Demon

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

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