예제 #1
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 def __init__(self):
     BaseOutput.__init__(self)
     # dictionary with list of alternative property names,
     # not case and white space sensitive:
     self._propertyNamesDic = {
         'single phonon':
         ['singlephonon', 'frequencies', 'freqs', 'freq', 'frequency'],
     }
     self.parsers = {'single phonon': self.getSinglePhonon}
예제 #2
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 def __init__(self):
     BaseOutput.__init__(self)
     # dictionary with list of alternative property names,
     # not case and white space sensitive:
     self._propertyNamesDic = { 'd3 tensor'      : ['d3tensor', 'tensor'],
                           }
     self.parsers = {
             'd3 tensor' : self.getD3Tensor,
             }
예제 #3
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 def __init__(self):
     BaseOutput.__init__(self)
     # dictionary with list of alternative property names,
     # not case and white space sensitive:
     self._propertyNamesDic = { 'electron dos'      : ['dos', 'electrondos', 'electronicdos'],
                           }        
     self.parsers = {
             'electron dos'   : self.getDOS,
             }
예제 #4
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 def __init__(self):
     BaseOutput.__init__(self)
     self.parsers = {
         'total energy': self.getTotalEnergy,
         'lattice parameters': self.getLatticeParameters,
         'fermi energy': self.getFermiEnergy,
         'stress': self.getStress,
         'forces': self.getForces,
         'bands': self.getBands,
     }
예제 #5
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 def __init__(self):
     BaseOutput.__init__(self)
     
     # dictionary with list of alternative property names,
     # not case and white space sensitive:
     self._propertyNamesDic = { 'trajectory'      : ['trajectory'],
                           }         
     self.parsers = {
                     'trajectory'       : self.getTrajectory,
                     }
예제 #6
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 def __init__(self):
     BaseOutput.__init__(self)
     # dictionary with list of alternative property names,
     # not case and white space sensitive:
     self._propertyNamesDic = {
         'electron dos': ['dos', 'electrondos', 'electronicdos'],
     }
     self.parsers = {
         'electron dos': self.getDOS,
     }
예제 #7
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 def __init__(self):
     BaseOutput.__init__(self)
     self.parsers = {
                 'total energy'       : self.getTotalEnergy,
                 'lattice parameters' : self.getLatticeParameters,
                 'fermi energy'       : self.getFermiEnergy,
                 'stress'             : self.getStress,
                 'forces'             : self.getForces,
                 'bands'              : self.getBands,
                }
예제 #8
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 def __init__(self):
     BaseOutput.__init__(self)
     # dictionary with list of alternative property names,
     # not case and white space sensitive:
     self._propertyNamesDic = {
         'd3 tensor': ['d3tensor', 'tensor'],
     }
     self.parsers = {
         'd3 tensor': self.getD3Tensor,
     }
예제 #9
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    def __init__(self):
        BaseOutput.__init__(self)

        # dictionary with list of alternative property names,
        # not case and white space sensitive:
        self._propertyNamesDic = {
            'trajectory': ['trajectory'],
        }
        self.parsers = {
            'trajectory': self.getTrajectory,
        }
예제 #10
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 def __init__(self):
     BaseOutput.__init__(self)
     # dictionary with list of alternative property names,
     # not case and white space sensitive:        
     self._propertyNamesDic = { 'multi phonon'  : ['multiphonon', 'modes', 'frequencies', 'freqs', 'freq', 'frequency'],
                               'phonon dos'     : ['dos', 'phonondos',]   
                           }        
     self.parsers = {
             'multi phonon' : self.getMultiPhonon,
             'phonon dos'   : self.getPhononDOS
             }
예제 #11
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 def __init__(self):
     BaseOutput.__init__(self)
     # dictionary with list of alternative property names,
     # not case and white space sensitive:
     self._propertyNamesDic = {
         'q points': ['qpoints', 'q', 'points', 'q-points'],
     }
     self.parsers = {
         #'qpoints'       : self.getQpoints,
         'qpoints': self.parse_qpoints_from_dyn
     }
예제 #12
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 def __init__(self):
     BaseOutput.__init__(self)
     # dictionary with list of alternative property names,
     # not case and white space sensitive:
     self._propertyNamesDic = {
         'multi phonon': [
             'multiphonon', 'modes', 'frequencies', 'freqs', 'freq',
             'frequency'
         ],
         'phonon dos': [
             'dos',
             'phonondos',
         ]
     }
     self.parsers = {
         'multi phonon': self.getMultiPhonon,
         'phonon dos': self.getPhononDOS
     }
예제 #13
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 def __init__(self):
     BaseOutput.__init__(self)
     # dictionary with list of alternative property names,
     # not case and white space sensitive:
     self._propertyNamesDic = { 'total energy'      : ['totalenergy', 'energy', 'totalelectronicenergy'],
                                'fermi energy'      : [ 'fermienergy', 'fermi'],
                                'lattice parameters': ['latticeparameters', 'lattice'],
                                'stress'            : ['stress', 'stresses'],
                                'force'             : [ 'force', 'forces'],
                                'bands'             : ['bands', 'energybands'],
                           } 
     self.parsers = {
                 'total energy'        : self.getTotalEnergy,
                 'lattice parameters'  : self.getLatticeParameters,
                 'fermi energy'        : self.getFermiEnergy,
                 'stress'             : self.getStress,
                 'forces'             : self.getForces,
                 'bands'              : self.getBands,
                }
예제 #14
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 def __init__(self):
     BaseOutput.__init__(self)
     self.parsers = {}
예제 #15
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 def __init__(self):
     BaseOutput.__init__(self)
     self.parsers = {
             'd3 tensor' : self.getD3Tensor,
             }
예제 #16
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 def __init__(self):
     BaseOutput.__init__(self)
     self.parsers = {
         'd3 tensor': self.getD3Tensor,
     }
예제 #17
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 def __init__(self):
     BaseOutput.__init__(self)
     self.parsers = {
                 'single phonon' : self.getSinglePhonon
             }
예제 #18
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 def __init__(self):
     BaseOutput.__init__(self)
     self.parsers = {
         'multi phonon': self.getMultiPhonon,
         'phonon dos': self.getPhononDOS
     }
예제 #19
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 def __init__(self):
     BaseOutput.__init__(self)
     self.parsers = {}
예제 #20
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 def __init__(self):
     BaseOutput.__init__(self)
     self.parsers = {
                     #'qpoints'       : self.getQpoints,
                     'qpoints'       : self.parse_qpoints_from_dyn
                     }
예제 #21
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파일: dynmat.py 프로젝트: jochym/qecalc
 def __init__(self):
     BaseOutput.__init__(self)
     # dictionary with list of alternative property names,
     # not case and white space sensitive:
     self._propertyNamesDic = {"single phonon": ["singlephonon", "frequencies", "freqs", "freq", "frequency"]}
     self.parsers = {"single phonon": self.getSinglePhonon}
예제 #22
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 def __init__(self):
     BaseOutput.__init__(self)
     self.parsers = {
         #'qpoints'       : self.getQpoints,
         'qpoints': self.parse_qpoints_from_dyn
     }
예제 #23
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 def __init__(self):
     BaseOutput.__init__(self)
     self.parsers = {
             'multi phonon' : self.getMultiPhonon,
             'phonon dos'   : self.getPhononDOS
             }
예제 #24
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 def __init__(self):
     BaseOutput.__init__(self)
     self.parsers = {
             'dos'   : self.getDOS
             }
예제 #25
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 def __init__(self):
     BaseOutput.__init__(self)
     self.parsers = {'dos': self.getDOS}