type_config.f90 Source File

!------------------------------------------------------------------------------------
!> Summary: Config type
!> Author: 
!> Category: KKRimp, input-output
!> Deprecated: False 
!> Contains all information from the config.cfg file
!> Each option of the config file should be contained in this type
!------------------------------------------------------------------------------------
module type_config

  ! -------------------------
  ! test and run flags
  ! -------------------------
  integer, parameter                     :: dim_flags = 20 	!! dimension of testflag and runflag array
  character(len=20),dimension(dim_flags) :: testflag  = ''  !! testflag array
  character(len=20),dimension(dim_flags) :: runflag   = ''  !! runflag array

  TYPE :: config_type

    ! -------------------------
    ! selfconsistency
    ! -------------------------
    integer                      :: icst     = 4        !! number of born iterations
    integer                      :: ins      = 1        !! non-spherical calculation =1 full pot, =0 asa
    integer                      :: kvrel    = 1        !! option for the scalar relativistic approximation (=1 sets nsra to 2)
    integer                      :: nsra     = 2        !! option for the scalar relativistic approximation (=2 for sra)
    integer                      :: nspin    = 2        !! number of spins
    integer                      :: kte      = 1        !! 
    character(len=20)            :: modeexcorr = 'LDA' 	!! exchange correlation mode
    integer                      :: kshape   = 1		  	!! = ins
    integer                      :: kspinorbit = 0	  	!! spin-orbit coupling
    integer                      :: ncoll = 0			      !! non-collinear calculation
    ! changed default value to save the first 20 wavefunctions. This needs up to
    ! 1GB of additional memory, which should usually be available. By using the
    ! keyword 'WAVEFUNC_RECALC_THRESHHOLD' in the inputcard this can be modified. 
    integer                      :: wavefunc_recalc_threshhold=20  !! Number of stored wavefunctions
    ! -------------------------
    !
    ! -------------------------
    integer                      :: npan_log      = 40 		 !! number of panels in the log region
    integer                      :: npan_eq       = 40		 !! number of panels in the equidistant region
    integer                      :: ncheb         = 16		 !! probably number of chebyshev nodes
    real(kind=8)                 :: 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)                 :: rmin          = -1.0D0 !! first point of the new radial mesh
    real(kind=8)                 :: rlogpan       = 1.0D0  !! radius of the log panel

    ! -------------------------
    ! switch for the calculation of different properties
    ! -------------------------
    integer                      ::  calcforce= 0			     !! calculate the force
    integer                      ::  calcorbitalmoment= 0	 !! calculate the orbital moments
    integer                      ::  calcJijmat = 0		     !! calculate the magnetic exchange interaction
    integer                      ::  hfield_apply_niter=0	 !! number of iterations for a magnetic field (should only be used to force a spin splitting)
    real(kind=8)                 ::  hfield=0.0D0			     !! magnitude of the magnetic field
    integer                      ::  hfield_apply_niter2=0 !! number of iterations for a asymmetric magnetic field 
    real(kind=8)                 ::  hfield2(2)=0.0D0	     !! asymmetric magnetic field for the two spin channels

    ! -------------------------
    ! mixing
    ! -------------------------
    integer                        :: SCFSTEPS = 1			   !! number of iterations
    integer                        :: imix     = 2         !! mixing scheme, imix=2 (straight), 3 (broy1), 4 (broy2), 5 (anderson)
    integer                        :: NSIMPLEMIXFIRST = 0  !! number of initial simple mixing steps
    integer                        :: IMIXSPIN   = 0		   !! spin mixing (0 straight, 1 broyden) 
    real(kind=8)                   :: SPINMIXFAC = 1.0D0	 !! spin mixing factor
    integer                        :: spinmixbound = 99999 !!
    real(kind=8)                   :: mixfac   = 0.1       !! mixing factor 
    real(kind=8)                   :: fcm      = 2.0       !! 
    real(kind=8)                   :: qbound   = 1d-8      !! 
    real(kind=8)                   :: qbound_ldau   = 1d-4 !! qbound for mixing of ldau potential (see calcwldau)
    integer                        :: itdbry   = 40        !! number of iterations which are used for the broyden mixing
    ! -------------------------
    ! lattice relaxation
    ! -------------------------
    integer                        :: lattice_relax = 0    !! 

  END TYPE config_type

end module type_config