	input U parameter for each atom
real(kind=dp),	intent(inout),	dimension (natypd)	::	jeff	input J parameter for each atom
character(len=10),	intent(inout)		::	solver	Type of solver
character(len=80),	intent(inout)		::	tmpdir
complex(kind=dp),	intent(inout)		::	deltae	Energy difference for numerical derivative
real(kind=dp),	intent(inout)		::	tolrdif	Tolerance for r<tolrdif (a.u.) to handle vir. atoms
integer,	intent(inout),	dimension (natypd)	::	npan_log
integer,	intent(inout),	dimension (natypd)	::	npan_eq
integer,	intent(inout)		::	ncheb	Number of Chebychev pannels for the new solver
integer,	intent(inout),	dimension (natypd)	::	npan_tot
integer,	intent(inout),	dimension (0:ntotd, natypd)	::	ipan_intervall
real(kind=dp),	intent(inout),	dimension (0:ntotd, natypd)	::	rpan_intervall
real(kind=dp),	intent(inout),	dimension (nrmaxd, natypd)	::	rnew
integer,	intent(in)		::	ntotd
integer,	intent(in)		::	nrmaxd
real(kind=dp),	intent(inout)		::	r_log
integer,	intent(inout)		::	ntldau	number of atoms on which LDA+U is applied
integer,	intent(inout),	dimension (natypd)	::	itldau	integer pointer connecting the NTLDAU atoms to heir corresponding index in the unit cell
integer,	intent(inout),	dimension (natypd)	::	lopt	angular momentum QNUM for the atoms on which LDA+U should be applied (-1 to switch it OFF)
real(kind=dp),	intent(inout),	dimension (irmd*krel+(1-krel), natypd)	::	vtrel	potential (spherical part)
real(kind=dp),	intent(inout),	dimension (irmd*krel+(1-krel), natypd)	::	btrel	magnetic field
real(kind=dp),	intent(inout),	dimension (irmd*krel+(1-krel), natypd)	::	drdirel	derivative of radial mesh
real(kind=dp),	intent(inout),	dimension (irmd*krel+(1-krel), natypd)	::	r2drdirel	$r^2 \frac{\partial}{\partial \mathbf{r}}\frac{\partial}{\partial i}$ (r*2 drdi)
real(kind=dp),	intent(inout),	dimension (irmd*krel+(1-krel), natypd)	::	rmrel	radial mesh
integer,	intent(in)		::	irmind	IRM-IRNSD
integer,	intent(in)		::	lmpot	(LPOT+1)**2
integer,	intent(in)		::	nspotd	Number of potentials for storing non-sph. potentials
integer,	intent(in)		::	npotd	(2(KREL+KORBIT)+(1-(KREL+KORBIT))NSPIND)*NATYP)
integer,	intent(inout),	dimension (natypd)	::	jwsrel	index of the WS radius
integer,	intent(inout),	dimension (natypd)	::	zrel	atomic number (cast integer)
integer,	intent(inout)		::	itscf
integer,	intent(in)		::	natomimpd	Size of the cluster for impurity-calculation output of GF should be 1, if you don't do such a calculation
integer,	intent(inout)		::	natomimp	Size of the cluster for impurity-calculation output of GF should be 1, if you don't do such a calculation
integer,	intent(inout),	dimension (natomimpd)	::	atomimp
integer,	intent(inout),	dimension (natypd)	::	iqat	The site on which an atom is located on a given site
integer,	intent(out)		::	naez	Number of atoms in unit cell
integer,	intent(out)		::	natyp	Number of kinds of atoms in unit cell
integer,	intent(out)		::	nref	Number of diff. ref. potentials

get_params_1a Subroutine

Contents

Arguments