Exemplos de init_guess_by_chkfile em Python

Exemplo n.º 1

Arquivo: hf.py Projeto: pedersor/pyscf

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]

Exemplo n.º 2

Arquivo: hf.py Projeto: sunqm/pyscf

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]

Exemplo n.º 3

Arquivo: rohf.py Projeto: pyscf/pyscf

 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)

Exemplo n.º 4

Arquivo: rohf.py Projeto: chrinide/pyscf

 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)