Commit 8ffb1fbc authored by Toma Susi's avatar Toma Susi
Browse files

Small fixes to finish day 2 reordering.

parent fc80f4d9
Pipeline #340726764 passed with stage
in 4 minutes and 27 seconds
......@@ -80,7 +80,6 @@ the corresponding objects are defined in the code:
wavefunctions
setups
density_and_hamiltonian
planewaves
matrices
communicators
others
......
==========
Planewaves
==========
=============================
Planewaves and exact exchange
=============================
With `N=N_1N_2N_3` grid points: `\br^T=(g_1/N_1,g_2/N_2,g_3/N_3)\mathbf
A`, where `g_c=0,1,...,N_c-1`, we get a plane wave expansion of the wave
......@@ -18,8 +18,7 @@ where the coefficients are given as:
c_{\bk n}(\bG) = \sum_\br e^{-i(\bG+\bk)\cdot\br}\tilde\psi_{\bk n}(\br)
Exact Exchange
==============
**Exact exchange**
From the pair densities:
......
.. _RMM-DIIS:
================================
The residual minimization method
================================
============================
Residual minimization method
============================
Algorithm
---------
......
......@@ -8,4 +8,5 @@ To be filled.
.. toctree::
:maxdepth: 1
introduction_to_paw
\ No newline at end of file
introduction_to_paw
pw_and_exx
......@@ -4,6 +4,15 @@
X-Ray Absorption Spectroscopy (XAS)
===================================
Schematic illustration of XAS (from [Nil04]_):
.. figure:: xas_illustration.png
:width: 250 px
The oscillator strengths are proportional to `|\langle \phi_{1s}|
\mathbf{r} | \psi_n \rangle|^2`, where the one-center expansion of
`\psi_n` for the core-hole atom can be used.
Introduction
============
......
==========
XAS theory
==========
Schematic illustration of XAS (from [Nil04]_):
.. figure:: xas_illustration.png
:width: 250 px
The oscillator strengths are proportional to `|\langle \phi_{1s}|
\mathbf{r} | \psi_n \rangle|^2`, where the one-center expansion of
`\psi_n` for the core-hole atom can be used.
XAS examples
============
==========================
Simulating an XAS spectrum
==========================
First we must create a core hole setup. This can be done with the
:program:`gpaw-setup` command::
......
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