mod_wunfiles – The Jülich KKR codes

Previously this routine wrote unformatted files to disk, so that they would be used by the different executables. Since the advent of the single executable mode, this routine creates a copy of most of the variables in the program as special type parameters. This are then used in the MPI communication, and in the rest of the variables used in the code.

Note

Jonatan Chico: 02.01.2018 Modifications to ensure compatibility for the removal of the inc.p file. Also added the memory profiling calls to the allocation/deallocation of the arrays.

Uses

- mod_datatypes
- mod_constants
- mod_profiling
- mod_bfield

Variables

Type	Visibility	Attributes		Name		Initial
type(type_params),	public,	save	::	t_params

Derived Types

type, public :: type_params

T y p e

h o l d i n g

i n f o r m a t i o n

o f

p a r a m e t e r s

f o r

t h e

c o m m u n i c a t i o n

o f

d a t a

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	nscalars	=	126
integer,	public		::	i1
integer,	public		::	nr			Number of real space vectors rr
integer,	public		::	irm			Maximum number of radial points
integer,	public		::	lly			LLY!> 0 : apply Lloyds formula
integer,	public		::	ins			0 (MT), 1(ASA), 2(Full Potential)
integer,	public		::	icc			Enables the calculation of off-diagonal elements of the GF.(0=SCF/DOS; 1=cluster; -1=custom)
integer,	public		::	igf			Do not print or print (0/1) the KKRFLEX_* files
integer,	public		::	kte			Calculation of the total energy On/Off (1/0)
integer,	public		::	kxc			Type of xc-potential 0=vBH 1=MJW 2=VWN 3=PW91
integer,	public		::	naez			Number of atoms in unit cell
integer,	public		::	lmax			Maximum l component in wave function expansion
integer,	public		::	nref			Number of diff. ref. potentials
integer,	public		::	lm2d			(2LMAX+1)*2
integer,	public		::	irid			Shape functions parameters in non-spherical part
integer,	public		::	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,	public		::	kpre
integer,	public		::	nsra
integer,	public		::	nemb			Number of sites added to the slab in 2D calculations to extend the structure left and right (down and up)
integer,	public		::	ncls			Number of reference clusters
integer,	public		::	iend			Number of nonzero gaunt coefficients
integer,	public		::	ncpa			NCPA = 0/1 CPA flag
integer,	public		::	icst			Number of Born approximation
integer,	public		::	imix			Type of mixing scheme used (0=straight, 4=Broyden 2nd, 5=Anderson)
integer,	public		::	itab
integer,	public		::	lpot			Maximum l component in potential expansion
integer,	public		::	npol			Number of Matsubara Poles (EMESHT)
integer,	public		::	npnt1			number of E points (EMESHT) for the contour integration
integer,	public		::	npnt2			number of E points (EMESHT) for the contour integration
integer,	public		::	npnt3			number of E points (EMESHT) for the contour integration
integer,	public		::	itscf
integer,	public		::	iemxd			Dimension for energy-dependent arrays
integer,	public		::	npotd			(2(KREL+KORBIT)+(1-(KREL+KORBIT))NSPIND)*NATYP)
integer,	public		::	natyp			Number of kinds of atoms in unit cell
integer,	public		::	ipand			Number of panels in non-spherical part
integer,	public		::	ncleb			Number of Clebsch-Gordon coefficients
integer,	public		::	nclsd			Maximum number of different TB-clusters
integer,	public		::	nfund			Shape functions parameters in non-spherical part
integer,	public		::	ngshd			Shape functions parameters in non-spherical part
integer,	public		::	mmaxd			2*LMAX+1
integer,	public		::	nineq			Number of ineq. positions in unit cell
integer,	public		::	nspin			Counter for spin directions
integer,	public		::	kmrot			0: no rotation of the magnetisation; 1: individual rotation of the magnetisation for every site
integer,	public		::	iltmp
integer,	public		::	ncheb			Number of Chebychev pannels for the new solver
integer,	public		::	ntotd
integer,	public		::	kvmad
integer,	public		::	irnsd			Number of radial mesh points in (RMT,...,RWS)
integer,	public		::	knoco			(0/1) Collinear/Non-collinear magnetism (even in non-relativistic non-spin-orbit case)
integer,	public		::	lmpot			(LPOT+1)**2
integer,	public		::	nleft			Number of repeated basis for left host to get converged electrostatic potentials
integer,	public		::	nright			Number of repeated basis for right host to get converged electrostatic potentials
integer,	public		::	korbit			Spin-orbit/non-spin-orbit (1/0) added to the Schroedinger or SRA equations. Works with FP. KREL and KORBIT cannot be both non-zero.
integer,	public		::	ntperd			Parameter in broyden subroutines
integer,	public		::	ielast
integer,	public		::	nrmaxd			NTOTD*(NCHEBD+1)
integer,	public		::	ishift
integer,	public		::	knosph			Switch for spherical/non-spherical (0/1) program. Same obs. as for KREL applies.
integer,	public		::	kforce			Calculation of the forces
integer,	public		::	itdbry			Number of SCF steps to remember for the Broyden mixing
integer,	public		::	kshape			Exact treatment of WS cell
integer,	public		::	nofgij			number of GF pairs IJ to be calculated as determined from IJTABCALC<>0
integer,	public		::	nspind			KREL+(1-KREL)*(NSPIN+1)
integer,	public		::	irmind			IRM-IRNSD
integer,	public		::	nspotd			Number of potentials for storing non-sph. potentials
integer,	public		::	nembd1			NEMB+1
integer,	public		::	lmmaxd			(KREL+KORBIT+1)(LMAX+1)^2
integer,	public		::	nembd2
integer,	public		::	naclsd			Maximum number of atoms in a TB-cluster
integer,	public		::	lmaxd1
integer,	public		::	nsheld			Number of blocks of the GF matrix that need to be calculated (NATYP + off-diagonals in case of impurity)
integer,	public		::	ncelld			= naez in main0, could/should be replaced to make the code more understandable
integer,	public		::	lmxspd			(2LPOT+1)*2
integer,	public		::	nsymat
integer,	public		::	nprinc			Number of atoms in one principal layer
integer,	public		::	n1semi			Number of energy points for the semicore contour
integer,	public		::	n2semi			Number of energy points for the semicore contour
integer,	public		::	n3semi			Number of energy points for the semicore contour
integer,	public		::	invmod			Inversion scheme
integer,	public		::	nqcalc
integer,	public		::	ntldau			number of atoms on which LDA+U is applied
integer,	public		::	kpoibz			Number of reciprocal space vectors
integer,	public		::	nsatypd			(NATYP-1)*NSPIN+1
integer,	public		::	idoldau			flag to perform LDA+U
integer,	public		::	nlayerd			Number of principal layers (NAEZD/NPRINCD) used in the inversion routines (independent on NATYPD)
integer,	public		::	intervx			Number of intervals in x-direction for k-net in IB of the BZ
integer,	public		::	intervy			Number of intervals in y-direction for k-net in IB of the BZ
integer,	public		::	intervz			Number of intervals in z-direction for k-net in IB of the BZ
integer,	public		::	nlbasis			Number of basis layers of left host (repeated units)
integer,	public		::	nrbasis			Number of basis layers of right host (repeated units)
integer,	public		::	wlength			Word length for direct access files, compiler dependent ifort/others (1/4)
integer,	public		::	naezdpd
integer,	public		::	maxmesh
integer,	public		::	itmpdir
integer,	public		::	nspindd			NSPIND-KORBIT
integer,	public		::	npan_eq			Variables for the pannels for the new solver
integer,	public		::	npan_log			Variables for the pannels for the new solver
integer,	public		::	scfsteps			number of scf iterations
integer,	public		::	itcpamax			Max. number of CPA iterations
integer,	public		::	natomimp			Size of the cluster for impurity-calculation output of GF should be 1, if you don't do such a calculation
integer,	public		::	nmvecmax
integer,	public		::	npolsemi			Number of poles for the semicore contour
integer,	public		::	natomimpd			Size of the cluster for impurity-calculation output of GF should be 1, if you don't do such a calculation
integer,	public		::	itrunldau			Iteration index for LDA+U
integer,	public		::	iesemicore
integer,	public		::	special_straight_mixing			id to specify modified straight mixing scheme: 0=normal, 1=alternating mixing factor (i.e. reduced mixing factor in every odd iteration), 2=charge-neurality based mixing factor (former: 'alt mix' and 'spec mix')
real(kind=dp),	public		::	tk			Temperature
real(kind=dp),	public		::	fcm
real(kind=dp),	public		::	emin			Energies needed in EMESHT
real(kind=dp),	public		::	emax			Energies needed in EMESHT
real(kind=dp),	public		::	alat			Lattice constant in a.u.
real(kind=dp),	public		::	r_log
real(kind=dp),	public		::	efold
real(kind=dp),	public		::	denef
real(kind=dp),	public		::	efermi			Fermi energy
real(kind=dp),	public		::	cpatol			Convergency tolerance for CPA-cycle
real(kind=dp),	public		::	mixing			Magnitude of the mixing parameter
real(kind=dp),	public		::	qbound			Convergence parameter for the potential
real(kind=dp),	public		::	tksemi			Temperature of semi-core contour
real(kind=dp),	public		::	chrgold
real(kind=dp),	public		::	tolrdif			Tolerance for r<tolrdif (a.u.) to handle vir. atoms
real(kind=dp),	public		::	lasterr
real(kind=dp),	public		::	emusemi
real(kind=dp),	public		::	ebotsemi
real(kind=dp),	public		::	fsemicore
real(kind=dp),	public		::	chrgsemicore
complex(kind=dp),	public		::	deltae			Energy difference for numerical derivative
logical,	public		::	lnc			Coupled equations in two spins (switches true if KREL=1 or KORBIT=1 or KNOCO=1)
logical,	public		::	lrhosym
logical,	public		::	linterface			If True a matching with semi-inifinite surfaces must be performed
character(len=10),	public		::	solver			Type of solver
character(len=80),	public		::	tmpdir
complex(kind=dp),	public,	dimension (:), allocatable	::	ez
complex(kind=dp),	public,	dimension (:), allocatable	::	wez
complex(kind=dp),	public,	dimension (:, :), allocatable	::	rc			NREL REAL spher. harm. > CMPLX. spher. harm. NREL CMPLX. spher. harm. > REAL spher. harm.
complex(kind=dp),	public,	dimension (:, :), allocatable	::	crel			Non-relat. CMPLX. spher. harm. > (kappa,mue) (kappa,mue) > non-relat. CMPLX. spher. harm.
complex(kind=dp),	public,	dimension (:, :), allocatable	::	rrel			Non-relat. REAL spher. harm. > (kappa,mue) (kappa,mue) > non-relat. REAL spher. harm.
complex(kind=dp),	public,	dimension (:, :), allocatable	::	phildau
complex(kind=dp),	public,	dimension (:, :, :), allocatable	::	srrel
complex(kind=dp),	public,	dimension (:, :, :), allocatable	::	drotq			Rotation matrices to change between LOCAL/GLOBAL frame of reference for magnetisation!> Oz or noncollinearity
complex(kind=dp),	public,	dimension (:, :, :), allocatable	::	dsymll
complex(kind=dp),	public,	dimension (:, :, :, :, :), allocatable	::	lefttinvll
complex(kind=dp),	public,	dimension (:, :, :, :, :), allocatable	::	righttinvll
complex(kind=dp),	public,	dimension (:, :, :), allocatable	::	mvevi
complex(kind=dp),	public,	dimension (:, :, :), allocatable	::	mvevief
real(kind=dp),	public,	dimension (:), allocatable	::	a			Constants for exponential R mesh
real(kind=dp),	public,	dimension (:), allocatable	::	b			Constants for exponential R mesh
real(kind=dp),	public,	dimension (:), allocatable	::	eu
real(kind=dp),	public,	dimension (:), allocatable	::	edc
real(kind=dp),	public,	dimension (:), allocatable	::	vbc			Potential constants
real(kind=dp),	public,	dimension (:), allocatable	::	zat			Nuclear charge
real(kind=dp),	public,	dimension (:), allocatable	::	rmt			Muffin-tin radius of true system
real(kind=dp),	public,	dimension (:), allocatable	::	rws			Wigner Seitz radius
real(kind=dp),	public,	dimension (:), allocatable	::	gsh
real(kind=dp),	public,	dimension (:), allocatable	::	phi			Phi angle for a non-collinear calculation
real(kind=dp),	public,	dimension (:), allocatable	::	ueff			input U parameter for each atom
real(kind=dp),	public,	dimension (:), allocatable	::	jeff			input J parameter for each atom
real(kind=dp),	public,	dimension (:), allocatable	::	vref
real(kind=dp),	public,	dimension (:), allocatable	::	conc			Concentration of a given atom
real(kind=dp),	public,	dimension (:), allocatable	::	theta			Theta angle for a non-collinear calculation (don't confuse with thetas!)
real(kind=dp),	public,	dimension (:), allocatable	::	volbz
real(kind=dp),	public,	dimension (:), allocatable	::	qmtet			$\theta$ angle of the agnetization with respect to the z-axis
real(kind=dp),	public,	dimension (:), allocatable	::	qmphi			$\phi$ angle of the agnetization with respect to the z-axis
real(kind=dp),	public,	dimension (:), allocatable	::	rmtref			Muffin-tin radius of reference system
real(kind=dp),	public,	dimension (:), allocatable	::	rmtnew			Adapted muffin-tin radius
real(kind=dp),	public,	dimension (:), allocatable	::	denefat
real(kind=dp),	public,	dimension (:), allocatable	::	erefldau			the energies of the projector's wave functions (REAL)
real(kind=dp),	public,	dimension (:), allocatable	::	socscale			Spin-orbit scaling
real(kind=dp),	public,	dimension (:), allocatable	::	lambda_xc			Scale magnetic moment (0! Lambda_XC! 1, 0=zero moment, 1= full moment)
real(kind=dp),	public,	dimension (:, :, :), allocatable	::	vins			Non-spherical part of the potential
real(kind=dp),	public,	dimension (:, :), allocatable	::	rmesh			Radial mesh ( in units a Bohr)
real(kind=dp),	public,	dimension (:, :), allocatable	::	rr
real(kind=dp),	public,	dimension (:, :), allocatable	::	drdi			Derivative dr/di
real(kind=dp),	public,	dimension (:, :), allocatable	::	cscl			Speed of light scaling
real(kind=dp),	public,	dimension (:, :), allocatable	::	cleb			GAUNT coefficients (GAUNT)
real(kind=dp),	public,	dimension (:, :), allocatable	::	rhoc
real(kind=dp),	public,	dimension (:, :), allocatable	::	espv
real(kind=dp),	public,	dimension (:, :), allocatable	::	rnew
real(kind=dp),	public,	dimension (:, :), allocatable	::	visp			Spherical part of the potential
real(kind=dp),	public,	dimension (:, :), allocatable	::	vtrel			potential (spherical part)
real(kind=dp),	public,	dimension (:, :), allocatable	::	btrel			magnetic field
real(kind=dp),	public,	dimension (:, :), allocatable	::	ecore			Core energies
real(kind=dp),	public,	dimension (:, :), allocatable	::	rmrel			radial mesh
real(kind=dp),	public,	dimension (:, :), allocatable	::	ratom
real(kind=dp),	public,	dimension (:, :), allocatable	::	rbasis			Position of atoms in the unit cell in units of bravais vectors
real(kind=dp),	public,	dimension (:, :), allocatable	::	socscl
real(kind=dp),	public,	dimension (:, :), allocatable	::	volcub
real(kind=dp),	public,	dimension (:, :), allocatable	::	rhoorb
real(kind=dp),	public,	dimension (:, :), allocatable	::	rclsimp
real(kind=dp),	public,	dimension (:, :), allocatable	::	drdirel			derivative of radial mesh
real(kind=dp),	public,	dimension (:, :), allocatable	::	ecorerel
real(kind=dp),	public,	dimension (:, :), allocatable	::	cmomhost			Charge moments of each atom of the (left/right) host
real(kind=dp),	public,	dimension (:, :), allocatable	::	qmphitab
real(kind=dp),	public,	dimension (:, :), allocatable	::	qmtettab
real(kind=dp),	public,	dimension (:, :), allocatable	::	qmgamtab
real(kind=dp),	public,	dimension (:, :), allocatable	::	r2drdirel			$r^2 \frac{\partial}{\partial \mathbf{r}}\frac{\partial}{\partial i}$ (r*2 drdi)
real(kind=dp),	public,	dimension (:, :), allocatable	::	rpan_intervall
real(kind=dp),	public,	dimension (:, :, :), allocatable	::	rcls			Real space position of atom in cluster
real(kind=dp),	public,	dimension (:, :, :), allocatable	::	rrot
real(kind=dp),	public,	dimension (:, :, :), allocatable	::	bzkp
real(kind=dp),	public,	dimension (:, :, :), allocatable	::	thetas			shape function THETA=0 outer space THETA =1 inside WS cell in spherical harmonics expansion
real(kind=dp),	public,	dimension (:, :, :), allocatable	::	thetasnew
real(kind=dp),	public,	dimension (:, :, :, :), allocatable	::	r2nef
real(kind=dp),	public,	dimension (:, :, :, :), allocatable	::	wldau			potential matrix
real(kind=dp),	public,	dimension (:, :, :, :), allocatable	::	rho2ns
real(kind=dp),	public,	dimension (:, :, :, :, :), allocatable	::	uldau			calculated Coulomb matrix elements (EREFLDAU)
integer,	public,	dimension (:), allocatable	::	cls			Cluster around atomic sites
integer,	public,	dimension (:), allocatable	::	noq			Number of diff. atom types located
integer,	public,	dimension (:), allocatable	::	imt			R point at MT radius
integer,	public,	dimension (:), allocatable	::	irc			R point for potential cutting
integer,	public,	dimension (:), allocatable	::	nfu
integer,	public,	dimension (:), allocatable	::	zrel			atomic number (cast integer)
integer,	public,	dimension (:), allocatable	::	lopt			angular momentum QNUM for the atoms on which LDA+U should be applied (-1 to switch it OFF)
integer,	public,	dimension (:), allocatable	::	ipan			Number of panels in non-MT-region
integer,	public,	dimension (:), allocatable	::	iqat			The site on which an atom is located on a given site
integer,	public,	dimension (:), allocatable	::	icpa			ICPA = 0/1 site-dependent CPA flag
integer,	public,	dimension (:), allocatable	::	irns			Position of atoms in the unit cell in units of bravais vectors
integer,	public,	dimension (:), allocatable	::	irws			R point at WS radius
integer,	public,	dimension (:), allocatable	::	nsh1			Corresponding index of the sites I/J in (NSH1/2) in the unit cell in a shell
integer,	public,	dimension (:), allocatable	::	nsh2			Corresponding index of the sites I/J in (NSH1/2) in the unit cell in a shell
integer,	public,	dimension (:), allocatable	::	irmin			Max R for spherical treatment
integer,	public,	dimension (:), allocatable	::	ncore			Number of core states
integer,	public,	dimension (:), allocatable	::	nacls			Number of atoms in cluster
integer,	public,	dimension (:), allocatable	::	nofks
integer,	public,	dimension (:), allocatable	::	loflm			l of lm=(l,m) (GAUNT)
integer,	public,	dimension (:), allocatable	::	kmesh
integer,	public,	dimension (:), allocatable	::	itldau			integer pointer connecting the NTLDAU atoms to heir corresponding index in the unit cell
integer,	public,	dimension (:), allocatable	::	nshell			Index of atoms/pairs per shell (ij-pairs); nshell(0) = number of shells
integer,	public,	dimension (:), allocatable	::	iqcalc
integer,	public,	dimension (:), allocatable	::	refpot			Ref. pot. card at position
integer,	public,	dimension (:), allocatable	::	ntcell			Index for WS cell
integer,	public,	dimension (:), allocatable	::	ixipol			Constraint of spin pol.
integer,	public,	dimension (:), allocatable	::	jwsrel			index of the WS radius
integer,	public,	dimension (:), allocatable	::	imaxsh
integer,	public,	dimension (:), allocatable	::	atomimp
integer,	public,	dimension (:), allocatable	::	hostimp
integer,	public,	dimension (:), allocatable	::	irshift			shift of the REL radial mesh with respect no NREL
integer,	public,	dimension (:), allocatable	::	ijtabsh			Linear pointer, assigns pair (i,j) to a shell in the array GS(,,*,NSHELD)
integer,	public,	dimension (:), allocatable	::	npan_tot
integer,	public,	dimension (:), allocatable	::	ijtabsym			Linear pointer, assigns pair (i,j) to the rotation bringing GS into Gij
integer,	public,	dimension (:), allocatable	::	ijtabcalc			Linear pointer, specifying whether the block (i,j) has to be calculated needs set up for ICC=-1, not used for ICC=1
integer,	public,	dimension (:), allocatable	::	npan_eq_at
integer,	public,	dimension (:), allocatable	::	npan_log_at
integer,	public,	dimension (:), allocatable	::	ijtabcalc_i
integer,	public,	dimension (:), allocatable	::	qdos_atomselect
integer,	public,	dimension (:, :), allocatable	::	ish
integer,	public,	dimension (:, :), allocatable	::	jsh
integer,	public,	dimension (:, :), allocatable	::	ilm_map
integer,	public,	dimension (:, :), allocatable	::	ezoa			EZ of atom at site in cluster
integer,	public,	dimension (:, :), allocatable	::	atom			Atom at site in cluster
integer,	public,	dimension (:, :), allocatable	::	lmsp			0,1 : non/-vanishing lm=(l,m) component of non-spherical potential
integer,	public,	dimension (:, :), allocatable	::	icleb			Pointer array
integer,	public,	dimension (:, :), allocatable	::	lcore			Angular momentum of core states
integer,	public,	dimension (:, :), allocatable	::	ircut			R points of panel borders
integer,	public,	dimension (:, :), allocatable	::	kaoez			Kind of atom at site in elem. cell
integer,	public,	dimension (:, :), allocatable	::	nrrel
integer,	public,	dimension (:, :), allocatable	::	lmsp1
integer,	public,	dimension (:, :), allocatable	::	ifunm
integer,	public,	dimension (:, :), allocatable	::	llmsp			lm=(l,m) of 'nfund'th nonvanishing component of non-spherical pot.
integer,	public,	dimension (:, :), allocatable	::	icheck
integer,	public,	dimension (:, :), allocatable	::	ifunm1
integer,	public,	dimension (:, :), allocatable	::	ititle
integer,	public,	dimension (:, :), allocatable	::	nkcore
integer,	public,	dimension (:, :), allocatable	::	kapcore
integer,	public,	dimension (:, :), allocatable	::	ipan_intervall
integer,	public,	dimension (:, :, :), allocatable	::	jend			Pointer array for icleb()
integer,	public,	dimension (:, :, :), allocatable	::	irrel
logical,	public,	dimension (:), allocatable	::	vacflag
logical,	public,	dimension (:), allocatable	::	symunitary			unitary/antiunitary symmetry flag
logical,	public,	dimension (:), allocatable	::	fixdir			flag to control which directions should be kept fixed in noco calculation
character(len=124),	public,	dimension (:), allocatable	::	txc
type(type_bfield),	public		::	bfield

Subroutines

public subroutine wunfiles(npol, npnt1, npnt2, npnt3, ielast, tk, emin, emax, ez, wez, efermi, npolsemi, n1semi, n2semi, n3semi, iesemicore, tksemi, ebotsemi, emusemi, fsemicore, vins, visp, vbc, vtrel, btrel, rmrel, drdirel, r2drdirel, zrel, jwsrel, irshift, itscf, scfsteps, cmomhost, ecore, lcore, ncore, qmtet, qmphi, qmphitab, qmtettab, qmgamtab, drotq, nsra, ins, natyp, naez, nineq, nref, nspin, ncls, icst, ipan, ircut, alat, zat, r, drdi, refpot, rmtref, vref, iend, jend, cleb, icleb, atom, cls, rcls, nacls, loflm, solver, socscl, cscl, icc, igf, nlbasis, nrbasis, ncpa, icpa, itcpamax, cpatol, rbasis, rr, ezoa, nshell, nsh1, nsh2, ijtabcalc, ijtabcalc_i, ish, jsh, ijtabsym, ijtabsh, nofgij, nqcalc, iqcalc, kmrot, kaoez, iqat, noq, conc, kmesh, maxmesh, nsymat, symunitary, rrot, dsymll, invmod, icheck, natomimp, ratom, atomimp, rc, crel, rrel, srrel, nrrel, irrel, lefttinvll, righttinvll, vacflag, a, b, ifunm, ifunm1, intervx, intervy, intervz, ititle, lmsp1, ntcell, thetas, lpot, lmpot, nright, nleft, linterface, imix, mixing, qbound, fcm, itdbry, irns, kpre, kshape, kte, kvmad, kxc, lambda_xc, txc, ishift, ixipol, lrhosym, kforce, lmsp, llmsp, rmt, rmtnew, rws, imt, irc, irmin, irws, nfu, hostimp, gsh, ilm_map, imaxsh, idoldau, itrunldau, ntldau, lopt, itldau, ueff, jeff, erefldau, uldau, wldau, phildau, iemxd, irmind, irm, nspotd, npotd, nembd1, lmmaxd, ipand, nembd2, lmax, ncleb, naclsd, nclsd, lm2d, lmaxd1, mmaxd, nr, nsheld, naezdpd, natomimpd, nspind, irid, nfund, ncelld, lmxspd, ngshd, krel, ntotd, ncheb, npan_log, npan_eq, npan_log_at, npan_eq_at, r_log, npan_tot, rnew, rpan_intervall, ipan_intervall, nspindd, thetasnew, socscale, tolrdif, lly, deltae, rclsimp, verbosity, MPI_scheme, special_straight_mixing, bfield)

Author: Philipp Rüssmann and many others ...
License
Category: communication, input-output, KKRhost

T h i s

r o u t i n e

t a k e s

t h e

r e a d

p a r a m e t e r s

f r o m

t h e

i n p u t c a r d

a n d

s t o r e s

t h e m

i n

t h e

t _ p a r a m s

t y p e

t o

b e

d i s t r i b u t e d

v i a

M P I

Arguments

Type	Intent	Attributes		Name
integer,	intent(in)		::	npol	Number of Matsubara Poles (EMESHT)
integer,	intent(in)		::	npnt1	number of E points (EMESHT) for the contour integration
integer,	intent(in)		::	npnt2	number of E points (EMESHT) for the contour integration
integer,	intent(in)		::	npnt3	number of E points (EMESHT) for the contour integration
integer,	intent(in)		::	ielast
real(kind=dp),	intent(in)		::	tk	Temperature
real(kind=dp),	intent(inout)		::	emin	Energies needed in EMESHT
real(kind=dp),	intent(in)		::	emax	Energies needed in EMESHT
complex(kind=dp),	intent(in),	dimension (iemxd)	::	ez
complex(kind=dp),	intent(in),	dimension (iemxd)	::	wez
real(kind=dp),	intent(in)		::	efermi	Fermi energy
integer,	intent(in)		::	npolsemi	Number of poles for the semicore contour
integer,	intent(in)		::	n1semi	Number of energy points for the semicore contour
integer,	intent(in)		::	n2semi	Number of energy points for the semicore contour
integer,	intent(in)		::	n3semi	Number of energy points for the semicore contour
integer,	intent(in)		::	iesemicore
real(kind=dp),	intent(in)		::	tksemi	Temperature of semi-core contour
real(kind=dp),	intent(in)		::	ebotsemi
real(kind=dp),	intent(in)		::	emusemi
real(kind=dp),	intent(in)		::	fsemicore
real(kind=dp),	intent(in),	dimension (irmind:irm, lmpot, nspotd)	::	vins	Non-spherical part of the potential
real(kind=dp),	intent(in),	dimension (irm, npotd)	::	visp	Spherical part of the potential
real(kind=dp),	intent(in),	dimension (2)	::	vbc	Potential constants
real(kind=dp),	intent(inout),	dimension (irm*krel+(1-krel), natyp)	::	vtrel	potential (spherical part)
real(kind=dp),	intent(inout),	dimension (irm*krel+(1-krel), natyp)	::	btrel	magnetic field
real(kind=dp),	intent(inout),	dimension (irm*krel+(1-krel), natyp)	::	rmrel	radial mesh
real(kind=dp),	intent(in),	dimension (irm*krel+(1-krel), natyp)	::	drdirel
real(kind=dp),	intent(in),	dimension (irm*krel+(1-krel), natyp)	::	r2drdirel
integer,	intent(in),	dimension (natyp)	::	zrel	atomic number (cast integer)
integer,	intent(in),	dimension (natyp)	::	jwsrel	index of the WS radius
integer,	intent(in),	dimension (natyp)	::	irshift	shift of the REL radial mesh with respect no NREL
integer,	intent(in)		::	itscf
integer,	intent(inout)		::	scfsteps	number of scf iterations
real(kind=dp),	intent(in),	dimension (lmpot, nembd1)	::	cmomhost	Charge moments of each atom of the (left/right) host
real(kind=dp),	intent(in),	dimension (20, npotd)	::	ecore	Core energies
integer,	intent(in),	dimension (20, npotd)	::	lcore	Angular momentum of core states
integer,	intent(in),	dimension (npotd)	::	ncore	Number of core states
real(kind=dp),	intent(in),	dimension (naez)	::	qmtet	$\theta$ angle of the agnetization with respect to the z-axis
real(kind=dp),	intent(in),	dimension (naez)	::	qmphi	$\phi$ angle of the agnetization with respect to the z-axis
real(kind=dp),	intent(in),	dimension (naez, 3)	::	qmphitab
real(kind=dp),	intent(in),	dimension (naez, 3)	::	qmtettab
real(kind=dp),	intent(in),	dimension (naez, 3)	::	qmgamtab
complex(kind=dp),	intent(in),	dimension (lmmaxd, lmmaxd, naez)	::	drotq	Rotation matrices to change between LOCAL/GLOBAL frame of reference for magnetisation!> Oz or noncollinearity
integer,	intent(in)		::	nsra
integer,	intent(in)		::	ins	0 (MT), 1(ASA), 2(Full Potential)
integer,	intent(in)		::	natyp	Number of kinds of atoms in unit cell
integer,	intent(in)		::	naez	Number of atoms in unit cell
integer,	intent(in)		::	nineq	Number of ineq. positions in unit cell
integer,	intent(in)		::	nref	Number of diff. ref. potentials
integer,	intent(in)		::	nspin	Counter for spin directions
integer,	intent(in)		::	ncls	Number of reference clusters
integer,	intent(in)		::	icst	Number of Born approximation
integer,	intent(in),	dimension (natyp)	::	ipan	Number of panels in non-MT-region
integer,	intent(in),	dimension (0:ipand, natyp)	::	ircut	R points of panel borders
real(kind=dp),	intent(in)		::	alat	Lattice constant in a.u.
real(kind=dp),	intent(in),	dimension (natyp)	::	zat	Nuclear charge
real(kind=dp),	intent(in),	dimension (irm, natyp)	::	r	Radial mesh ( in units a Bohr)
real(kind=dp),	intent(in),	dimension (irm, natyp)	::	drdi	Derivative dr/di
integer,	intent(in),	dimension (nembd2)	::	refpot	Ref. pot. card at position
real(kind=dp),	intent(in),	dimension (nref)	::	rmtref	Muffin-tin radius of reference system
real(kind=dp),	intent(in),	dimension (nref)	::	vref
integer,	intent(in)		::	iend	Number of nonzero gaunt coefficients
integer,	intent(in),	dimension (lmpot, 0:lmax, 0:lmax)	::	jend	Pointer array for icleb()
real(kind=dp),	intent(in),	dimension (ncleb, 2)	::	cleb	GAUNT coefficients (GAUNT)
integer,	intent(in),	dimension (ncleb, 4)	::	icleb	Pointer array
integer,	intent(in),	dimension (naclsd, nembd2)	::	atom	Atom at site in cluster
integer,	intent(in),	dimension (nembd2)	::	cls	Cluster around atomic sites
real(kind=dp),	intent(in),	dimension (3, naclsd, nclsd)	::	rcls	Real space position of atom in cluster
integer,	intent(in),	dimension (nclsd)	::	nacls	Number of atoms in cluster
integer,	intent(in),	dimension (lm2d)	::	loflm	l of lm=(l,m) (GAUNT)
character(len=10),	intent(in)		::	solver	Type of solver
real(kind=dp),	intent(inout),	dimension (krellmax+1, krelnatyp+(1-krel))	::	socscl
real(kind=dp),	intent(inout),	dimension (krellmax+1, krelnatyp+(1-krel))	::	cscl	Speed of light scaling
integer,	intent(in)		::	icc	Enables the calculation of off-diagonal elements of the GF.(0=SCF/DOS; 1=cluster; -1=custom)
integer,	intent(in)		::	igf	Do not print or print (0/1) the KKRFLEX_* files
integer,	intent(in)		::	nlbasis	Number of basis layers of left host (repeated units)
integer,	intent(in)		::	nrbasis	Number of basis layers of right host (repeated units)
integer,	intent(in)		::	ncpa	NCPA = 0/1 CPA flag
integer,	intent(in),	dimension (naez)	::	icpa	ICPA = 0/1 site-dependent CPA flag
integer,	intent(in)		::	itcpamax	Max. number of CPA iterations
real(kind=dp),	intent(in)		::	cpatol	Convergency tolerance for CPA-cycle
real(kind=dp),	intent(in),	dimension (3, nembd2)	::	rbasis	Position of atoms in the unit cell in units of bravais vectors
real(kind=dp),	intent(in),	dimension (3, 0:nr)	::	rr
integer,	intent(in),	dimension (naclsd, nembd2)	::	ezoa	EZ of atom at site in cluster
integer,	intent(in),	dimension (0:nsheld)	::	nshell	Index of atoms/pairs per shell (ij-pairs); nshell(0) = number of shells
integer,	intent(in),	dimension (nsheld)	::	nsh1	Corresponding index of the sites I/J in (NSH1/2) in the unit cell in a shell
integer,	intent(in),	dimension (nsheld)	::	nsh2	Corresponding index of the sites I/J in (NSH1/2) in the unit cell in a shell
integer,	intent(in),	dimension (nofgij)	::	ijtabcalc	Linear pointer, specifying whether the block (i,j) has to be calculated needs set up for ICC=-1, not used for ICC=1
integer,	intent(in),	dimension (nofgij)	::	ijtabcalc_i
integer,	intent(in),	dimension (nsheld, 2*nsymaxd)	::	ish
integer,	intent(in),	dimension (nsheld, 2*nsymaxd)	::	jsh
integer,	intent(in),	dimension (nofgij)	::	ijtabsym	Linear pointer, assigns pair (i,j) to the rotation bringing GS into Gij
integer,	intent(in),	dimension (nofgij)	::	ijtabsh	Linear pointer, assigns pair (i,j) to a shell in the array GS(,,*,NSHELD)
integer,	intent(in)		::	nofgij	number of GF pairs IJ to be calculated as determined from IJTABCALC<>0
integer,	intent(in)		::	nqcalc
integer,	intent(in),	dimension (naez)	::	iqcalc
integer,	intent(in)		::	kmrot	0: no rotation of the magnetisation; 1: individual rotation of the magnetisation for every site
integer,	intent(in),	dimension (natyp, nembd2)	::	kaoez	Kind of atom at site in elem. cell
integer,	intent(in),	dimension (natyp)	::	iqat	The site on which an atom is located on a given site
integer,	intent(in),	dimension (naez)	::	noq	Number of diff. atom types located
real(kind=dp),	intent(in),	dimension (natyp)	::	conc	Concentration of a given atom
integer,	intent(in),	dimension (iemxd)	::	kmesh
integer,	intent(in)		::	maxmesh
integer,	intent(in)		::	nsymat
logical,	intent(in),	dimension (nsymaxd)	::	symunitary	unitary/antiunitary symmetry flag
real(kind=dp),	intent(in),	dimension (48, 3, nsheld)	::	rrot
complex(kind=dp),	intent(in),	dimension (lmmaxd, lmmaxd, nsymaxd)	::	dsymll
integer,	intent(in)		::	invmod	Inversion scheme
integer,	intent(in),	dimension (naezdpd, naezdpd)	::	icheck
integer,	intent(in)		::	natomimp	Size of the cluster for impurity-calculation output of GF should be 1, if you don't do such a calculation
real(kind=dp),	intent(in),	dimension (3, nsheld)	::	ratom
integer,	intent(in),	dimension (natomimpd)	::	atomimp
complex(kind=dp),	intent(in),	dimension (lmmaxd, lmmaxd)	::	rc	NREL REAL spher. harm. > CMPLX. spher. harm. NREL CMPLX. spher. harm. > REAL spher. harm.
complex(kind=dp),	intent(in),	dimension (lmmaxd, lmmaxd)	::	crel	Non-relat. CMPLX. spher. harm. > (kappa,mue) (kappa,mue) > non-relat. CMPLX. spher. harm.
complex(kind=dp),	intent(in),	dimension (lmmaxd, lmmaxd)	::	rrel	Non-relat. REAL spher. harm. > (kappa,mue) (kappa,mue) > non-relat. REAL spher. harm.
complex(kind=dp),	intent(in),	dimension (2, 2, lmmaxd)	::	srrel
integer,	intent(in),	dimension (2, lmmaxd)	::	nrrel
integer,	intent(in),	dimension (2, 2, lmmaxd)	::	irrel
complex(kind=dp),	intent(in),	dimension (lmmaxd, lmmaxd, nembd1, nspindd, iemxd)	::	lefttinvll
complex(kind=dp),	intent(in),	dimension (lmmaxd, lmmaxd, nembd1, nspindd, iemxd)	::	righttinvll
logical,	intent(in),	dimension (2)	::	vacflag
real(kind=dp),	intent(in),	dimension (natyp)	::	a	Constants for exponential R mesh
real(kind=dp),	intent(in),	dimension (natyp)	::	b	Constants for exponential R mesh
integer,	intent(in),	dimension (natyp, lmxspd)	::	ifunm
integer,	intent(in),	dimension (lmxspd, natyp)	::	ifunm1
integer,	intent(in)		::	intervx	Number of intervals in x-direction for k-net in IB of the BZ
integer,	intent(in)		::	intervy	Number of intervals in y-direction for k-net in IB of the BZ
integer,	intent(in)		::	intervz	Number of intervals in z-direction for k-net in IB of the BZ
integer,	intent(in),	dimension (20, npotd)	::	ititle
integer,	intent(in),	dimension (lmxspd, natyp)	::	lmsp1
integer,	intent(in),	dimension (natyp)	::	ntcell	Index for WS cell
real(kind=dp),	intent(in),	dimension (irid, nfund, ncelld)	::	thetas	shape function THETA=0 outer space THETA =1 inside WS cell in spherical harmonics expansion
integer,	intent(in)		::	lpot	Maximum l component in potential expansion
integer,	intent(in)		::	lmpot	(LPOT+1)**2
integer,	intent(in)		::	nright	Number of repeated basis for right host to get converged electrostatic potentials
integer,	intent(in)		::	nleft	Number of repeated basis for left host to get converged electrostatic potentials
logical,	intent(in)		::	linterface	If True a matching with semi-inifinite surfaces must be performed
integer,	intent(in)		::	imix	Type of mixing scheme used (0=straight, 4=Broyden 2nd, 5=Anderson)
real(kind=dp),	intent(in)		::	mixing	Magnitude of the mixing parameter
real(kind=dp),	intent(in)		::	qbound	Convergence parameter for the potential
real(kind=dp),	intent(in)		::	fcm
integer,	intent(in)		::	itdbry	Number of SCF steps to remember for the Broyden mixing
integer,	intent(in),	dimension (natyp)	::	irns	Position of atoms in the unit cell in units of bravais vectors
integer,	intent(in)		::	kpre
integer,	intent(in)		::	kshape	Exact treatment of WS cell
integer,	intent(in)		::	kte	Calculation of the total energy On/Off (1/0)
integer,	intent(in)		::	kvmad
integer,	intent(in)		::	kxc	Type of xc-potential 0=vBH 1=MJW 2=VWN 3=PW91
real(kind=dp),	intent(in),	dimension (natyp)	::	lambda_xc	Scale magnetic moment (0! Lambda_XC! 1, 0=zero moment, 1= full moment)
character(len=124),	intent(in),	dimension (6)	::	txc
integer,	intent(in)		::	ishift
integer,	intent(in),	dimension (natyp)	::	ixipol	Constraint of spin pol.
logical,	intent(in)		::	lrhosym
integer,	intent(in)		::	kforce	Calculation of the forces
integer,	intent(in),	dimension (natyp, lmxspd)	::	lmsp	0,1 : non/-vanishing lm=(l,m) component of non-spherical potential
integer,	intent(in),	dimension (natyp, nfund)	::	llmsp	lm=(l,m) of 'nfund'th nonvanishing component of non-spherical pot.
real(kind=dp),	intent(in),	dimension (natyp)	::	rmt	Muffin-tin radius of true system
real(kind=dp),	intent(in),	dimension (natyp)	::	rmtnew	Adapted muffin-tin radius
real(kind=dp),	intent(in),	dimension (natyp)	::	rws	Wigner Seitz radius
integer,	intent(in),	dimension (natyp)	::	imt	R point at MT radius
integer,	intent(in),	dimension (natyp)	::	irc	R point for potential cutting
integer,	intent(in),	dimension (natyp)	::	irmin	Max R for spherical treatment
integer,	intent(in),	dimension (natyp)	::	irws	R point at WS radius
integer,	intent(in),	dimension (natyp)	::	nfu
integer,	intent(in),	dimension (0:natyp)	::	hostimp
real(kind=dp),	intent(in),	dimension (ngshd)	::	gsh
integer,	intent(in),	dimension (ngshd, 3)	::	ilm_map
integer,	intent(in),	dimension (0:lmpot)	::	imaxsh
integer,	intent(in)		::	idoldau	flag to perform LDA+U
integer,	intent(in)		::	itrunldau	Iteration index for LDA+U
integer,	intent(in)		::	ntldau	number of atoms on which LDA+U is applied
integer,	intent(in),	dimension (natyp)	::	lopt	angular momentum QNUM for the atoms on which LDA+U should be applied (-1 to switch it OFF)
integer,	intent(in),	dimension (natyp)	::	itldau	integer pointer connecting the NTLDAU atoms to heir corresponding index in the unit cel
real(kind=dp),	intent(in),	dimension (natyp)	::	ueff	input U parameter for each atom
real(kind=dp),	intent(in),	dimension (natyp)	::	jeff	input J parameter for each atom
real(kind=dp),	intent(in),	dimension (natyp)	::	erefldau	the energies of the projector's wave functions (REAL)
real(kind=dp),	intent(in),	dimension (mmaxd, mmaxd, mmaxd, mmaxd, natyp)	::	uldau	calculated Coulomb matrix elements (EREFLDAU)
real(kind=dp),	intent(in),	dimension (mmaxd, mmaxd, nspind, natyp)	::	wldau	potential matrix
complex(kind=dp),	intent(in),	dimension (irm, natyp)	::	phildau
integer,	intent(in)		::	iemxd	Dimension for energy-dependent arrays
integer,	intent(in)		::	irmind	IRM-IRNSD
integer,	intent(in)		::	irm	Maximum number of radial points
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(in)		::	nembd1	NEMB+1
integer,	intent(in)		::	lmmaxd	(KREL+KORBIT+1)(LMAX+1)^2
integer,	intent(in)		::	ipand	Number of panels in non-spherical part
integer,	intent(in)		::	nembd2
integer,	intent(in)		::	lmax	Maximum l component in wave function expansion
integer,	intent(in)		::	ncleb	Number of Clebsch-Gordon coefficients
integer,	intent(in)		::	naclsd	Maximum number of atoms in a TB-cluster
integer,	intent(in)		::	nclsd	Maximum number of different TB-clusters
integer,	intent(in)		::	lm2d	(2LMAX+1)*2
integer,	intent(in)		::	lmaxd1
integer,	intent(in)		::	mmaxd	2*LMAX+1
integer,	intent(in)		::	nr	Number of real space vectors rr
integer,	intent(in)		::	nsheld	Number of blocks of the GF matrix that need to be calculated (NATYP + off-diagonals in case of impurity)
integer,	intent(in)		::	naezdpd
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(in)		::	nspind	KREL+(1-KREL)*(NSPIN+1)
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)		::	ncelld	Number of cells (shapes) in non-spherical part
integer,	intent(in)		::	lmxspd	(2LPOT+1)*2
integer,	intent(in)		::	ngshd	Shape functions parameters in non-spherical part
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(in)		::	ntotd
integer,	intent(in)		::	ncheb	Number of Chebychev pannels for the new solver
integer,	intent(in)		::	npan_log	Variables for the pannels for the new solver
integer,	intent(in)		::	npan_eq	Variables for the pannels for the new solver
integer,	intent(in),	dimension (natyp)	::	npan_log_at
integer,	intent(in),	dimension (natyp)	::	npan_eq_at
real(kind=dp),	intent(in)		::	r_log
integer,	intent(in),	dimension (natyp)	::	npan_tot
real(kind=dp),	intent(in),	dimension (ntotd*(ncheb+1), natyp)	::	rnew
real(kind=dp),	intent(in),	dimension (0:ntotd, natyp)	::	rpan_intervall
integer,	intent(in),	dimension (0:ntotd, natyp)	::	ipan_intervall
integer,	intent(in)		::	nspindd	NSPIND-KORBIT
real(kind=dp),	intent(in),	dimension (ntotd*(ncheb+1), nfund, ncelld)	::	thetasnew
real(kind=dp),	intent(in),	dimension (natyp)	::	socscale	Spin-orbit scaling
real(kind=dp),	intent(in)		::	tolrdif	Tolerance for r<tolrdif (a.u.) to handle vir. atoms
integer,	intent(in)		::	lly	LLY!> 0 : apply Lloyds formula
complex(kind=dp),	intent(in)		::	deltae	Energy difference for numerical derivative
real(kind=dp),	intent(in),	dimension (3, natomimpd)	::	rclsimp
integer,	intent(in)		::	verbosity	verbosity level for timings and output: 0=old default, 1,2,3 = timing and ouput verbosity level the same (low,medium,high)
integer,	intent(in)		::	MPI_scheme	!! scheme for MPI parallelization: 0 = automatic (default), 1 = atoms, 2 = energies, 3 = select best of (1,2)
integer,	intent(in)		::	special_straight_mixing	id to specify modified straight mixing scheme: 0=normal, 1=alternating mixing factor (i.e. reduced mixing factor in every odd iteration), 2=charge-neurality based mixing factor (former: 'alt mix' and 'spec mix')
type(type_bfield),	intent(in)		::	bfield

public subroutine init_t_params(t_params)

Author: Philipp Ruessmann
License
Category: memory-management, profiling, KKRhost

A l l o c a t e

i n i t i a l

p a r a m e t e r s

t o

b e

b r o a d c a s t e d

v i a

m p i

Arguments

Type	Intent	Optional	Attributes		Name
type(type_params),	intent(inout)			::	t_params

public subroutine fill_t_params_scalars(iemxd, irmind, irm, lmpot, nspotd, npotd, natyp, nembd1, lmmaxd, naez, ipand, nembd2, nref, lmax, ncleb, naclsd, nclsd, lm2d, lmaxd1, nr, nsheld, naezdpd, natomimpd, nofgij, nspind, nspindd, irid, nfund, ncelld, lmxspd, ngshd, krel, mmaxd, ielast, npol, npnt1, npnt2, npnt3, itscf, scfsteps, lly, nsra, ins, nineq, nspin, ncls, icst, iend, icc, igf, nlbasis, nrbasis, ncpa, itcpamax, kmrot, maxmesh, nsymat, natomimp, invmod, nqcalc, intervx, intervy, intervz, lpot, nright, nleft, imix, itdbry, kpre, kshape, kte, kvmad, kxc, ishift, kforce, idoldau, itrunldau, ntldau, npolsemi, n1semi, n2semi, n3semi, iesemicore, ebotsemi, emusemi, tksemi, fsemicore, r_log, emin, emax, tk, efermi, alat, cpatol, mixing, qbound, fcm, tolrdif, linterface, lrhosym, solver, tmpdir, itmpdir, iltmp, ntotd, ncheb, deltae, special_straight_mixing, t_params)

Author: Philipp Ruessmann
License
Category: initialization, communication, KKRhost

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Arguments

Type	Intent		Name
integer,	intent(in)	::	iemxd	Dimension for energy-dependent arrays
integer,	intent(in)	::	irmind	IRM-IRNSD
integer,	intent(in)	::	irm	Maximum number of radial points
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(in)	::	natyp	Number of kinds of atoms in unit cell
integer,	intent(in)	::	nembd1	NEMB+1
integer,	intent(in)	::	lmmaxd	(KREL+KORBIT+1)(LMAX+1)^2
integer,	intent(in)	::	naez	Number of atoms in unit cell
integer,	intent(in)	::	ipand	Number of panels in non-spherical part
integer,	intent(in)	::	nembd2
integer,	intent(in)	::	nref	Number of diff. ref. potentials
integer,	intent(in)	::	lmax	Maximum l component in wave function expansion
integer,	intent(in)	::	ncleb	Number of Clebsch-Gordon coefficients
integer,	intent(in)	::	naclsd	Maximum number of atoms in a TB-cluster
integer,	intent(in)	::	nclsd	Maximum number of different TB-clusters
integer,	intent(in)	::	lm2d	(2LMAX+1)*2
integer,	intent(in)	::	lmaxd1
integer,	intent(in)	::	nr	Number of real space vectors rr
integer,	intent(in)	::	nsheld	Number of blocks of the GF matrix that need to be calculated (NATYPD + off-diagonals in case of impurity)
integer,	intent(in)	::	naezdpd
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(in)	::	nofgij	number of GF pairs IJ to be calculated as determined from IJTABCALC<>0
integer,	intent(in)	::	nspind	KREL+(1-KREL)*(NSPIN+1)
integer,	intent(in)	::	nspindd	NSPIND-KORBIT
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)	::	ncelld	Number of cells (shapes) in non-spherical part
integer,	intent(in)	::	lmxspd	(2LPOT+1)*2
integer,	intent(in)	::	ngshd	Shape functions parameters in non-spherical part
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(in)	::	mmaxd	2*LMAX+1
integer,	intent(in)	::	ielast
integer,	intent(in)	::	npol	Number of Matsubara Poles (EMESHT)
integer,	intent(in)	::	npnt1	number of E points (EMESHT) for the contour integration
integer,	intent(in)	::	npnt2	number of E points (EMESHT) for the contour integration
integer,	intent(in)	::	npnt3	number of E points (EMESHT) for the contour integration
integer,	intent(in)	::	itscf
integer,	intent(in)	::	scfsteps	number of scf iterations
integer,	intent(in)	::	lly	LLY!> 0 : apply Lloyds formula
integer,	intent(in)	::	nsra
integer,	intent(in)	::	ins	0 (MT), 1(ASA), 2(Full Potential)
integer,	intent(in)	::	nineq	Number of ineq. positions in unit cell
integer,	intent(in)	::	nspin	Counter for spin directions
integer,	intent(in)	::	ncls	Number of reference clusters
integer,	intent(in)	::	icst	Number of Born approximation
integer,	intent(in)	::	iend	Number of nonzero gaunt coefficients
integer,	intent(in)	::	icc	Enables the calculation of off-diagonal elements of the GF.(0=SCF/DOS; 1=cluster; -1=custom)
integer,	intent(in)	::	igf	Do not print or print (0/1) the KKRFLEX_* files
integer,	intent(in)	::	nlbasis	Number of basis layers of left host (repeated units)
integer,	intent(in)	::	nrbasis	Number of basis layers of right host (repeated units)
integer,	intent(in)	::	ncpa	NCPA = 0/1 CPA flag
integer,	intent(in)	::	itcpamax	Max. number of CPA iterations
integer,	intent(in)	::	kmrot	0: no rotation of the magnetisation; 1: individual rotation of the magnetisation for every site
integer,	intent(in)	::	maxmesh
integer,	intent(in)	::	nsymat
integer,	intent(in)	::	natomimp	Size of the cluster for impurity-calculation output of GF should be 1, if you don't do such a calculation
integer,	intent(in)	::	invmod	Inversion scheme
integer,	intent(in)	::	nqcalc
integer,	intent(in)	::	intervx	Number of intervals in x-direction for k-net in IB of the BZ
integer,	intent(in)	::	intervy	Number of intervals in y-direction for k-net in IB of the BZ
integer,	intent(in)	::	intervz	Number of intervals in z-direction for k-net in IB of the BZ
integer,	intent(in)	::	lpot	Maximum l component in potential expansion
integer,	intent(in)	::	nright	Number of repeated basis for right host to get converged electrostatic potentials
integer,	intent(in)	::	nleft	Number of repeated basis for left host to get converged electrostatic potentials
integer,	intent(in)	::	imix	Type of mixing scheme used (0=straight, 4=Broyden 2nd, 5=Anderson)
integer,	intent(in)	::	itdbry	Number of SCF steps to remember for the Broyden mixing
integer,	intent(in)	::	kpre
integer,	intent(in)	::	kshape	Exact treatment of WS cell
integer,	intent(in)	::	kte	Calculation of the total energy On/Off (1/0)
integer,	intent(in)	::	kvmad
integer,	intent(in)	::	kxc	Type of xc-potential 0=vBH 1=MJW 2=VWN 3=PW91
integer,	intent(in)	::	ishift
integer,	intent(in)	::	kforce	Calculation of the forces
integer,	intent(in)	::	idoldau	flag to perform LDA+U
integer,	intent(in)	::	itrunldau	Iteration index for LDA+U
integer,	intent(in)	::	ntldau	number of atoms on which LDA+U is applied
integer,	intent(in)	::	npolsemi	Number of poles for the semicore contour
integer,	intent(in)	::	n1semi	Number of energy points for the semicore contour
integer,	intent(in)	::	n2semi	Number of energy points for the semicore contour
integer,	intent(in)	::	n3semi	Number of energy points for the semicore contour
integer,	intent(in)	::	iesemicore
real(kind=dp),	intent(in)	::	ebotsemi
real(kind=dp),	intent(in)	::	emusemi
real(kind=dp),	intent(in)	::	tksemi	Temperature of semi-core contour
real(kind=dp),	intent(in)	::	fsemicore
real(kind=dp),	intent(in)	::	r_log
real(kind=dp),	intent(in)	::	emin	Energies needed in EMESHT
real(kind=dp),	intent(in)	::	emax	Energies needed in EMESHT
real(kind=dp),	intent(in)	::	tk	Temperature
real(kind=dp),	intent(in)	::	efermi	Fermi energy
real(kind=dp),	intent(in)	::	alat	Lattice constant in a.u.
real(kind=dp),	intent(in)	::	cpatol	Convergency tolerance for CPA-cycle
real(kind=dp),	intent(in)	::	mixing	Magnitude of the mixing parameter
real(kind=dp),	intent(in)	::	qbound	Convergence parameter for the potential
real(kind=dp),	intent(in)	::	fcm
real(kind=dp),	intent(in)	::	tolrdif	Tolerance for r<tolrdif (a.u.) to handle vir. atoms
logical,	intent(in)	::	linterface	If True a matching with semi-inifinite surfaces must be performed
logical,	intent(in)	::	lrhosym
character(len=10),	intent(in)	::	solver	Type of solver
character(len=80),	intent(in)	::	tmpdir
integer,	intent(in)	::	itmpdir
integer,	intent(in)	::	iltmp
integer,	intent(in)	::	ntotd
integer,	intent(in)	::	ncheb	Number of Chebychev pannels for the new solver
complex(kind=dp),	intent(in)	::	deltae	Energy difference for numerical derivative
integer,	intent(in)	::	special_straight_mixing
type(type_params),	intent(inout)	::	t_params

public subroutine fill_t_params_arrays(t_params, iemxd, lmmaxd, naez, nembd1, nspindd, irmind, irm, lmpot, nspotd, npotd, natyp, nr, nembd2, nref, ncleb, nclsd, naclsd, nsheld, ngshd, nfund, irid, ncelld, mmaxd, lm2d, lmxspd, lmaxd1, nspind, ntotd, ncheb, ipand, lmax, nofgij, naezdpd, natomimpd, ez, wez, drotq, dsymll, lefttinvll, righttinvll, crel, rc, rrel, srrel, phildau, vins, visp, vbc, vtrel, btrel, socscale, drdirel, r2drdirel, rmrel, cmomhost, ecore, qmtet, qmphi, qmphitab, qmtettab, qmgamtab, zat, r, drdi, rmtref, vref, cleb, rcls, socscl, cscl, rbasis, rr, conc, rrot, ratom, a, b, thetas, rmt, rmtnew, rws, gsh, erefldau, ueff, jeff, uldau, wldau, rpan_intervall, rnew, thetasnew, lopt, itldau, irshift, jwsrel, zrel, lcore, ncore, ipan, ircut, jend, icleb, atom, cls, nacls, loflm, ezoa, kaoez, iqat, icpa, noq, kmesh, nshell, nsh1, nsh2, ijtabcalc, ijtabcalc_i, ijtabsym, ijtabsh, ish, jsh, iqcalc, icheck, atomimp, refpot, irrel, nrrel, ifunm1, ititle, lmsp1, ntcell, ixipol, irns, ifunm, llmsp, lmsp, imt, irc, irmin, irws, nfu, hostimp, ilm_map, imaxsh, npan_log, npan_eq, npan_log_at, npan_eq_at, npan_tot, ipan_intervall, symunitary, vacflag, txc, rclsimp, krel, lambda_xc)

Author: Who wrote this subroutine
License
Category: initialization, communication, KKRhost

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Arguments

Type	Intent	Attributes		Name
type(type_params),	intent(inout)		::	t_params
integer,	intent(in)		::	iemxd	Dimension for energy-dependent arrays
integer,	intent(in)		::	lmmaxd	(KREL+KORBIT+1)(LMAX+1)^2
integer,	intent(in)		::	naez	Number of atoms in unit cell
integer,	intent(in)		::	nembd1	NEMB+1
integer,	intent(in)		::	nspindd	NSPIND-KORBIT
integer,	intent(in)		::	irmind	IRM-IRNSD
integer,	intent(in)		::	irm	Maximum number of radial points
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(in)		::	natyp	Number of kinds of atoms in unit cell
integer,	intent(in)		::	nr	Number of real space vectors rr
integer,	intent(in)		::	nembd2
integer,	intent(in)		::	nref	Number of diff. ref. potentials
integer,	intent(in)		::	ncleb	Number of Clebsch-Gordon coefficients
integer,	intent(in)		::	nclsd	Maximum number of different TB-clusters
integer,	intent(in)		::	naclsd	Maximum number of atoms in a TB-cluster
integer,	intent(in)		::	nsheld	Number of blocks of the GF matrix that need to be calculated (NATYPD + off-diagonals in case of impurity)
integer,	intent(in)		::	ngshd	Shape functions parameters in non-spherical part
integer,	intent(in)		::	nfund	Shape functions parameters in non-spherical part
integer,	intent(in)		::	irid	Shape functions parameters in non-spherical part
integer,	intent(in)		::	ncelld	Number of cells (shapes) in non-spherical part
integer,	intent(in)		::	mmaxd	2*LMAX+1
integer,	intent(in)		::	lm2d	(2LMAX+1)*2
integer,	intent(in)		::	lmxspd	(2LPOT+1)*2
integer,	intent(in)		::	lmaxd1
integer,	intent(in)		::	nspind	KREL+(1-KREL)*(NSPIN+1)
integer,	intent(in)		::	ntotd
integer,	intent(in)		::	ncheb	Number of Chebychev pannels for the new solver
integer,	intent(in)		::	ipand	Number of panels in non-spherical part
integer,	intent(in)		::	lmax	Maximum l component in wave function expansion
integer,	intent(in)		::	nofgij	number of GF pairs IJ to be calculated as determined from IJTABCALC<>0
integer,	intent(in)		::	naezdpd
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
complex(kind=dp),	intent(in),	dimension (iemxd)	::	ez
complex(kind=dp),	intent(in),	dimension (iemxd)	::	wez
complex(kind=dp),	intent(in),	dimension (lmmaxd, lmmaxd, naez)	::	drotq	Rotation matrices to change between LOCAL/GLOBAL frame of reference for magnetisation!> Oz or noncollinearity
complex(kind=dp),	intent(in),	dimension (lmmaxd, lmmaxd, nsymaxd)	::	dsymll
complex(kind=dp),	intent(in),	dimension (lmmaxd, lmmaxd, nembd1, nspindd, iemxd)	::	lefttinvll
complex(kind=dp),	intent(in),	dimension (lmmaxd, lmmaxd, nembd1, nspindd, iemxd)	::	righttinvll
complex(kind=dp),	intent(in),	dimension (lmmaxd, lmmaxd)	::	crel	Non-relat. CMPLX. spher. harm. > (kappa,mue) (kappa,mue) > non-relat. CMPLX. spher. harm.
complex(kind=dp),	intent(in),	dimension (lmmaxd, lmmaxd)	::	rc	NREL REAL spher. harm. > CMPLX. spher. harm. NREL CMPLX. spher. harm. > REAL spher. harm.
complex(kind=dp),	intent(in),	dimension (lmmaxd, lmmaxd)	::	rrel	Non-relat. REAL spher. harm. > (kappa,mue) (kappa,mue) > non-relat. REAL spher. harm.
complex(kind=dp),	intent(in),	dimension (2, 2, lmmaxd)	::	srrel
complex(kind=dp),	intent(in),	dimension (irm, natyp)	::	phildau
real(kind=dp),	intent(in),	dimension (irmind:irm, lmpot, nspotd)	::	vins	Non-spherical part of the potential
real(kind=dp),	intent(in),	dimension (irm, npotd)	::	visp	Spherical part of the potential
real(kind=dp),	intent(in),	dimension (2)	::	vbc	Potential constants
real(kind=dp),	intent(inout),	dimension (irm*krel+(1-krel), natyp)	::	vtrel	potential (spherical part)
real(kind=dp),	intent(inout),	dimension (irm*krel+(1-krel), natyp)	::	btrel	magnetic field
real(kind=dp),	intent(in),	dimension (natyp)	::	socscale	Spin-orbit scaling
real(kind=dp),	intent(in),	dimension (irm*krel+(1-krel), natyp)	::	drdirel
real(kind=dp),	intent(in),	dimension (irm*krel+(1-krel), natyp)	::	r2drdirel
real(kind=dp),	intent(inout),	dimension (irm*krel+(1-krel), natyp)	::	rmrel	radial mesh
real(kind=dp),	intent(in),	dimension (lmpot, nembd1)	::	cmomhost	Charge moments of each atom of the (left/right) host
real(kind=dp),	intent(in),	dimension (20, npotd)	::	ecore	Core energies
real(kind=dp),	intent(in),	dimension (naez)	::	qmtet	$\theta$ angle of the agnetization with respect to the z-axis
real(kind=dp),	intent(in),	dimension (naez)	::	qmphi	$\phi$ angle of the agnetization with respect to the z-axis
real(kind=dp),	intent(in),	dimension (naez, 3)	::	qmphitab
real(kind=dp),	intent(in),	dimension (naez, 3)	::	qmtettab
real(kind=dp),	intent(in),	dimension (naez, 3)	::	qmgamtab
real(kind=dp),	intent(in),	dimension (natyp)	::	zat	Nuclear charge
real(kind=dp),	intent(in),	dimension (irm, natyp)	::	r	Radial mesh ( in units a Bohr)
real(kind=dp),	intent(in),	dimension (irm, natyp)	::	drdi	Derivative dr/di
real(kind=dp),	intent(in),	dimension (nref)	::	rmtref	Muffin-tin radius of reference system
real(kind=dp),	intent(in),	dimension (nref)	::	vref
real(kind=dp),	intent(in),	dimension (ncleb, 2)	::	cleb	GAUNT coefficients (GAUNT)
real(kind=dp),	intent(in),	dimension (3, naclsd, nclsd)	::	rcls	Real space position of atom in cluster
real(kind=dp),	intent(inout),	dimension (krellmax+1, krelnatyp+(1-krel))	::	socscl
real(kind=dp),	intent(inout),	dimension (krellmax+1, krelnatyp+(1-krel))	::	cscl	Speed of light scaling
real(kind=dp),	intent(in),	dimension (3, nembd2)	::	rbasis	Position of atoms in the unit cell in units of bravais vectors
real(kind=dp),	intent(in),	dimension (3, 0:nr)	::	rr	Set of real space vectors (in a.u.)
real(kind=dp),	intent(in),	dimension (natyp)	::	conc	Concentration of a given atom
real(kind=dp),	intent(in),	dimension (48, 3, nsheld)	::	rrot
real(kind=dp),	intent(in),	dimension (3, nsheld)	::	ratom
real(kind=dp),	intent(in),	dimension (natyp)	::	a	Constants for exponential R mesh
real(kind=dp),	intent(in),	dimension (natyp)	::	b	Constants for exponential R mesh
real(kind=dp),	intent(in),	dimension (irid, nfund, ncelld)	::	thetas	shape function THETA=0 outer space THETA =1 inside WS cell in spherical harmonics expansion
real(kind=dp),	intent(in),	dimension (natyp)	::	rmt	Muffin-tin radius of true system
real(kind=dp),	intent(in),	dimension (natyp)	::	rmtnew	Adapted muffin-tin radius
real(kind=dp),	intent(in),	dimension (natyp)	::	rws	Wigner Seitz radius
real(kind=dp),	intent(in),	dimension (ngshd)	::	gsh
real(kind=dp),	intent(in),	dimension (natyp)	::	erefldau	the energies of the projector's wave functions (REAL)
real(kind=dp),	intent(in),	dimension (natyp)	::	ueff	input U parameter for each atom
real(kind=dp),	intent(in),	dimension (natyp)	::	jeff	input J parameter for each atom
real(kind=dp),	intent(in),	dimension (mmaxd, mmaxd, mmaxd, mmaxd, natyp)	::	uldau	calculated Coulomb matrix elements (EREFLDAU)
real(kind=dp),	intent(in),	dimension (mmaxd, mmaxd, nspind, natyp)	::	wldau	potential matrix
real(kind=dp),	intent(in),	dimension (0:ntotd, natyp)	::	rpan_intervall
real(kind=dp),	intent(in),	dimension (ntotd*(ncheb+1), natyp)	::	rnew
real(kind=dp),	intent(in),	dimension (ntotd*(ncheb+1), nfund, ncelld)	::	thetasnew
integer,	intent(in),	dimension (natyp)	::	lopt	angular momentum QNUM for the atoms on which LDA+U should be applied (-1 to switch it OFF)
integer,	intent(in),	dimension (natyp)	::	itldau	integer pointer connecting the NTLDAU atoms to heir corresponding index in the unit cell
integer,	intent(in),	dimension (natyp)	::	irshift
integer,	intent(in),	dimension (natyp)	::	jwsrel	index of the WS radius
integer,	intent(in),	dimension (natyp)	::	zrel	atomic number (cast integer)
integer,	intent(in),	dimension (20, npotd)	::	lcore	Angular momentum of core states
integer,	intent(in),	dimension (npotd)	::	ncore	Number of core states
integer,	intent(in),	dimension (natyp)	::	ipan	Number of panels in non-MT-region
integer,	intent(in),	dimension (0:ipand, natyp)	::	ircut	R points of panel borders
integer,	intent(in),	dimension (lmpot, 0:lmax, 0:lmax)	::	jend	Pointer array for icleb()
integer,	intent(in),	dimension (ncleb, 4)	::	icleb	Pointer array
integer,	intent(in),	dimension (naclsd, nembd2)	::	atom	Atom at site in cluster
integer,	intent(in),	dimension (nembd2)	::	cls	Cluster around atomic sites
integer,	intent(in),	dimension (nclsd)	::	nacls	Number of atoms in cluster
integer,	intent(in),	dimension (lm2d)	::	loflm	l of lm=(l,m) (GAUNT)
integer,	intent(in),	dimension (naclsd, nembd2)	::	ezoa	EZ of atom at site in cluster
integer,	intent(in),	dimension (natyp, nembd2)	::	kaoez	Kind of atom at site in elem. cell
integer,	intent(in),	dimension (natyp)	::	iqat	The site on which an atom is located on a given site
integer,	intent(in),	dimension (naez)	::	icpa	ICPA = 0/1 site-dependent CPA flag
integer,	intent(in),	dimension (naez)	::	noq	Number of diff. atom types located
integer,	intent(in),	dimension (iemxd)	::	kmesh
integer,	intent(in),	dimension (0:nsheld)	::	nshell	Index of atoms/pairs per shell (ij-pairs); nshell(0) = number of shells
integer,	intent(in),	dimension (nsheld)	::	nsh1	Corresponding index of the sites I/J in (NSH1/2) in the unit cell in a shell
integer,	intent(in),	dimension (nsheld)	::	nsh2	Corresponding index of the sites I/J in (NSH1/2) in the unit cell in a shell
integer,	intent(in),	dimension (nofgij)	::	ijtabcalc	Linear pointer, specifying whether the block (i,j) has to be calculated needs set up for ICC=-1, not used for ICC=1
integer,	intent(in),	dimension (nofgij)	::	ijtabcalc_i
integer,	intent(in),	dimension (nofgij)	::	ijtabsym	Linear pointer, assigns pair (i,j) to the rotation bringing GS into Gij
integer,	intent(in),	dimension (nofgij)	::	ijtabsh	Linear pointer, assigns pair (i,j) to a shell in the array GS(,,*,NSHELD)
integer,	intent(in),	dimension (nsheld, 2*nsymaxd)	::	ish
integer,	intent(in),	dimension (nsheld, 2*nsymaxd)	::	jsh
integer,	intent(in),	dimension (naez)	::	iqcalc
integer,	intent(in),	dimension (naezdpd, naezdpd)	::	icheck
integer,	intent(in),	dimension (natomimpd)	::	atomimp
integer,	intent(in),	dimension (nembd2)	::	refpot	Ref. pot. card at position
integer,	intent(in),	dimension (2, 2, lmmaxd)	::	irrel
integer,	intent(in),	dimension (2, lmmaxd)	::	nrrel
integer,	intent(in),	dimension (lmxspd, natyp)	::	ifunm1
integer,	intent(in),	dimension (20, npotd)	::	ititle
integer,	intent(in),	dimension (lmxspd, natyp)	::	lmsp1
integer,	intent(in),	dimension (natyp)	::	ntcell	Index for WS cell
integer,	intent(in),	dimension (natyp)	::	ixipol	Constraint of spin pol.
integer,	intent(in),	dimension (natyp)	::	irns	Position of atoms in the unit cell in units of bravais vectors
integer,	intent(in),	dimension (natyp, lmxspd)	::	ifunm
integer,	intent(in),	dimension (natyp, nfund)	::	llmsp	lm=(l,m) of 'nfund'th nonvanishing component of non-spherical pot.
integer,	intent(in),	dimension (natyp, lmxspd)	::	lmsp	0,1 : non/-vanishing lm=(l,m) component of non-spherical potential
integer,	intent(in),	dimension (natyp)	::	imt	R point at MT radius
integer,	intent(in),	dimension (natyp)	::	irc	R point for potential cutting
integer,	intent(in),	dimension (natyp)	::	irmin	Max R for spherical treatment
integer,	intent(in),	dimension (natyp)	::	irws	R point at WS radius
integer,	intent(in),	dimension (natyp)	::	nfu
integer,	intent(in),	dimension (0:natyp)	::	hostimp
integer,	intent(in),	dimension (ngshd, 3)	::	ilm_map
integer,	intent(in),	dimension (0:lmpot)	::	imaxsh
integer,	intent(in)		::	npan_log
integer,	intent(in)		::	npan_eq
integer,	intent(in),	dimension (natyp)	::	npan_log_at
integer,	intent(in),	dimension (natyp)	::	npan_eq_at
integer,	intent(in),	dimension (natyp)	::	npan_tot
integer,	intent(in),	dimension (0:ntotd, natyp)	::	ipan_intervall
logical,	intent(in),	dimension (nsymaxd)	::	symunitary	unitary/antiunitary symmetry flag
logical,	intent(in),	dimension (2)	::	vacflag
character(len=124),	intent(in),	dimension (6)	::	txc
real(kind=dp),	intent(in),	dimension (3, natomimpd)	::	rclsimp
integer,	intent(in)		::	krel
real(kind=dp),	intent(in),	dimension (natyp)	::	lambda_xc	Scale magnetic moment (0! Lambda_XC! 1, 0=zero moment, 1= full moment)

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)

Author: Philipp Ruessmann
License
Category: communication, KKRhost

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m a i n 1 a

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

public subroutine get_params_1b(t_params, natypd, naezd, natyp, naclsd, ielast, npol, nclsd, nrefd, nref, nembd, naez, nsra, ins, nspin, lmax, ncls, lly, krel, atom, cls, nacls, refpot, ez, itmpdir, iltmp, alat, rcls, iemxd, rmtref, vref, tmpdir, nsheld, nprincd, kpoibz, atomimp, natomimpd, icc, igf, nlbasis, nrbasis, ncpa, icpa, itcpamax, cpatol, nrd, ideci, rbasis, rr, ezoa, nshell, kmrot, kaoez, ish, jsh, nsh1, nsh2, noq, iqat, nofgij, natomimp, conc, kmesh, maxmesh, nsymat, nqcalc, ratom, rrot, drotq, ijtabcalc, ijtabcalc_i, ijtabsym, ijtabsh, iqcalc, dsymll, invmod, icheck, symunitary, rc, crel, rrel, srrel, nrrel, irrel, lefttinvll, righttinvll, vacflag, nofks, volbz, bzkp, volcub, wez, nembd1, lmmaxd, nspindd, maxmshd, rclsimp)

Author: Philipp Ruessmann
License
Category: communication, KKRhost

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c o n t r o l

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s p e c i f i c a l l y

f o r

m a i n 1 b

Arguments

Type	Intent	Attributes		Name
type(type_params),	intent(in)		::	t_params
integer,	intent(in)		::	natypd
integer,	intent(in)		::	naezd
integer,	intent(out)		::	natyp
integer,	intent(in)		::	naclsd
integer,	intent(inout)		::	ielast
integer,	intent(inout)		::	npol
integer,	intent(in)		::	nclsd
integer,	intent(in)		::	nrefd
integer,	intent(out)		::	nref
integer,	intent(in)		::	nembd
integer,	intent(out)		::	naez
integer,	intent(inout)		::	nsra
integer,	intent(inout)		::	ins
integer,	intent(inout)		::	nspin
integer,	intent(inout)		::	lmax
integer,	intent(inout)		::	ncls
integer,	intent(inout)		::	lly
integer,	intent(in)		::	krel
integer,	intent(inout),	dimension (naclsd, naezd+nembd)	::	atom
integer,	intent(inout),	dimension (naezd+nembd)	::	cls
integer,	intent(inout),	dimension (nclsd)	::	nacls
integer,	intent(inout),	dimension (naezd+nembd)	::	refpot
complex(kind=dp),	intent(inout),	dimension (iemxd)	::	ez
integer,	intent(inout)		::	itmpdir
integer,	intent(inout)		::	iltmp
real(kind=dp),	intent(inout)		::	alat
real(kind=dp),	intent(inout),	dimension (3, naclsd, nclsd)	::	rcls
integer,	intent(in)		::	iemxd
real(kind=dp),	intent(inout),	dimension (nrefd)	::	rmtref
real(kind=dp),	intent(inout),	dimension (nrefd)	::	vref
character(len=80),	intent(inout)		::	tmpdir
integer,	intent(in)		::	nsheld
integer,	intent(in)		::	nprincd
integer,	intent(in)		::	kpoibz
integer,	intent(inout),	dimension (natomimpd)	::	atomimp
integer,	intent(in)		::	natomimpd
integer,	intent(inout)		::	icc
integer,	intent(inout)		::	igf
integer,	intent(inout)		::	nlbasis
integer,	intent(inout)		::	nrbasis
integer,	intent(inout)		::	ncpa
integer,	intent(inout),	dimension (naezd)	::	icpa
integer,	intent(inout)		::	itcpamax
real(kind=dp),	intent(inout)		::	cpatol
integer,	intent(in)		::	nrd
integer,	intent(inout)		::	ideci
real(kind=dp),	intent(inout),	dimension (3, naezd+nembd)	::	rbasis
real(kind=dp),	intent(inout),	dimension (3, 0:nrd)	::	rr
integer,	intent(inout),	dimension (naclsd, naezd+nembd)	::	ezoa
integer,	intent(inout),	dimension (0:nsheld)	::	nshell
integer,	intent(inout)		::	kmrot
integer,	intent(inout),	dimension (natypd, naezd+nembd)	::	kaoez
integer,	intent(inout),	dimension (nsheld, 2*nsymaxd)	::	ish
integer,	intent(inout),	dimension (nsheld, 2*nsymaxd)	::	jsh
integer,	intent(inout),	dimension (nsheld)	::	nsh1
integer,	intent(inout),	dimension (nsheld)	::	nsh2
integer,	intent(inout),	dimension (naezd)	::	noq
integer,	intent(inout),	dimension (natypd)	::	iqat
integer,	intent(inout)		::	nofgij
integer,	intent(inout)		::	natomimp
real(kind=dp),	intent(inout),	dimension (natypd)	::	conc
integer,	intent(inout),	dimension (iemxd)	::	kmesh
integer,	intent(inout)		::	maxmesh
integer,	intent(inout)		::	nsymat
integer,	intent(inout)		::	nqcalc
real(kind=dp),	intent(inout),	dimension (3, nsheld)	::	ratom
real(kind=dp),	intent(inout),	dimension (48, 3, nsheld)	::	rrot
complex(kind=dp),	intent(inout),	dimension (lmmaxd, lmmaxd, naezd)	::	drotq
integer,	intent(inout),	dimension (nofgij)	::	ijtabcalc
integer,	intent(inout),	dimension (nofgij)	::	ijtabcalc_i
integer,	intent(inout),	dimension (nofgij)	::	ijtabsym
integer,	intent(inout),	dimension (nofgij)	::	ijtabsh
integer,	intent(inout),	dimension (naezd)	::	iqcalc
complex(kind=dp),	intent(inout),	dimension (lmmaxd, lmmaxd, nsymaxd)	::	dsymll
integer,	intent(inout)		::	invmod
integer,	intent(inout),	dimension (naezd/nprincd, naezd/nprincd)	::	icheck
logical,	intent(inout),	dimension (nsymaxd)	::	symunitary
complex(kind=dp),	intent(inout),	dimension (lmmaxd, lmmaxd)	::	rc
complex(kind=dp),	intent(inout),	dimension (lmmaxd, lmmaxd)	::	crel
complex(kind=dp),	intent(inout),	dimension (lmmaxd, lmmaxd)	::	rrel
complex(kind=dp),	intent(inout),	dimension (2, 2, lmmaxd)	::	srrel
integer,	intent(inout),	dimension (2, lmmaxd)	::	nrrel
integer,	intent(inout),	dimension (2, 2, lmmaxd)	::	irrel
complex(kind=dp),	intent(inout),	dimension (lmmaxd, lmmaxd, nembd1, nspindd, iemxd)	::	lefttinvll
complex(kind=dp),	intent(inout),	dimension (lmmaxd, lmmaxd, nembd1, nspindd, iemxd)	::	righttinvll
logical,	intent(inout),	dimension (2)	::	vacflag
integer,	intent(inout),	dimension (maxmshd)	::	nofks
real(kind=dp),	intent(inout),	dimension (maxmshd)	::	volbz
real(kind=dp),	intent(inout),	dimension (3, kpoibz, maxmshd)	::	bzkp
real(kind=dp),	intent(inout),	dimension (kpoibz, maxmshd)	::	volcub
complex(kind=dp),	intent(inout),	dimension (iemxd)	::	wez
integer,	intent(in)		::	nembd1
integer,	intent(in)		::	lmmaxd
integer,	intent(in)		::	nspindd
integer,	intent(in)		::	maxmshd
real(kind=dp),	intent(inout),	dimension (3, natomimpd)	::	rclsimp

public subroutine get_params_1c(t_params, krel, naezd, natypd, ncleb, lm2d, ncheb, ipand, lmpotd, lmaxd, lmxspd, nfund, npotd, ntotd, mmaxd, iemxd, irmd, nsra, ins, nspin, nacls1, icst, kmrot, iqat, idoldau, irws, ipan, ircut, iend, icleb, loflm, jend, ifunm1, lmsp1, nfu, llmsp, lcore, ncore, ntcell, irmin, ititle, intervx, intervy, intervz, lly, itmpdir, iltmp, npan_eq, ipan_intervall, npan_log, npan_tot, ntldau, lopt, itldau, ielast, iesemicore, npol, irshift, jwsrel, zrel, itrunldau, qmtet, qmphi, conc, alat, zat, drdi, rmesh, a, b, cleb, thetas, socscale, rpan_intervall, cscl, rnew, socscl, thetasnew, efermi, erefldau, ueff, jeff, emin, emax, tk, vins, visp, ecore, drdirel, r2drdirel, rmrel, vtrel, btrel, wldau, uldau, ez, wez, phildau, tmpdir, solver, nspind, nspotd, irmind, lmaxd1, ncelld, irid, r_log, naez, natyp, lmax)

Author: Philipp Ruessmann
License
Category: communication, KKRhost

S e t

t h e

v a l u e s

o f

t h e

l o c a l

v a r i a b l e s

a c c o r d i n g

t o

t h e

s t o r e d

t _ p a r a m s

s o

t h a t

t h e y

c a n

b e

p a s s e d

b e t w e e n

d i f f e r e n t

c o n t r o l

m o d u l e s ,

s p e c i f i c a l l y

f o r

m a i n 1 c

Arguments

Type	Intent	Attributes		Name
type(type_params),	intent(in)		::	t_params
integer,	intent(in)		::	krel
integer,	intent(in)		::	naezd
integer,	intent(in)		::	natypd
integer,	intent(in)		::	ncleb
integer,	intent(in)		::	lm2d
integer,	intent(inout)		::	ncheb
integer,	intent(in)		::	ipand
integer,	intent(in)		::	lmpotd
integer,	intent(in)		::	lmaxd
integer,	intent(in)		::	lmxspd
integer,	intent(in)		::	nfund
integer,	intent(in)		::	npotd
integer,	intent(in)		::	ntotd
integer,	intent(in)		::	mmaxd
integer,	intent(in)		::	iemxd
integer,	intent(in)		::	irmd
integer,	intent(inout)		::	nsra
integer,	intent(inout)		::	ins
integer,	intent(inout)		::	nspin
integer,	intent(inout)		::	nacls1
integer,	intent(inout)		::	icst
integer,	intent(inout)		::	kmrot
integer,	intent(inout),	dimension (natypd)	::	iqat
integer,	intent(inout)		::	idoldau
integer,	intent(inout),	dimension (natypd)	::	irws
integer,	intent(inout),	dimension (natypd)	::	ipan
integer,	intent(inout),	dimension (0:ipand, natypd)	::	ircut
integer,	intent(inout)		::	iend
integer,	intent(inout),	dimension (ncleb, 4)	::	icleb
integer,	intent(inout),	dimension (lm2d)	::	loflm
integer,	intent(inout),	dimension (lmpotd, 0:lmaxd, 0:lmaxd)	::	jend
integer,	intent(inout),	dimension (lmxspd, natypd)	::	ifunm1
integer,	intent(inout),	dimension (lmxspd, natypd)	::	lmsp1
integer,	intent(inout),	dimension (natypd)	::	nfu
integer,	intent(inout),	dimension (natypd, nfund)	::	llmsp
integer,	intent(inout),	dimension (20, npotd)	::	lcore
integer,	intent(inout),	dimension (npotd)	::	ncore
integer,	intent(inout),	dimension (natypd)	::	ntcell
integer,	intent(inout),	dimension (natypd)	::	irmin
integer,	intent(inout),	dimension (20, npotd)	::	ititle
integer,	intent(inout)		::	intervx
integer,	intent(inout)		::	intervy
integer,	intent(inout)		::	intervz
integer,	intent(inout)		::	lly
integer,	intent(inout)		::	itmpdir
integer,	intent(inout)		::	iltmp
integer,	intent(inout),	dimension (natypd)	::	npan_eq
integer,	intent(inout),	dimension (0:ntotd, natypd)	::	ipan_intervall
integer,	intent(inout),	dimension (natypd)	::	npan_log
integer,	intent(inout),	dimension (natypd)	::	npan_tot
integer,	intent(inout)		::	ntldau
integer,	intent(inout),	dimension (natypd)	::	lopt
integer,	intent(inout),	dimension (natypd)	::	itldau
integer,	intent(inout)		::	ielast
integer,	intent(inout)		::	iesemicore
integer,	intent(inout)		::	npol
integer,	intent(inout),	dimension (natypd)	::	irshift
integer,	intent(inout),	dimension (natypd)	::	jwsrel
integer,	intent(inout),	dimension (natypd)	::	zrel
integer,	intent(inout)		::	itrunldau
real(kind=dp),	intent(inout),	dimension (naezd)	::	qmtet
real(kind=dp),	intent(inout),	dimension (naezd)	::	qmphi
real(kind=dp),	intent(inout),	dimension (natypd)	::	conc
real(kind=dp),	intent(inout)		::	alat
real(kind=dp),	intent(inout),	dimension (natypd)	::	zat
real(kind=dp),	intent(inout),	dimension (irmd, natypd)	::	drdi
real(kind=dp),	intent(inout),	dimension (irmd, natypd)	::	rmesh
real(kind=dp),	intent(inout),	dimension (natypd)	::	a
real(kind=dp),	intent(inout),	dimension (natypd)	::	b
real(kind=dp),	intent(inout),	dimension (ncleb, 2)	::	cleb
real(kind=dp),	intent(inout),	dimension (irid, nfund, ncelld)	::	thetas
real(kind=dp),	intent(inout),	dimension (natypd)	::	socscale
real(kind=dp),	intent(inout),	dimension (0:ntotd, natypd)	::	rpan_intervall
real(kind=dp),	intent(inout),	dimension (krellmaxd+1, krelnatypd+(1-krel))	::	cscl	Speed of light scaling
real(kind=dp),	intent(inout),	dimension (ntotd*(ncheb+1), natypd)	::	rnew
real(kind=dp),	intent(inout),	dimension (krellmaxd+1, krelnatypd+(1-krel))	::	socscl
real(kind=dp),	intent(inout),	dimension (ntotd*(ncheb+1), nfund, ncelld)	::	thetasnew
real(kind=dp),	intent(inout)		::	efermi
real(kind=dp),	intent(inout),	dimension (natypd)	::	erefldau
real(kind=dp),	intent(inout),	dimension (natypd)	::	ueff
real(kind=dp),	intent(inout),	dimension (natypd)	::	jeff
real(kind=dp),	intent(inout)		::	emin
real(kind=dp),	intent(inout)		::	emax
real(kind=dp),	intent(inout)		::	tk
real(kind=dp),	intent(inout),	dimension (irmind:irmd, lmpotd, nspotd)	::	vins
real(kind=dp),	intent(inout),	dimension (irmd, npotd)	::	visp
real(kind=dp),	intent(inout),	dimension (20, npotd)	::	ecore
real(kind=dp),	intent(inout),	dimension (irmd*krel+(1-krel), natypd)	::	drdirel
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
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 (mmaxd, mmaxd, nspind, natypd)	::	wldau
real(kind=dp),	intent(inout),	dimension (mmaxd, mmaxd, mmaxd, mmaxd, natypd)	::	uldau
complex(kind=dp),	intent(inout),	dimension (iemxd)	::	ez
complex(kind=dp),	intent(inout),	dimension (iemxd)	::	wez
complex(kind=dp),	intent(inout),	dimension (irmd, natypd)	::	phildau
character(len=80),	intent(inout)		::	tmpdir
character(len=10),	intent(inout)		::	solver
integer,	intent(in)		::	nspind
integer,	intent(in)		::	nspotd
integer,	intent(in)		::	irmind
integer,	intent(in)		::	lmaxd1
integer,	intent(in)		::	ncelld
integer,	intent(in)		::	irid
real(kind=dp),	intent(inout)		::	r_log
integer,	intent(out)		::	naez
integer,	intent(out)		::	natyp
integer,	intent(out)		::	lmax

public subroutine get_params_2(t_params, krel, natyp, ipand, npotd, natomimpd, lmxspd, nfund, lmpot, ncelld, irmd, nembd1, nembd, irmind, nsra, ins, nspin, ipan, ircut, lcore, ncore, lmax, ntcell, lpot, nlbasis, nrbasis, nright, nleft, natomimp, atomimp, imix, qbound, fcm, itdbry, irns, kpre, kshape, kte, kvmad, kxc, icc, ishift, ixipol, kforce, ifunm, lmsp, imt, irc, irmin, irws, llmsp, ititle, nfu, hostimp, ilm_map, imaxsh, ielast, npol, npnt1, npnt2, npnt3, itscf, scfsteps, iesemicore, kaoez, iqat, noq, lly, npolsemi, n1semi, n2semi, n3semi, zrel, jwsrel, irshift, mixing, lambda_xc, a, b, thetas, drdi, r, zat, rmt, rmtnew, rws, emin, emax, tk, alat, efold, chrgold, cmomhost, conc, gsh, ebotsemi, emusemi, tksemi, vins, visp, rmrel, drdirel, vbc, fsold, r2drdirel, ecore, ez, wez, txc, linterface, lrhosym, ngshd, naez, irid, nspotd, iemxd, special_straight_mixing)

Author: Philipp Ruessmann
License
Category: communication, KKRhost

S e t

t h e

v a l u e s

o f

t h e

l o c a l

v a r i a b l e s

a c c o r d i n g

t o

t h e

s t o r e d

t _ p a r a m s

s o

t h a t

t h e y

c a n

b e

p a s s e d

b e t w e e n

d i f f e r e n t

c o n t r o l

m o d u l e s ,

s p e c i f i c a l l y

f o r

m a i n 2

Arguments

Type	Intent	Attributes		Name
type(type_params),	intent(in)		::	t_params
integer,	intent(in)		::	krel
integer,	intent(inout)		::	natyp
integer,	intent(in)		::	ipand
integer,	intent(in)		::	npotd
integer,	intent(in)		::	natomimpd
integer,	intent(in)		::	lmxspd
integer,	intent(in)		::	nfund
integer,	intent(inout)		::	lmpot
integer,	intent(in)		::	ncelld
integer,	intent(in)		::	irmd
integer,	intent(in)		::	nembd1
integer,	intent(in)		::	nembd
integer,	intent(in)		::	irmind
integer,	intent(inout)		::	nsra
integer,	intent(inout)		::	ins
integer,	intent(inout)		::	nspin
integer,	intent(inout),	dimension (natyp)	::	ipan
integer,	intent(inout),	dimension (0:ipand, natyp)	::	ircut
integer,	intent(inout),	dimension (20, npotd)	::	lcore
integer,	intent(inout),	dimension (npotd)	::	ncore
integer,	intent(inout)		::	lmax
integer,	intent(inout),	dimension (natyp)	::	ntcell
integer,	intent(inout)		::	lpot
integer,	intent(inout)		::	nlbasis
integer,	intent(inout)		::	nrbasis
integer,	intent(inout)		::	nright
integer,	intent(inout)		::	nleft
integer,	intent(inout)		::	natomimp
integer,	intent(inout),	dimension (natomimpd)	::	atomimp
integer,	intent(inout)		::	imix
real(kind=dp),	intent(inout)		::	qbound
real(kind=dp),	intent(inout)		::	fcm
integer,	intent(inout)		::	itdbry
integer,	intent(inout),	dimension (natyp)	::	irns
integer,	intent(inout)		::	kpre
integer,	intent(inout)		::	kshape
integer,	intent(inout)		::	kte
integer,	intent(inout)		::	kvmad
integer,	intent(inout)		::	kxc
integer,	intent(inout)		::	icc
integer,	intent(inout)		::	ishift
integer,	intent(inout),	dimension (natyp)	::	ixipol
integer,	intent(inout)		::	kforce
integer,	intent(inout),	dimension (natyp, lmxspd)	::	ifunm
integer,	intent(inout),	dimension (natyp, lmxspd)	::	lmsp
integer,	intent(inout),	dimension (natyp)	::	imt
integer,	intent(inout),	dimension (natyp)	::	irc
integer,	intent(inout),	dimension (natyp)	::	irmin
integer,	intent(inout),	dimension (natyp)	::	irws
integer,	intent(inout),	dimension (natyp, nfund)	::	llmsp
integer,	intent(inout),	dimension (20, npotd)	::	ititle
integer,	intent(inout),	dimension (natyp)	::	nfu
integer,	intent(inout),	dimension (0:natyp)	::	hostimp
integer,	intent(inout),	dimension (ngshd, 3)	::	ilm_map
integer,	intent(inout),	dimension (0:lmpot)	::	imaxsh
integer,	intent(inout)		::	ielast
integer,	intent(inout)		::	npol
integer,	intent(inout)		::	npnt1
integer,	intent(inout)		::	npnt2
integer,	intent(inout)		::	npnt3
integer,	intent(inout)		::	itscf
integer,	intent(inout)		::	scfsteps
integer,	intent(inout)		::	iesemicore
integer,	intent(inout),	dimension (natyp, naez+nembd)	::	kaoez
integer,	intent(inout),	dimension (natyp)	::	iqat
integer,	intent(inout),	dimension (naez)	::	noq
integer,	intent(inout)		::	lly
integer,	intent(inout)		::	npolsemi
integer,	intent(inout)		::	n1semi
integer,	intent(inout)		::	n2semi
integer,	intent(inout)		::	n3semi
integer,	intent(inout),	dimension (natyp)	::	zrel
integer,	intent(inout),	dimension (natyp)	::	jwsrel
integer,	intent(inout),	dimension (natyp)	::	irshift
real(kind=dp),	intent(inout)		::	mixing
real(kind=dp),	intent(inout),	dimension (natyp)	::	lambda_xc
real(kind=dp),	intent(inout),	dimension (natyp)	::	a
real(kind=dp),	intent(inout),	dimension (natyp)	::	b
real(kind=dp),	intent(inout),	dimension (irid, nfund, ncelld)	::	thetas
real(kind=dp),	intent(inout),	dimension (irmd, natyp)	::	drdi
real(kind=dp),	intent(inout),	dimension (irmd, natyp)	::	r
real(kind=dp),	intent(inout),	dimension (natyp)	::	zat
real(kind=dp),	intent(inout),	dimension (natyp)	::	rmt
real(kind=dp),	intent(inout),	dimension (natyp)	::	rmtnew
real(kind=dp),	intent(inout),	dimension (natyp)	::	rws
real(kind=dp),	intent(inout)		::	emin
real(kind=dp),	intent(inout)		::	emax
real(kind=dp),	intent(inout)		::	tk
real(kind=dp),	intent(inout)		::	alat
real(kind=dp),	intent(inout)		::	efold
real(kind=dp),	intent(inout)		::	chrgold
real(kind=dp),	intent(inout),	dimension (lmpot, nembd1)	::	cmomhost
real(kind=dp),	intent(inout),	dimension (natyp)	::	conc
real(kind=dp),	intent(inout),	dimension (ngshd)	::	gsh
real(kind=dp),	intent(inout)		::	ebotsemi
real(kind=dp),	intent(inout)		::	emusemi
real(kind=dp),	intent(inout)		::	tksemi
real(kind=dp),	intent(inout),	dimension (irmind:irmd, lmpot, nspotd)	::	vins
real(kind=dp),	intent(inout),	dimension (irmd, npotd)	::	visp
real(kind=dp),	intent(inout),	dimension (irmd*krel+(1-krel), natyp)	::	rmrel
real(kind=dp),	intent(inout),	dimension (irmd*krel+(1-krel), natyp)	::	drdirel
real(kind=dp),	intent(inout),	dimension (2)	::	vbc
real(kind=dp),	intent(inout)		::	fsold
real(kind=dp),	intent(inout),	dimension (irmd*krel+(1-krel), natyp)	::	r2drdirel
real(kind=dp),	intent(inout),	dimension (20, npotd)	::	ecore
complex(kind=dp),	intent(inout),	dimension (iemxd)	::	ez
complex(kind=dp),	intent(inout),	dimension (iemxd)	::	wez
character(len=124),	intent(inout),	dimension (6)	::	txc
logical,	intent(inout)		::	linterface
logical,	intent(inout)		::	lrhosym
integer,	intent(in)		::	ngshd
integer,	intent(inout)		::	naez
integer,	intent(in)		::	irid
integer,	intent(in)		::	nspotd
integer,	intent(in)		::	iemxd
integer,	intent(inout)		::	special_straight_mixing

public subroutine save_emesh(ielast, ez, wez, emin, emax, iesemicore, fsemicore, npol, tk, npnt1, npnt2, npnt3, ebotsemi, emusemi, tksemi, npolsemi, n1semi, n2semi, n3semi, iemxd, t_params)

Author: Philipp Ruessmann
License
Category: communication, KKRhost

S t o r e

t h e

v a l u e s

o f

t h e

l o c a l

v a r i a b l e s

r e l a t e d

t o

t h e

e n e r g y

m e s h ,

i n

t h e

t _ p a r a m s

d a t a

t y p e s

Arguments

Type	Intent	Attributes		Name
integer,	intent(in)		::	ielast
complex(kind=dp),	intent(in),	dimension (iemxd)	::	ez
complex(kind=dp),	intent(in),	dimension (iemxd)	::	wez
real(kind=dp),	intent(in)		::	emin
real(kind=dp),	intent(in)		::	emax
integer,	intent(in)		::	iesemicore
real(kind=dp),	intent(in)		::	fsemicore
integer,	intent(in)		::	npol
real(kind=dp),	intent(in)		::	tk
integer,	intent(in)		::	npnt1
integer,	intent(in)		::	npnt2
integer,	intent(in)		::	npnt3
real(kind=dp),	intent(in)		::	ebotsemi
real(kind=dp),	intent(in)		::	emusemi
real(kind=dp),	intent(in)		::	tksemi
integer,	intent(in)		::	npolsemi
integer,	intent(in)		::	n1semi
integer,	intent(in)		::	n2semi
integer,	intent(in)		::	n3semi
integer,	intent(in)		::	iemxd
type(type_params),	intent(inout)		::	t_params

public subroutine save_scfinfo(t_params, vins, visp, ecore, vbc, rmrel, drdirel, r2drdirel, zrel, jwsrel, irshift, vtrel, btrel, itscf, scfsteps, efold, chrgold, cmomhost, krel, irmind, irm, lmpot, nspotd, natyp, npotd, nembd1)

Author: Philipp Ruessmann
License
Category: communication, KKRhost

S t o r e

t h e

v a l u e s

o f

t h e

l o c a l

v a r i a b l e s

r e l a t e d

t o

t h e

S C F

p a r a m e t e r s

i n

t h e

t _ p a r a m s

d a t a

t y p e s

Arguments

Type	Intent	Attributes		Name
type(type_params),	intent(inout)		::	t_params
real(kind=dp),	intent(in),	dimension (irmind:irm, lmpot, nspotd)	::	vins
real(kind=dp),	intent(in),	dimension (irm, npotd)	::	visp
real(kind=dp),	intent(in),	dimension (20, npotd)	::	ecore
real(kind=dp),	intent(in),	dimension (2)	::	vbc
real(kind=dp),	intent(in),	dimension (irm*krel+(1-krel), natyp)	::	rmrel
real(kind=dp),	intent(in),	dimension (irm*krel+(1-krel), natyp)	::	drdirel
real(kind=dp),	intent(in),	dimension (irm*krel+(1-krel), natyp)	::	r2drdirel
integer,	intent(in),	dimension (natyp)	::	zrel
integer,	intent(in),	dimension (natyp)	::	jwsrel
integer,	intent(in),	dimension (natyp)	::	irshift
real(kind=dp),	intent(in),	dimension (irm*krel+(1-krel), natyp)	::	vtrel
real(kind=dp),	intent(in),	dimension (irm*krel+(1-krel), natyp)	::	btrel
integer,	intent(in)		::	itscf
integer,	intent(in)		::	scfsteps
real(kind=dp),	intent(in)		::	efold
real(kind=dp),	intent(in)		::	chrgold
real(kind=dp),	intent(in),	dimension (lmpot, nembd1)	::	cmomhost
integer,	intent(in)		::	krel
integer,	intent(in)		::	irmind
integer,	intent(in)		::	irm
integer,	intent(in)		::	lmpot
integer,	intent(in)		::	nspotd
integer,	intent(in)		::	natyp
integer,	intent(in)		::	npotd
integer,	intent(in)		::	nembd1

public subroutine save_density(t_params, rho2ns, r2nef, rhoc, denef, denefat, espv, ecore, idoldau, lopt, eu, edc, chrgsemicore, rhoorb, ecorerel, nkcore, kapcore, krel, natyp, npotd, irm, lmpot, lmaxd1)

Author: Philipp Ruessmann
License
Category: communication, physical-observables, KKRhost

S t o r e

t h e

v a l u e s

o f

t h e

l o c a l

v a r i a b l e s

r e l a t e d

t o

t h e

e l e c t r o n i c

d e n s i t y

i n

t h e

t _ p a r a m s

d a t a

t y p e s

Arguments

Type	Intent	Attributes		Name
type(type_params),	intent(inout)		::	t_params
real(kind=dp),	intent(in)		::	rho2ns(irm,lmpot,natyp,2)
real(kind=dp),	intent(in)		::	r2nef(irm,lmpot,natyp,2)
real(kind=dp),	intent(in)		::	rhoc(irm,npotd)
real(kind=dp),	intent(in)		::	denef
real(kind=dp),	intent(in)		::	denefat(natyp)
real(kind=dp),	intent(in)		::	espv(0:lmaxd1,npotd)
real(kind=dp),	intent(in)		::	ecore(20,npotd)
integer,	intent(in)		::	idoldau
integer,	intent(in),	dimension (natyp)	::	lopt
real(kind=dp),	intent(in)		::	eu(natyp)
real(kind=dp),	intent(in)		::	edc(natyp)
real(kind=dp),	intent(in)		::	chrgsemicore
real(kind=dp),	intent(in)		::	rhoorb(irm*krel+(1-krel),natyp)
real(kind=dp),	intent(in)		::	ecorerel(krel*20+(1-krel),npotd)
integer,	intent(in),	dimension (20, natyp)	::	nkcore
integer,	intent(in),	dimension (20, npotd)	::	kapcore
integer,	intent(in)		::	krel
integer,	intent(in)		::	natyp
integer,	intent(in)		::	npotd
integer,	intent(in)		::	irm
integer,	intent(in)		::	lmpot
integer,	intent(in)		::	lmaxd1

public subroutine read_density(t_params, rho2ns, r2nef, rhoc, denef, denefat, espv, ecore, idoldau, lopt, eu, edc, chrgsemicore, rhoorb, ecorerel, nkcore, kapcore, krel, natyp, npotd, irm, lmpot, lmaxd1)

Author: Philipp Ruessmann
License
Category: communication, physical-observables, KKRhost

S e t

t h e

v a l u e s

o f

t h e

l o c a l

v a r i a b l e s

r e l a t e d

t o

t h e

e l e c t r o n i c

d e n s i t y

i n

t h e

t _ p a r a m s

d a t a

t y p e s

Arguments

Type	Intent	Attributes		Name
type(type_params),	intent(inout)		::	t_params
real(kind=dp),	intent(out)		::	rho2ns(irm,lmpot,natyp,2)
real(kind=dp),	intent(out),	dimension (irm, lmpot, natyp, 2)	::	r2nef
real(kind=dp),	intent(out),	dimension (irm, npotd)	::	rhoc
real(kind=dp),	intent(out)		::	denef
real(kind=dp),	intent(out),	dimension (natyp)	::	denefat
real(kind=dp),	intent(out),	dimension (0:lmaxd1, npotd)	::	espv
real(kind=dp),	intent(out),	dimension (20, npotd)	::	ecore
integer,	intent(out)		::	idoldau
integer,	intent(out),	dimension (natyp)	::	lopt
real(kind=dp),	intent(out),	dimension (natyp)	::	eu
real(kind=dp),	intent(out),	dimension (natyp)	::	edc
real(kind=dp),	intent(out)		::	chrgsemicore
real(kind=dp),	intent(out),	dimension (irm*krel+(1-krel), natyp)	::	rhoorb
real(kind=dp),	intent(out),	dimension (krel*20+(1-krel), npotd)	::	ecorerel
integer,	intent(out),	dimension (20, natyp)	::	nkcore
integer,	intent(out),	dimension (20, npotd)	::	kapcore
integer,	intent(in)		::	krel
integer,	intent(in)		::	natyp
integer,	intent(in)		::	npotd
integer,	intent(in)		::	irm
integer,	intent(in)		::	lmpot
integer,	intent(in)		::	lmaxd1

public subroutine read_angles(t_params, natyp, theta, phi)

Author: Philipp Ruessmann
License
Category: input-output, dirac, KKRhost

R e a d

t h e

a n g l e s

v a r i a b l e s

a s s o c i a t e d

w i t h

t h e

a n g l e s

o f

m a g n e t i c

m o m e n t s

i n

n o n - c o l l i n e a r

c a l c u l a t i o n

Arguments

Type	Intent	Attributes		Name
type(type_params),	intent(inout)		::	t_params
integer,	intent(in)		::	natyp
real(kind=dp),	intent(out),	dimension (natyp)	::	theta
real(kind=dp),	intent(out),	dimension (natyp)	::	phi

mod_wunfiles Module

Contents

Variables

Derived Types

Subroutines

Uses

Variables

Derived Types

type, public :: type_params

Components

Subroutines

Arguments

public subroutine init_t_params(t_params)

Arguments

Arguments

Arguments

Arguments

Arguments

Arguments

Arguments

public subroutine save_emesh(ielast, ez, wez, emin, emax, iesemicore, fsemicore, npol, tk, npnt1, npnt2, npnt3, ebotsemi, emusemi, tksemi, npolsemi, n1semi, n2semi, n3semi, iemxd, t_params)

Arguments

public subroutine save_scfinfo(t_params, vins, visp, ecore, vbc, rmrel, drdirel, r2drdirel, zrel, jwsrel, irshift, vtrel, btrel, itscf, scfsteps, efold, chrgold, cmomhost, krel, irmind, irm, lmpot, nspotd, natyp, npotd, nembd1)

Arguments

public subroutine save_density(t_params, rho2ns, r2nef, rhoc, denef, denefat, espv, ecore, idoldau, lopt, eu, edc, chrgsemicore, rhoorb, ecorerel, nkcore, kapcore, krel, natyp, npotd, irm, lmpot, lmaxd1)

Arguments

public subroutine read_density(t_params, rho2ns, r2nef, rhoc, denef, denefat, espv, ecore, idoldau, lopt, eu, edc, chrgsemicore, rhoorb, ecorerel, nkcore, kapcore, krel, natyp, npotd, irm, lmpot, lmaxd1)

Arguments

public subroutine read_angles(t_params, natyp, theta, phi)

Arguments