:mod:`dft` --- Density functional theory
.. module:: dft :synopsis: Density functional theory
The :mod:`dft` module implements Kohn-Sham density functional theory. Also see :mod:`scf`.
- :source:`examples/dft/00-simple_dft.py`
- :source:`examples/dft/02-gks.py`
- :source:`examples/dft/10-glycine.py`
- :source:`examples/dft/11-grid_scheme.py`
- :source:`examples/dft/12-camb3lyp.py`
- :source:`examples/dft/13-rsh_dft.py`
- :source:`examples/dft/20-density_fitting.py`
- :source:`examples/dft/21-x2c.py`
- :source:`examples/dft/22-newton.py`
- :source:`examples/dft/23-decorate_scf.py`
- :source:`examples/dft/24-custom_xc_functional.py`
- :source:`examples/dft/24-define_xc_functional.py`
- :source:`examples/dft/30-ao_value_on_grid.py`
- :source:`examples/dft/31-xc_value_on_grid.py`
- :source:`examples/dft/32-broken_symmetry_dft.py`
- :source:`examples/dft/32-xcfun_as_default.py`
- :source:`examples/dft/33-nlc_functionals.py`
.. automodule:: pyscf.dft :members:
.. automodule:: pyscf.dft.rks :members:
.. automodule:: pyscf.dft.uks :members:
.. automodule:: pyscf.dft.roks :members:
.. automodule:: pyscf.dft.gks :members:
.. automodule:: pyscf.dft.gks_symm :members:
.. automodule:: pyscf.dft.rks_symm :members:
.. automodule:: pyscf.dft.uks_symm :members:
.. automodule:: pyscf.dft.gen_lib_xc_param :members:
.. automodule:: pyscf.dft.gen_xcfun_param :members:
.. automodule:: pyscf.dft.libxc :members:
.. automodule:: pyscf.dft.dks :members:
.. automodule:: pyscf.dft.radi :members:
.. automodule:: pyscf.dft.gen_grid :members:
.. automodule:: pyscf.dft.numint :members:
.. automodule:: pyscf.dft.vxc :members:
.. automodule:: pyscf.dft.xcfun :members:
.. automodule:: pyscf.dft.xc :members: