def newton(self):
from pyscf.mcscf import newton_casscf_symm
mc1 = newton_casscf_symm.CASSCF(self._scf, self.ncas, self.nelecas)
mc1.__dict__.update(self.__dict__)
mc1.max_cycle_micro = 10
# MRH, 04/08/2019: enable state-average CASSCF second-order algorithm
from pyscf.mcscf.addons import StateAverageMCSCFSolver
if isinstance(self, StateAverageMCSCFSolver):
mc1 = mc1.state_average_(self.weights)
return mc1
def newton(self):
from pyscf.mcscf import newton_casscf_symm
mc1 = newton_casscf_symm.CASSCF(self._scf, self.ncas, self.nelecas)
mc1.__dict__.update(self.__dict__)
mc1.max_cycle_micro = 10
return mc1