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:mod:`mcpdft` --- Multi-configuration pair-density functional theory

.. module:: mcpdft
   :synopsis: Multi-configuration pair-density functional theory

The :mod:`mcpdft` module implements multi-configuration pair-density functional theory.

Examples

  • :source:`examples/mcpdft/00-simple_mcpdft.py`
  • :source:`examples/mcpdft/01-different_functionals.py`
  • :source:`examples/mcpdft/02-hybrid_functionals.py`
  • :source:`examples/mcpdft/03-metaGGA_functionals.py`
  • :source:`examples/mcpdft/11-grid_scheme.py`
  • :source:`examples/mcpdft/15-state_average.py`
  • :source:`examples/mcpdft/16-multi_state.py`
  • :source:`examples/mcpdft/41-state_average.py`
  • :source:`examples/mcpdft/42-linearized-pdft.py`
  • :source:`examples/mcpdft/43-multi_state_mix.py`

Program reference

.. automodule:: pyscf.mcpdft
   :members:


.. automodule:: pyscf.mcpdft.mcpdft
   :members:


.. automodule:: pyscf.mcpdft._dms
   :members:


.. automodule:: pyscf.mcpdft.otpd
   :members:


.. automodule:: pyscf.mcpdft.otfnal
   :members:


.. automodule:: pyscf.mcpdft._libxc
   :members:


.. automodule:: pyscf.mcpdft.tfnal_derivs
   :members:


.. automodule:: pyscf.mcpdft.pdft_eff
   :members:


.. automodule:: pyscf.mcpdft.pdft_veff
   :members:


.. automodule:: pyscf.mcpdft.pdft_feff
   :members:


.. automodule:: pyscf.mcpdft.mspdft
   :members:


.. automodule:: pyscf.mcpdft.cmspdft
   :members:


.. automodule:: pyscf.mcpdft.xmspdft
   :members:


.. automodule:: pyscf.mcpdft.lpdft
   :members:


.. automodule:: pyscf.mcpdft.chkfile
   :members: