Interface

This subpackage contains the interface to the libcint library.

• 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