config_type Derived Type

type, public :: config_type


Components

Type Visibility Attributes Name Initial
integer, public :: icst = 4

number of born iterations

integer, public :: ins = 1

non-spherical calculation =1 full pot, =0 asa

integer, public :: kvrel = 1

option for the scalar relativistic approximation (=1 sets nsra to 2)

integer, public :: nsra = 2

option for the scalar relativistic approximation (=2 for sra)

integer, public :: nspin = 2

number of spins

integer, public :: kte = 1
character(len=20), public :: modeexcorr = 'LDA'

exchange correlation mode

integer, public :: kshape = 1

= ins

integer, public :: kspinorbit = 0

spin-orbit coupling

integer, public :: ncoll = 0

non-collinear calculation

integer, public :: wavefunc_recalc_threshhold = 20

Number of stored wavefunctions

integer, public :: npan_log = 40

number of panels in the log region

integer, public :: npan_eq = 40

number of panels in the equidistant region

integer, public :: ncheb = 16

probably number of chebyshev nodes

real(kind=8), public :: npan_logfac = -1.0D0

factor for the generation of the log mesh (-1 defaults to the same behavior as in the host code)

real(kind=8), public :: rmin = -1.0D0

first point of the new radial mesh

real(kind=8), public :: rlogpan = 1.0D0

radius of the log panel

integer, public :: calcforce = 0

calculate the force

integer, public :: calcorbitalmoment = 0

calculate the orbital moments

integer, public :: calcJijmat = 0

calculate the magnetic exchange interaction

integer, public :: hfield_apply_niter = 0

number of iterations for a magnetic field (should only be used to force a spin splitting)

real(kind=8), public :: hfield = 0.0D0

magnitude of the magnetic field

integer, public :: hfield_apply_niter2 = 0

number of iterations for a asymmetric magnetic field

real(kind=8), public :: hfield2(2) = 0.0D0

asymmetric magnetic field for the two spin channels

integer, public :: SCFSTEPS = 1

number of iterations

integer, public :: imix = 2

mixing scheme, imix=2 (straight), 3 (broy1), 4 (broy2), 5 (anderson)

integer, public :: NSIMPLEMIXFIRST = 0

number of initial simple mixing steps

integer, public :: IMIXSPIN = 0

spin mixing (0 straight, 1 broyden)

real(kind=8), public :: SPINMIXFAC = 1.0D0

spin mixing factor

integer, public :: spinmixbound = 99999
real(kind=8), public :: mixfac = 0.1

mixing factor

real(kind=8), public :: fcm = 2.0
real(kind=8), public :: qbound = 1d-8
real(kind=8), public :: qbound_ldau = 1d-4

qbound for mixing of ldau potential (see calcwldau)

integer, public :: itdbry = 40

number of iterations which are used for the broyden mixing

integer, public :: lattice_relax = 0