.. : PyBEST: Pythonic Black-box Electronic Structure Tool : Copyright (C) 2016-- The PyBEST Development Team : : This file is part of PyBEST. : : PyBEST is free software; you can redistribute it and/or : modify it under the terms of the GNU General Public License : as published by the Free Software Foundation; either version 3 : of the License, or (at your option) any later version. : : PyBEST is distributed in the hope that it will be useful, : but WITHOUT ANY WARRANTY; without even the implied warranty of : MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the : GNU General Public License for more details. : : You should have received a copy of the GNU General Public License : along with this program; if not, see : -- .. _hamiltonian_list_of_ints: List of Supported One- and Two-Electron Integrals ################################################# .. note:: Attribute names in the :py:class:`~pybest.io.iodata.IOData` container are unique and cannot be repeated. The object labels, on the other hand, are for book-keeping only and are assigned according to their specific type (thus, they can be repeated) One-electron integrals ====================== +-----------------------+--------------------------------------+-----------------------------------------------------+-----------------------+ | | Object | attribute name in | object type | label | | | :py:class:`~pybest.io.iodata.IOData` | | | +=======================+======================================+=====================================================+=======================+ | | kinetic energy | kin | :py:class:`~pybest.linalg.dense.DenseTwoIndex` | kin | | | integrals | | | | +-----------------------+--------------------------------------+-----------------------------------------------------+-----------------------+ | | nuclear attraction | ne | :py:class:`~pybest.linalg.dense.DenseTwoIndex` | ne | | | integrals | | | | +-----------------------+--------------------------------------+-----------------------------------------------------+-----------------------+ | | nuclear repulsion | nn | ``float`` | nn | | | integrals | | | | +-----------------------+--------------------------------------+-----------------------------------------------------+-----------------------+ | | integral for | external_pc | ``float`` | external_pc | | | interaction of | | | | | | point charges and | | | | | | nuclei | | | | +-----------------------+--------------------------------------+-----------------------------------------------------+-----------------------+ | | integral for | pc | :py:class:`~pybest.linalg.dense.DenseTwoIndex` | pc | | | interaction of | | | | | | point charges and | | | | | | electrons | | | | +-----------------------+--------------------------------------+-----------------------------------------------------+-----------------------+ | | static embedding | emb | | emb | | | potential integrals | | :py:class:`~pybest.linalg.dense.DenseTwoIndex` | | +-----------------------+--------------------------------------+-----------------------------------------------------+-----------------------+ | | pVp integrals | pVp | :py:class:`~pybest.linalg.dense.DenseTwoIndex` | pVp | | | | | | | +-----------------------+--------------------------------------+-----------------------------------------------------+-----------------------+ | | pPCp integrals | pPCp | :py:class:`~pybest.linalg.dense.DenseTwoIndex` | pPCp | | | (PC: point charges) | | | | +-----------------------+--------------------------------------+-----------------------------------------------------+-----------------------+ | | Douglas-Kroll-Hess | dkh | :py:class:`~pybest.linalg.dense.DenseTwoIndex` | dkh | | | transformed ints | | | | | | - 2nd order | | | | +-----------------------+--------------------------------------+-----------------------------------------------------+-----------------------+ | | electric dipole ints| - mux | :py:class:`~pybest.linalg.dense.DenseTwoIndex` | - mux | | | - :math:`\mu_x` | - muy | | - muy | | | - :math:`\mu_y` | - muz | | - muz | | | - :math:`\mu_z` | | | | +-----------------------+--------------------------------------+-----------------------------------------------------+-----------------------+ | | electric qudrupole | - mux | :py:class:`~pybest.linalg.dense.DenseTwoIndex` | - mux | | | integrals | - mux | | - mux | | | - :math:`\mu_x` | - muy | | - muy | | | - :math:`\mu_y` | - muz | | - muz | | | - :math:`\mu_z` | - muxx | | - muxx | | | - :math:`\mu_{xx}` | - muxy | | - muxy | | | - :math:`\mu_{xy}` | - muxz | | - muxz | | | - :math:`\mu_{xz}` | - muyy | | - muyy | | | - :math:`\mu_{yy}` | - muyz | | - muyz | | | - :math:`\mu_{yz}` | - muzz | | - muzz | | | - :math:`\mu_{zz}` | | | | +-----------------------+--------------------------------------+-----------------------------------------------------+-----------------------+ | | Hubbard hopping | t | :py:class:`~pybest.linalg.dense.DenseTwoIndex` | kin | | | term | | | | +-----------------------+--------------------------------------+-----------------------------------------------------+-----------------------+ Two-electron integrals ====================== +-----------------------+--------------------------------------+-----------------------------------------------------+-----------------------+ | | Object | attribute name in | object type | label | | | :py:class:`~pybest.io.iodata.IOData` | | | +=======================+======================================+=====================================================+=======================+ | | electron repulsion | eri | :py:class:`~pybest.linalg.dense.DenseFourIndex` | eri | | | integrals | +-----------------------------------------------------+-----------------------+ | | | :py:class:`~pybest.linalg.cholesky.CholeskyIndex` | cd-eri | +-----------------------+--------------------------------------+-----------------------------------------------------+-----------------------+ | | Hubbard on-site | u | :py:class:`~pybest.linalg.dense.DenseFourIndex` | eri | | | repulsion term | | | | +-----------------------+--------------------------------------+-----------------------------------------------------+-----------------------+