- •Introduction
- •Formal Background
- •Short Description
- •The graphical user interface xband
- •Programs
- •Files
- •The post-processing program plot
- •Input Format
- •General Input Parameters
- •File names and output control
- •Angular momentum expansion
- •Calculating the scattering path operator
- •CPA-calculations for disordered alloy systems
- •Calculation mode
- •Orientation of the magnetisation
- •Manipulating the spin-orbit coupling
- •Electronic structure calculations
- •Plotting of wave functions
- •Calculating ground state properties
- •Magnetic Form Factor
- •Calculating spectroscopic properties
- •General remarks
- •Relativistic Auger Electron Spectroscopy
- •Positron annihilation
- •Calculation of the positron energy
- •The post-processing program plot
- •Examples
- •Technical details, installation and dimensioning
- •Technical details
- •Installation
- •Mathematical libraries
- •Unpacking
- •Compiling
- •Dimensioning
8.3Dimensioning
The dimension of all arrays that depend on the specific application are fixed automatically using the FORTRAN allocate function. This means that the users is normally not bothered by dimensioning as long as the system he wants to deal with does not require more storage that his computer supplies. In that case the program will crash with a segmentation error (i.e. the user has to be less ambitious or to buy more core memory ...).
The only exception is the variable NRMAX that is fixed to 750 in the file sprkkr rmesh.dim. Thus, if more radial mesh points should be used the setting in sprkkr rmesh.dim should be changed and the programs recompiled.
Dimension file sprkkr rmesh.dim
C ########### R-MESH RELATED BOUNDARIES ###########
ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
cthis include - file is used in:
cgen, scf, chi, dirac_bs, dirbsmid, dirbsrad, dirbsstp
ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
INTEGER NRMAX
c radial mesh points PARAMETER ( NRMAX=750 )
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