Demon¶
http://www.demon-software.com/public_html/index.html
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class
ase.calculators.demon.Demon(**kwargs)[source]¶ 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