Python PlanewaveInput.__init__示例

示例#1

文件： espresso.py 项目： andersx/qctoolkit

    def __init__(self, molecule, **kwargs):
        PlanewaveInput.__init__(self, molecule, **kwargs)
        self.setting.update(**kwargs)
        if 'pp_theory' not in kwargs:
            self.setting['pp_theory'] = self.setting['theory']
        self.backup()

        mode_dict = {
            'single_point': 'scf',
            'geopt': 'relax',
        }

        self.content = odict()

        mode = mode_dict[self.setting['mode']]
        self.content['control'] = odict([
            ('calculation', mode),
            ('pseudo_dir', './'),
        ])
        self.content['system'] = odict([
            ('ibrav', 0),
            ('ecutwfc', self.setting['cutoff']),
        ])
        self.content['electrons'] = odict([
            ('electron_maxstep', self.setting['scf_step']),
        ])

示例#2

文件： espresso.py 项目： SamKChang/qctoolkit

  def __init__(self, molecule, **kwargs):
    PlanewaveInput.__init__(self, molecule, **kwargs)
    self.setting.update(**kwargs)
    if 'pp_theory' not in kwargs:
      self.setting['pp_theory'] = self.setting['theory']
    self.backup()

    mode_dict = {
      'single_point': 'scf',
    }

    self.content = odict()

    mode = mode_dict[self.setting['mode']]
    self.content['control'] = odict([
      ('calculation', mode),
      ('pseudo_dir', './'),
    ])
    self.content['system'] = odict([
      ('ibrav', 0),
      ('ecutwfc', self.setting['cutoff']),
    ])
    self.content['electrons'] = odict([
      ('electron_maxstep', self.setting['scf_step']),
    ])

示例#3

文件： cpmd.py 项目： SamKChang/qctoolkit

 def __init__(self, molecule, **kwargs):
   PlanewaveInput.__init__(self, molecule, **kwargs)
   self.setting.update(**kwargs)
   if 'ks_states' in kwargs:
     self.setting['mode'] = kwargs['ks_states']
   if 'pp_type' not in kwargs:
     self.setting['pp_type'] = 'Goedecker'
   if 'pp_theory' not in kwargs:
     self.setting['pp_theory'] = self.setting['theory']
   self.backup()

示例#4

文件： cpmd.py 项目： andersx/qctoolkit

 def __init__(self, molecule, **kwargs):
   PlanewaveInput.__init__(self, molecule, **kwargs)
   self.setting.update(**kwargs)
   if 'ks_states' in kwargs:
     self.setting['mode'] = kwargs['ks_states']
   if 'pp_type' not in kwargs:
     self.setting['pp_type'] = 'Goedecker'
   if 'pp_theory' not in kwargs:
     self.setting['pp_theory'] = self.setting['theory']
   self.backup()

示例#5

文件： vasp.py 项目： andersx/qctoolkit

 def __init__(self, molecule, **kwargs):
     if 'cutoff' not in kwargs:
         cutoff_default = True
     else:
         cutoff_default = False
     PlanewaveInput.__init__(self, molecule, **kwargs)
     if cutoff_default:
         del self.setting['cutoff']
     self.setting['pp_type'] = 'PAW'
     self.setting.update(kwargs)
     self.backup()

示例#6

文件： vasp.py 项目： SamKChang/qctoolkit

 def __init__(self, molecule, **kwargs):
   if 'cutoff' not in kwargs:
     cutoff_default = True
   else:
     cutoff_default = False
   PlanewaveInput.__init__(self, molecule, **kwargs)
   if cutoff_default:
     del self.setting['cutoff']
   self.setting['pp_type'] = 'PAW'
   self.setting.update(kwargs)
   self.backup()

示例#7

文件： abinit.py 项目： andersx/qctoolkit

 def __init__(self, molecule, **kwargs):
     PlanewaveInput.__init__(self, molecule, **kwargs)
     self.setting.update(**kwargs)
     self.backup()
     self.content = odict()
     self.content['datasets'] = odict([('ndtset', 1)])

示例#8

文件： abinit.py 项目： SamKChang/qctoolkit

 def __init__(self, molecule, **kwargs):
   PlanewaveInput.__init__(self, molecule, **kwargs)
   self.setting.update(**kwargs)
   self.backup()
   self.content = ['']