Exemplos de HF1e em Python

Exemplo n.º 1

Arquivo: __init__.py Projeto: 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)

Exemplo n.º 2

Arquivo: __init__.py Projeto: 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)