# 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:

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 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