Module reference

The following modules are contained with tad_libcint.

• Basis
• Basis: Datastructures
• AtomCGTOBasis
  • AtomCGTOBasis.atomz
  • AtomCGTOBasis.bases
  • AtomCGTOBasis.pos
• CGTOBasis
  • CGTOBasis.alphas
  • CGTOBasis.angmom
  • CGTOBasis.coeffs
  • CGTOBasis.normalized
  • CGTOBasis.wfnormalize_()
• Interface
• Integrals
• Integrals: Utility
• gather_at_dims()
• get_integrals()
• Interface: Symmetry
• Symmetry: Base Class
• BaseSymmetry
  • BaseSymmetry.code
  • BaseSymmetry.get_reduced_shape()
  • BaseSymmetry.reconstruct_array()
• Symmetry: S1
• S1Symmetry
  • S1Symmetry.code
  • S1Symmetry.get_reduced_shape()
  • S1Symmetry.reconstruct_array()
• Interface: Integrals
• Intor
  • Intor.calc()
• Interface: Integral Namemanager
• IntorNameManager
  • IntorNameManager.fullname
  • IntorNameManager.get_comp_permute_path()
  • IntorNameManager.get_ft_intgl_name()
  • IntorNameManager.get_intgl_components_shape()
  • IntorNameManager.get_intgl_deriv_namemgr()
  • IntorNameManager.get_intgl_deriv_newaxispos()
  • IntorNameManager.get_intgl_name()
  • IntorNameManager.get_intgl_symmetry()
  • IntorNameManager.get_nbasis()
  • IntorNameManager.get_transpose_path_to()
  • IntorNameManager.int_type
  • IntorNameManager.join_name()
  • IntorNameManager.op_comp
  • IntorNameManager.op_ndim
  • IntorNameManager.ops_name
  • IntorNameManager.order
  • IntorNameManager.rawop_comp
  • IntorNameManager.rawop_ndim
  • IntorNameManager.rawopname
  • IntorNameManager.sep_name
  • IntorNameManager.shortname
  • IntorNameManager.split_name()
• Interface: Utility
• NDIM
• int2ctypes()
• np2ctypes()
• Interface: Libcint Wrapper
• LibcintWrapper
  • LibcintWrapper.ao_idxs()
  • LibcintWrapper.ao_to_atom()
  • LibcintWrapper.ao_to_shell()
  • LibcintWrapper.atm_bas_env
  • LibcintWrapper.atombases
  • LibcintWrapper.centre_on_r()
  • LibcintWrapper.fracz
  • LibcintWrapper.full_angmoms
  • LibcintWrapper.full_ao_to_atom
  • LibcintWrapper.full_ao_to_shell
  • LibcintWrapper.full_shell_to_aoloc
  • LibcintWrapper.get_uncontracted_wrapper()
  • LibcintWrapper.hermitian
  • LibcintWrapper.nao()
  • LibcintWrapper.natoms
  • LibcintWrapper.ngauss_at_shell
  • LibcintWrapper.params
  • LibcintWrapper.parent
  • LibcintWrapper.shell_idxs
  • LibcintWrapper.spherical
• Loaders
• LazyLoader: Modules
• attach_module()
• LazyLoader: Shared Objects
• LazySharedLibraryLoader
  • LazySharedLibraryLoader.lib
  • LazySharedLibraryLoader.name
  • LazySharedLibraryLoader.path
• Typing
• Typing: Builtins
• Protocol
• TypeVar
• Typing: Compatibility
• Callable
• Sequence
  • Sequence.count()
  • Sequence.index()
• Typing: PyTorch
• Tensor
  • Tensor.align_to()
  • Tensor.backward()
  • Tensor.detach()
  • Tensor.detach_()
  • Tensor.dim_order()
  • Tensor.eig()
  • Tensor.index()
  • Tensor.is_shared()
  • Tensor.istft()
  • Tensor.lstsq()
  • Tensor.lu()
  • Tensor.module_load()
  • Tensor.norm()
  • Tensor.refine_names()
  • Tensor.register_hook()
  • Tensor.register_post_accumulate_grad_hook()
  • Tensor.reinforce()
  • Tensor.rename()
  • Tensor.rename_()
  • Tensor.resize()
  • Tensor.resize_as()
  • Tensor.share_memory_()
  • Tensor.solve()
  • Tensor.split()
  • Tensor.stft()
  • Tensor.storage()
  • Tensor.storage_type()
  • Tensor.symeig()
  • Tensor.to_sparse_coo()
  • Tensor.unflatten()
  • Tensor.unique()
  • Tensor.unique_consecutive()
• API