Python RKS 예제들

예제 #1

파일: __init__.py 프로젝트: pyscf/pyscf

def RKS(mol, xc='LDA,VWN'):
    if mol.spin == 0:
        if not mol.symmetry or mol.groupname == 'C1':
            return rks.RKS(mol, xc)
        else:
            return rks_symm.RKS(mol, xc)
    else:
        return ROKS(mol, xc)

예제 #2

def RKS(mol, xc='LDA,VWN'):
    if mol.nelectron == 1:
        return uks.UKS(mol)
    elif not mol.symmetry or mol.groupname == 'C1':
        if mol.spin > 0:
            return roks.ROKS(mol, xc)
        else:
            return rks.RKS(mol, xc)
    else:
        if mol.spin > 0:
            return rks_symm.ROKS(mol, xc)
        else:
            return rks_symm.RKS(mol, xc)

예제 #3

파일: __init__.py 프로젝트: yoshida-lab/pyscf

def RKS(mol, *args):
    if mol.nelectron == 1:
        return uks.UKS(mol)
    elif not mol.symmetry or mol.groupname is 'C1':
        if mol.spin > 0:
            return roks.ROKS(mol, *args)
        else:
            return rks.RKS(mol, *args)
    else:
        if mol.spin > 0:
            return rks_symm.ROKS(mol, *args)
        else:
            return rks_symm.RKS(mol, *args)