Chimie Théorique » QMX

#!/usr/bin/env python

# definition of CALCULATORS for qmx-setup

#

# Torsten Kerber, ENS LYON: 2011, 07, 11

#

# This work is supported by Award No. UK-C0017, made by King Abdullah

# University of Science and Technology (KAUST)

from qmxDEF import Definition

#-------------------------------------------------------------------------------

#--- PRG DEFINITIONS -----------------------------------------------------------

#-------------------------------------------------------------------------------

class VASPCalcDefinition(Definition):

    def __init__(self):

        self.name='VASP'

        self.keywords = {}

        self.keywords['import']='ase.calculators.vasp'

        self.keywords['class']='Vasp'

        self.keywords['class.options']='write_input=False'

#-------------------------------------------------------------------------------

class TURBOMOLECalcDefinition(Definition):

    def __init__(self):

        self.name='TURBOMOLE'

        self.keywords = {}

        self.keywords['import']='ase.calculators.turbomole'

        self.keywords['class']='Turbomole'

#-------------------------------------------------------------------------------

class MOPACCalcDefinition(Definition):

    def __init__(self):

        self.name='MOPAC'

        self.keywords = {}

        self.keywords['import']='ase.calculators.mopac'

        self.keywords['class']='Mopac'

        self.keywords['class.options']='functional="PM6"'

#-------------------------------------------------------------------------------

class QmxCalcDefinition(Definition):

    def __init__(self):

        self.name='QMX'

        self.system='Qmx'

        self.keywords = {}

        self.keywords['import']='ase.calculators.qmx'

        self.keywords['class']='Qmx'

        self.keywords['class.options']='high_level, low_level'

#-------------------------------------------------------------------------------

calcDefinitions = [VASPCalcDefinition(), TURBOMOLECalcDefinition(), MOPACCalcDefinition()]