Python canonicalize示例

示例#1

def canonicalize(mf, mo_coeff, mo_occ, fock=None):
    '''Canonicalization diagonalizes the UHF Fock matrix in occupied, virtual
    subspaces separatedly (without change occupancy).
    '''
    mol = mf.mol
    if not mol.symmetry:
        return ghf.canonicalize(mf, mo_coeff, mo_occ, fock)

    if hasattr(mo_coeff, 'orbsym'):
        return hf_symm.canonicalize(mf, mo_coeff, mo_occ, fock)
    else:
        raise NotImplementedError

示例#2

文件： ghf_symm.py 项目： chrinide/pyscf

def canonicalize(mf, mo_coeff, mo_occ, fock=None):
    '''Canonicalization diagonalizes the UHF Fock matrix in occupied, virtual
    subspaces separatedly (without change occupancy).
    '''
    mol = mf.mol
    if not mol.symmetry:
        return ghf.canonicalize(mf, mo_coeff, mo_occ, fock)

    if getattr(mo_coeff, 'orbsym', None) is not None:
        return hf_symm.canonicalize(mf, mo_coeff, mo_occ, fock)
    else:
        raise NotImplementedError