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_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