fill_t_params_arrays Subroutine

Dimension for energy-dependent arrays

(KREL+KORBIT+1)(LMAX+1)^2

Number of atoms in unit cell

NEMB+1

NSPIND-KORBIT

IRM-IRNSD

Maximum number of radial points

(LPOT+1)**2

Number of potentials for storing non-sph. potentials

(2(KREL+KORBIT)+(1-(KREL+KORBIT))NSPIND)*NATYP)

Number of kinds of atoms in unit cell

Number of real space vectors rr

Number of diff. ref. potentials

Number of Clebsch-Gordon coefficients

Maximum number of different TB-clusters

Maximum number of atoms in a TB-cluster

Number of blocks of the GF matrix that need to be calculated (NATYPD + off-diagonals in case of impurity)

Shape functions parameters in non-spherical part

Shape functions parameters in non-spherical part

Shape functions parameters in non-spherical part

Number of cells (shapes) in non-spherical part

2*LMAX+1

(2LMAX+1)*2

(2LPOT+1)*2

KREL+(1-KREL)*(NSPIN+1)

Number of Chebychev pannels for the new solver

Number of panels in non-spherical part

Maximum l component in wave function expansion

number of GF pairs IJ to be calculated as determined from IJTABCALC<>0

Size of the cluster for impurity-calculation output of GF should be 1, if you don't do such a calculation

Rotation matrices to change between LOCAL/GLOBAL frame of reference for magnetisation!> Oz or noncollinearity

Non-relat. CMPLX. spher. harm. > (kappa,mue) (kappa,mue) > non-relat. CMPLX. spher. harm.

NREL REAL spher. harm. > CMPLX. spher. harm. NREL CMPLX. spher. harm. > REAL spher. harm.

Non-relat. REAL spher. harm. > (kappa,mue) (kappa,mue) > non-relat. REAL spher. harm.

Non-spherical part of the potential

Spherical part of the potential

Potential constants

potential (spherical part)

magnetic field

Spin-orbit scaling

radial mesh

Charge moments of each atom of the (left/right) host

Core energies

$\theta$ angle of the agnetization with respect to the z-axis

$\phi$ angle of the agnetization with respect to the z-axis

Nuclear charge

Radial mesh ( in units a Bohr)

Derivative dr/di

Muffin-tin radius of reference system

GAUNT coefficients (GAUNT)

Real space position of atom in cluster

Speed of light scaling

Position of atoms in the unit cell in units of bravais vectors

Set of real space vectors (in a.u.)

Concentration of a given atom

Constants for exponential R mesh

Constants for exponential R mesh

shape function THETA=0 outer space THETA =1 inside WS cell in spherical harmonics expansion

Muffin-tin radius of true system

Adapted muffin-tin radius

Wigner Seitz radius

the energies of the projector's wave functions (REAL)

input U parameter for each atom

input J parameter for each atom

calculated Coulomb matrix elements (EREFLDAU)

potential matrix

angular momentum QNUM for the atoms on which LDA+U should be applied (-1 to switch it OFF)

integer pointer connecting the NTLDAU atoms to heir corresponding index in the unit cell

index of the WS radius

atomic number (cast integer)

Angular momentum of core states

Number of core states

Number of panels in non-MT-region

R points of panel borders

Pointer array for icleb()

Pointer array

Atom at site in cluster

Cluster around atomic sites

Number of atoms in cluster

l of lm=(l,m) (GAUNT)

EZ of atom at site in cluster

Kind of atom at site in elem. cell

The site on which an atom is located on a given site

ICPA = 0/1 site-dependent CPA flag

Number of diff. atom types located

Index of atoms/pairs per shell (ij-pairs); nshell(0) = number of shells

Corresponding index of the sites I/J in (NSH1/2) in the unit cell in a shell

Corresponding index of the sites I/J in (NSH1/2) in the unit cell in a shell

Linear pointer, specifying whether the block (i,j) has to be calculated needs set up for ICC=-1, not used for ICC=1

Linear pointer, assigns pair (i,j) to the rotation bringing GS into Gij

Linear pointer, assigns pair (i,j) to a shell in the array GS(,,*,NSHELD)

Ref. pot. card at position

Index for WS cell

Constraint of spin pol.

Position of atoms in the unit cell in units of bravais vectors

lm=(l,m) of 'nfund'th nonvanishing component of non-spherical pot.

0,1 : non/-vanishing lm=(l,m) component of non-spherical potential

R point at MT radius

R point for potential cutting

Max R for spherical treatment

R point at WS radius

unitary/antiunitary symmetry flag

Scale magnetic moment (0! Lambda_XC! 1, 0=zero moment, 1= full moment)