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# 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:

  labelstr

    relative path to the run directory

  atomsAtoms object

    the atoms object

  commandstr

    Command to run deMon. If not present the environment varable DEMON_COMMAND will be used

  restartstr

    Relative path to ASE restart directory for parameters and atoms object and results

  basis_pathstr

    Relative path to the directory containing BASIS, AUXIS, ECPS, MCPS and AUGMENT

  ignore_bad_restart_filebool

    Ignore broken or missing ASE restart files By default, it is an error if the restart file is missing or broken.

  deMon_restart_pathstr

    Relative path to the deMon restart dir

  titlestr

    Title in the deMon input file.

  scftypestr

    Type of scf

  forcesbool

    If True a force calculation will be enforced.

  dipolebool

    If True a dipole calculation will be enforced

  xcstr

    xc-functional

  guessstr

    guess for initial density and wave functions

  print_outstr | list

    Options for the printing in deMon

  basisdict

    Definition of basis sets.

  ecpsdict

    Definition of ECPs

  mcpsdict

    Definition of MCPs

  auxisdict

    Definition of AUXIS

  augmentdict

    Definition of AUGMENT

  input_argumentsdict

    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