type_params Derived Type

Number of real space vectors rr

Maximum number of radial points

LLY!> 0 : apply Lloyds formula

0 (MT), 1(ASA), 2(Full Potential)

Enables the calculation of off-diagonal elements of the GF.(0=SCF/DOS; 1=cluster; -1=custom)

Do not print or print (0/1) the KKRFLEX_* files

Calculation of the total energy On/Off (1/0)

Type of xc-potential 0=vBH 1=MJW 2=VWN 3=PW91

Number of atoms in unit cell

Maximum l component in wave function expansion

Number of diff. ref. potentials

(2LMAX+1)*2

Shape functions parameters in non-spherical part

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

Number of sites added to the slab in 2D calculations to extend the structure left and right (down and up)

Number of reference clusters

Number of nonzero gaunt coefficients

NCPA = 0/1 CPA flag

Number of Born approximation

Type of mixing scheme used (0=straight, 4=Broyden 2nd, 5=Anderson)

Maximum l component in potential expansion

Number of Matsubara Poles (EMESHT)

number of E points (EMESHT) for the contour integration

number of E points (EMESHT) for the contour integration

number of E points (EMESHT) for the contour integration

Dimension for energy-dependent arrays

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

Number of kinds of atoms in unit cell

Number of panels in non-spherical part

Number of Clebsch-Gordon coefficients

Maximum number of different TB-clusters

Shape functions parameters in non-spherical part

Shape functions parameters in non-spherical part

2*LMAX+1

Number of ineq. positions in unit cell

Counter for spin directions

0: no rotation of the magnetisation; 1: individual rotation of the magnetisation for every site

Number of Chebychev pannels for the new solver

Number of radial mesh points in (RMT,...,RWS)

(0/1) Collinear/Non-collinear magnetism (even in non-relativistic non-spin-orbit case)

(LPOT+1)**2

Number of repeated basis for left host to get converged electrostatic potentials

Number of repeated basis for right host to get converged electrostatic potentials

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.

Parameter in broyden subroutines

NTOTD*(NCHEBD+1)

Switch for spherical/non-spherical (0/1) program. Same obs. as for KREL applies.

Calculation of the forces

Number of SCF steps to remember for the Broyden mixing

Exact treatment of WS cell

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

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

IRM-IRNSD

Number of potentials for storing non-sph. potentials

NEMB+1

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

Maximum number of atoms in a TB-cluster

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

= naez in main0, could/should be replaced to make the code more understandable

(2LPOT+1)*2

Number of atoms in one principal layer

Number of energy points for the semicore contour

Number of energy points for the semicore contour

Number of energy points for the semicore contour

Inversion scheme

number of atoms on which LDA+U is applied

Number of reciprocal space vectors

(NATYP-1)*NSPIN+1

flag to perform LDA+U

Number of principal layers (NAEZD/NPRINCD) used in the inversion routines (independent on NATYPD)

Number of intervals in x-direction for k-net in IB of the BZ

Number of intervals in y-direction for k-net in IB of the BZ

Number of intervals in z-direction for k-net in IB of the BZ

Number of basis layers of left host (repeated units)

Number of basis layers of right host (repeated units)

Word length for direct access files, compiler dependent ifort/others (1/4)

NSPIND-KORBIT

Variables for the pannels for the new solver

Variables for the pannels for the new solver

number of scf iterations

Max. number of CPA iterations

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

Number of poles for the semicore contour

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

Iteration index for LDA+U

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')

Temperature

Energies needed in EMESHT

Energies needed in EMESHT

Lattice constant in a.u.

Fermi energy

Convergency tolerance for CPA-cycle

Magnitude of the mixing parameter

Convergence parameter for the potential

Temperature of semi-core contour

Tolerance for r<tolrdif (a.u.) to handle vir. atoms

Energy difference for numerical derivative

Coupled equations in two spins (switches true if KREL=1 or KORBIT=1 or KNOCO=1)

If True a matching with semi-inifinite surfaces must be performed

Type of solver

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

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

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

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

Constants for exponential R mesh

Constants for exponential R mesh

Potential constants

Nuclear charge

Muffin-tin radius of true system

Wigner Seitz radius

Phi angle for a non-collinear calculation

input U parameter for each atom

input J parameter for each atom

Concentration of a given atom

Theta angle for a non-collinear calculation (don't confuse with thetas!)

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

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

Muffin-tin radius of reference system

Adapted muffin-tin radius

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

Spin-orbit scaling

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

Non-spherical part of the potential

Radial mesh ( in units a Bohr)

Derivative dr/di

Speed of light scaling

GAUNT coefficients (GAUNT)

Spherical part of the potential

potential (spherical part)

magnetic field

Core energies

radial mesh

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

derivative of radial mesh

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

$r^2 \frac{\partial}{\partial \mathbf{r}}\frac{\partial}{\partial i}$ (r**2 * drdi)

Real space position of atom in cluster

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

potential matrix

calculated Coulomb matrix elements (EREFLDAU)

Cluster around atomic sites

Number of diff. atom types located

R point at MT radius

R point for potential cutting

atomic number (cast integer)

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

Number of panels in non-MT-region

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

ICPA = 0/1 site-dependent CPA flag

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

R point at WS radius

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

Max R for spherical treatment

Number of core states

Number of atoms in cluster

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

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

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

Ref. pot. card at position

Index for WS cell

Constraint of spin pol.

index of the WS radius

shift of the REL radial mesh with respect no NREL

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

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

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

EZ of atom at site in cluster

Atom at site in cluster

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

Pointer array

Angular momentum of core states

R points of panel borders

Kind of atom at site in elem. cell

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

Pointer array for icleb()

unitary/antiunitary symmetry flag

flag to control which directions should be kept fixed in noco calculation