Python GHF示例

示例#1

def GHF(mol, *args):
    __doc__ = '''Non-relativistic generalized Hartree-Fock class.\n
    ''' + ghf.GHF.__doc__
    if not mol.symmetry or mol.groupname == 'C1':
        return ghf.GHF(mol, *args)
    else:
        return ghf_symm.GHF(mol, *args)

示例#2

文件： __init__.py 项目： pyscf/pyscf

def GHF(mol, *args):
    if mol.nelectron == 1:
        if not mol.symmetry or mol.groupname == 'C1':
            return ghf.HF1e(mol)
        else:
            return ghf_symm.HF1e(mol, *args)
    elif not mol.symmetry or mol.groupname == 'C1':
        return ghf.GHF(mol, *args)
    else:
        return ghf_symm.GHF(mol, *args)

示例#3

def GHF(mol, *args):
    if not mol.symmetry or mol.groupname == 'C1':
        return ghf.GHF(mol, *args)
    else:
        return ghf_symm.GHF(mol, *args)