Demon

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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:

  • 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 variable 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.)

  • usage (For example)

  • in (see the tests h2o.py and h2o_xas_xes.py)

  • ase/test/demon (the directory)

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