deMon interface

{BACK:Interfaces}
Interface for DFT calculations in [deMon2k program|http://www.demon-software.com/public_html/program.html] (free academic license).

Additional keywords can be added to the deMon.inp file using cuby keyword ::demon_keywords::.

The interface supports calculations of:
* Energy
* Gradients
* Atomic charges
that can include:
* Ghost atoms
* Point charges

!Keywords
*::charge::
*::multiplicity::
*::functional::
*::basisset::
*::basisset_elements::
*::demon_basis_file::
*::auxiliary_basis::
*::demon_auxis_file::
*::scf_integrals::
*::scf_limit::
*::scf_cycles::
*::demon_cdf_limit::
*::start_from_previous::
*::levelshift::
*::demon_keywords::
*::atomic_charges_method::
*::parallel::

!Running parallel deMon
When parallel calculation is requested, the demon executable is not called directly. Instead, a script setting up the environment and running deMon (config entry demon_script_mpi) should be provided by the user. Number of processors is passed as a first argument. Here is an example:
{{#!/bin/bash
mpirun -np  -machinefile $HOSTFILE /somepath/deMon.mpi}}

Password Edit summary