deMon interface

Difference between revisions from 2010/12/03 10:39 and 2010/12/02 15:17.
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

!Applicable keywords
!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
*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}}