Python mol_ft_ao примеры использования

Пример #1

Файл: ft_ao.py Проект: berquist/pyscf

def ft_ao(mol, Gv, shls_slice=None,
          invh=None, gxyz=None, gs=None, kpt=numpy.zeros(3), verbose=None):
    if abs(kpt).sum() < 1e-9:
        return mol_ft_ao(mol, Gv, shls_slice, invh, gxyz, gs, verbose)
    else:
        kG = Gv + kpt
        return mol_ft_ao(mol, kG, shls_slice, None, None, None, verbose)

Пример #2

Файл: ft_ao.py Проект: MSwenne/BEP

def ft_ao(mol, Gv, shls_slice=None, b=None,
          gxyz=None, Gvbase=None, kpt=numpy.zeros(3), verbose=None):
    if gamma_point(kpt):
        return mol_ft_ao(mol, Gv, shls_slice, b, gxyz, Gvbase, verbose)
    else:
        kG = Gv + kpt
        return mol_ft_ao(mol, kG, shls_slice, None, None, None, verbose)

Пример #3

def ft_ao(mol,
          Gv,
          shls_slice=None,
          b=None,
          gxyz=None,
          Gvbase=None,
          kpt=numpy.zeros(3),
          verbose=None):
    if abs(kpt).sum() < 1e-9:
        return mol_ft_ao(mol, Gv, shls_slice, b, gxyz, Gvbase, verbose)
    else:
        kG = Gv + kpt
        return mol_ft_ao(mol, kG, shls_slice, None, None, None, verbose)