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'

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

class LJCalcDefinition(Definition):

    def __init__(self):

        self.name='Lennard Jones'

        self.system='LJ'

        self.keywords = {}

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

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

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

class EMTCalcDefinition(Definition):

    def __init__(self):

        self.name='EMT'

        self.system='EMT'

        self.keywords = {}

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

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

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

class SiestaCalcDefinition(Definition):

    def __init__(self):

        self.name='Siesta'

        self.system='Siesta'

        self.keywords = {}

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

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

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

class DacapoCalcDefinition(Definition):

    def __init__(self):

        self.name='Dacapo'

        self.system='Dacapo'

        self.keywords = {}

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

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

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

class AimsCubeCalcDefinition(Definition):

    def __init__(self):

        self.name='AimsCube'

        self.system='AimsCube'

        self.keywords = {}

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

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

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

class AimsCalcDefinition(Definition):

    def __init__(self):

        self.name='Aims'

        self.system='Aims'

        self.keywords = {}

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

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

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

class ExcitingCalcDefinition(Definition):

    def __init__(self):

        self.name='Exciting'

        self.system='Exciting'

        self.keywords = {}

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

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

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

class DftbCalcDefinition(Definition):

    def __init__(self):

        self.name='Dftb'

        self.system='Dftb'

        self.keywords = {}

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

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

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

class GaussianCalcDefinition(Definition):

    def __init__(self):

        self.name='Gaussian'

        self.system='Gaussian'

        self.keywords = {}

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

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

calcDefinitions = \

  [ VASPCalcDefinition(), TURBOMOLECalcDefinition(), MOPACCalcDefinition(), LJCalcDefinition(), \

    EMTCalcDefinition(), SiestaCalcDefinition(), DacapoCalcDefinition(), AimsCubeCalcDefinition(), \

    AimsCalcDefinition(), ExcitingCalcDefinition(), DftbCalcDefinition(), GaussianCalcDefinition() ]