index | modules | gitlab | page source

# Demon

http://www.demon-software.com/public_html/index.html

class `ase.calculators.demon.``Demon`(**kwargs)

  Calculator interface to the deMon code.

  ASE interface to the deMon code.

  The deMon2k code can be obtained from http://www.demon-software.com

  The DEMON_COMMAND environment variable must be set to run the executable, in bash it would be set along the lines of export DEMON_COMMAND=”deMon.4.3.6.std > deMon_ase.out 2>&1”

  Parameters:

  label : str
    relative path to the run directory
  atoms : Atoms object
    the atoms object
  command : str
    Command to run deMon. If not present the environment varable DEMON_COMMAND will be used
  restart : str
    Relative path to ASE restart directory for parameters and atoms object and results
  basis_path : str
    Relative path to the directory containing BASIS, AUXIS, ECPS, MCPS and AUGMENT
  ignore_bad_restart_file : bool
    Ignore broken or missing ASE restart files By default, it is an error if the restart file is missing or broken.
  deMon_restart_path : str
    Relative path to the deMon restart dir
  title : str
    Title in the deMon input file.
  scftype : str
    Type of scf
  forces : bool
    If True a force calculation will be enforced.
  dipole : bool
    If True a dipole calculation will be enforced
  xc : str
    xc-functional
  guess : str
    guess for initial density and wave functions
  print_out : str | list
    Options for the printing in deMon
  basis : dict
    Definition of basis sets.
  ecps : dict
    Definition of ECPs
  mcps : dict
    Definition of MCPs
  auxis : dict
    Definition of AUXIS
  augment : dict
    Definition of AUGMENT
  input_arguments : dict
    Explicitly given input arguments. The key is the input keyword and the value is either a str, a list of str (will be written on the same line as the keyword), or a list of lists of str (first list is written on the first line, the others on following lines.)

  For example usage, see the tests h2o.py and h2o_xas_xes.py in the directory ase/test/demon

Documentation v: 3.19.0

Versions
  3.20.0b1 (development)
  3.19.0 (latest stable)