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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}}