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......@@ -16,4 +16,3 @@ Things to work on:
* Implement forces.
* Self-consistent k-point calculations.
* Hybrids with range separated Coulomb interaction (HSE).
......@@ -4,13 +4,20 @@
Exact exchange
==============
**THIS PAGE IS PARTLY OUTDATED**
Currently we have two implementations of exact exchange:
.. Can one define what is outdated?
.. Fractional occupations are fixed by now
1) :git:`~gpaw/xc/hybrid.py`: Can handle Gamma-point only
calculations self-consistently (for molecules and large cells).
Inclusion of the non-local Fock operator as an exchange-correclation
functional is an experimental feature in gpaw.
2) :git:`~gpaw/xc/exx.py`: Can handle k-points, but not
self-consitently.
.. contents::
Self-consistent finite-difference implementation
================================================
The current implementation *lacks* the following features:
......@@ -105,6 +112,16 @@ the IVOs:
.. literalinclude:: rsf_ivo_nacl.py
Non self-consistent plane-wave implementation
=============================================
See this tutorial: :ref:`pbe0_tut`.
.. autoclass:: gpaw.xc.exx.EXX
:members:
.. [AB98] C. Adamo and V. Barone.
*Toward Chemical Accuracy in the Computation of NMR Shieldings: The PBE0
Model.*.
......
......@@ -18,6 +18,9 @@ Git master branch
* How to do :ref:`ehrenfest` has now been documented.
* Non self-consistent hybrid functional calculations can now be continued if
they run out of time. See :meth:`gpaw.xc.exx.EXX.calculate`.
Version 1.5.1
=============
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