Python HF1e示例

示例#1

文件： __init__.py 项目： pyscf/pyscf

def ROHF(mol, *args):
    if mol.nelectron == 1:
        if not mol.symmetry or mol.groupname == 'C1':
            return rohf.HF1e(mol)
        else:
            return hf_symm.HF1e(mol, *args)
    elif not mol.symmetry or mol.groupname == 'C1':
        return rohf.ROHF(mol, *args)
    else:
        return hf_symm.ROHF(mol, *args)

示例#2

文件： __init__.py 项目： lichen5/pyscf

def ROHF(mol, *args):
    '''This is a wrap function to decide which ROHF class to use.
    '''
    if mol.nelectron == 1:
        if mol.symmetry:
            return rhf_symm.HF1e(mol)
        else:
            return rhf.HF1e(mol)
    elif not mol.symmetry or mol.groupname is 'C1':
        return rohf.ROHF(mol, *args)
    else:
        return hf_symm.ROHF(mol, *args)