Esempi in Python per GKS

Esempio n. 1

def GKS(mol, xc='LDA,VWN'):
    if not mol.symmetry or mol.groupname == 'C1':
        return gks.GKS(mol, xc)
    else:
        return gks_symm.GKS(mol, xc)

Esempio n. 2

File: __init__.py Progetto: yoshida-lab/pyscf

def GKS(mol, *args):
    if not mol.symmetry or mol.groupname is 'C1':
        return gks.GKS(mol, *args)
    else:
        return gks_symm.GKS(mol, *args)