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 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