parameters: (self)
return_statement: return enabled
docstring: Sanity-checks DIIS control options
  
      Raises
      ------
      ValidationError
          If any of DIIS options don't play well together.
  
      Returns
      -------
      bool
          Whether some form of DIIS is enabled during SCF.
docstring_summary: Sanity-checks DIIS control options
docstring_tokens: Sanity - checks DIIS control options
function: def _validate_diis(self):
      """Sanity-checks DIIS control options
  
      Raises
      ------
      ValidationError
          If any of DIIS options don't play well together.
  
      Returns
      -------
      bool
          Whether some form of DIIS is enabled during SCF.
  
      """
  
      restricted_open = self.same_a_b_orbs() and not self.same_a_b_dens()
      aediis_active = core.get_option('SCF', 'SCF_INITIAL_ACCELERATOR') != "NONE" and not restricted_open
  
      if aediis_active:
          start = core.get_option('SCF', 'SCF_INITIAL_START_DIIS_TRANSITION')
          stop = core.get_option('SCF', 'SCF_INITIAL_FINISH_DIIS_TRANSITION')
          if start < stop:
              raise ValidationError('SCF_INITIAL_START_DIIS_TRANSITION error magnitude cannot be less than SCF_INITIAL_FINISH_DIIS_TRANSITION.')
          elif start < 0:
              raise ValidationError('SCF_INITIAL_START_DIIS_TRANSITION cannot be negative.')
          elif stop < 0:
              raise ValidationError('SCF_INITIAL_FINISH_DIIS_TRANSITION cannot be negative.')
  
      enabled = bool(core.get_option('SCF', 'DIIS')) or aediis_active
      if enabled:
          start = core.get_option('SCF', 'DIIS_START')
          if start < 1:
              raise ValidationError('SCF DIIS_START ({}) must be at least 1'.format(start))
  
      return enabled
function_tokens: def _validate_diis ( self ) : restricted_open = self . same_a_b_orbs ( ) and not self . same_a_b_dens ( ) aediis_active = core . get_option ( 'SCF' , 'SCF_INITIAL_ACCELERATOR' ) != "NONE" and not restricted_open if aediis_active : start = core . get_option ( 'SCF' , 'SCF_INITIAL_START_DIIS_TRANSITION' ) stop = core . get_option ( 'SCF' , 'SCF_INITIAL_FINISH_DIIS_TRANSITION' ) if start < stop : raise ValidationError ( 'SCF_INITIAL_START_DIIS_TRANSITION error magnitude cannot be less than SCF_INITIAL_FINISH_DIIS_TRANSITION.' ) elif start < 0 : raise ValidationError ( 'SCF_INITIAL_START_DIIS_TRANSITION cannot be negative.' ) elif stop < 0 : raise ValidationError ( 'SCF_INITIAL_FINISH_DIIS_TRANSITION cannot be negative.' ) enabled = bool ( core . get_option ( 'SCF' , 'DIIS' ) ) or aediis_active if enabled : start = core . get_option ( 'SCF' , 'DIIS_START' ) if start < 1 : raise ValidationError ( 'SCF DIIS_START ({}) must be at least 1' . format ( start ) ) return enabled