def init_guess_by_chkfile(cell, chkfile_name, project=None, kpt=None):
'''Read the HF results from checkpoint file, then project it to the
basis defined by ``cell``
Returns:
Density matrix, (nao,nao) ndarray
'''
from pyscf.pbc.scf import uhf
dm = uhf.init_guess_by_chkfile(cell, chkfile_name, project, kpt)
return dm[0] + dm[1]
def init_guess_by_chkfile(cell, chkfile_name, project=None, kpt=None):
'''Read the HF results from checkpoint file, then project it to the
basis defined by ``cell``
Returns:
Density matrix, (nao,nao) ndarray
'''
from pyscf.pbc.scf import uhf
dm = uhf.init_guess_by_chkfile(cell, chkfile_name, project, kpt)
return dm[0] + dm[1]
def init_guess_by_chkfile(self, chk=None, project=True, kpt=None):
if chk is None: chk = self.chkfile
if kpt is None: kpt = self.kpt
return pbcuhf.init_guess_by_chkfile(self.cell, chk, project, kpt)
def init_guess_by_chkfile(self, chk=None, project=True, kpt=None):
if chk is None: chk = self.chkfile
if kpt is None: kpt = self.kpt
return pbcuhf.init_guess_by_chkfile(self.cell, chk, project, kpt)
