def __init__(self, molecule=None, grid=None, truncate=0):
LeastSquaresCharges.__init__(self, molecule=molecule, grid=grid)
self.truncate = truncate
self.hybrids = []
for atom in self.molecule.atoms:
if not atom.frame is None:
self.hybrids.append(atom)
self.num_charges = len(self.molecule.sites_noneq)
def __init__(self, molecule=None, grid=None):
LeastSquaresCharges.__init__(self, molecule=molecule, grid=grid)
logger.info('Charge constraint using SVD')
def __init__(self, molecule=None, grid=None):
LeastSquaresCharges.__init__(self, molecule=molecule, grid=grid)
logger.info('The total charge leakage will be distributed over all atoms')
def __init__(self, molecule=None, grid=None):
LeastSquaresCharges.__init__(self, molecule=molecule, grid=grid)
logger.info('Applying total charge constraint using Lagrange multiplier')
self.update()
def __init__(self, molecule=None, grid=None, eliminated=None):
self.eliminated = eliminated
logger.info('Applying total charge constraint by elimination.\nEliminated atom: %s' % eliminated)
LeastSquaresCharges.__init__(self, molecule=molecule, grid=grid)
self.setB()
self.A -= self.B
