Demon#
http://www.demon-software.com/public_html/index.html
- class ase.calculators.demon.Demon(*, command=None, **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 variable 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