Commit 94f10612 authored by Marco Govoni's avatar Marco Govoni

Updated documentation

parent 5d73d7de
......@@ -17,8 +17,10 @@ Developers
- Sijia Dong (Argonne National Laboratory)
- Marco Govoni (Argonne National Laboratory and University of Chicago)
- He Ma (University of Chicago)
- Yu Jin (University of Chicago)
- Nan Sheng (University of Chicago)
- Han Yang (University of Chicago)
- Wenzhe Yu (Argonne National Laboratory)
Contributors
------------
......@@ -35,7 +37,10 @@ Former Developers
-----------------
- Nicholas Brawand (2016-2018)
- Sijia Dong (2019-2020)
- Matteo Gerosa (2017-2018)
- Lan Huang (2019-2020)
- He Ma (2017-2020)
- Ryan McAvoy (2017-2018)
- Ngoc Linh Nguyen (2017-2018)
- Peter Scherpelz (2016-2018)
......
......@@ -60,7 +60,7 @@ master_doc = 'index'
# General information about the project.
project = data["name"]
copyright = u'2020, Marco Govoni'
copyright = u'2021, Marco Govoni'
author = u'Marco Govoni'
# The version info for the project you're documenting, acts as replacement for
......@@ -311,6 +311,5 @@ texinfo_documents = [
#texinfo_no_detailmenu = False
intersphinx_mapping = {
'python': ('https://docs.python.org/3.6', None),
'pymongo': ('https://api.mongodb.com/python/current/', None)
'python': ('https://docs.python.org/3.6', None)
}
......@@ -4,7 +4,9 @@
Installation
============
In order to install WEST you need to download the `QuantumEspresso 6.1 <https://gitlab.com/QEF/q-e/-/archive/qe-6.1.0/q-e-qe-6.1.0.tar>`_.
In order to install WEST you need to download the `QuantumEspresso 6.1.0 <https://gitlab.com/QEF/q-e/-/archive/qe-6.1.0/q-e-qe-6.1.0.tar>`_.
To compute absorption spectra (BSE), you also need to download and install `Qbox <http://qboxcode.org>`_.
`QuantumEspresso <http://www.quantum-espresso.org/>`_ (QE) is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale, based on density-functional theory (DFT), plane waves (PW), and pseudopotentials (PP).
Configure QuantumEspresso by running the ``configure`` script that comes with the QE distribution. WEST requires `MPI <https://en.wikipedia.org/?title=Message_Passing_Interface>`_ support (`ScaLAPACK <http://www.netlib.org/scalapack/>`_ and `OpenMP <http://openmp.org/>`_ support is also recommended, but optional). If all the environment variables (compilers, libraries etc.) have been set according to the QE configure guide, this would simply be:
......
......@@ -531,7 +531,7 @@ wfreq_control
* - **Default**
- 204
* - **Description**
- Number of frequecies used to plot the spectral function (runlevel "P"), sampling the interval [-ecut_spectralf[0],ecut_spectralf[1]].
- Number of frequecies used to plot the spectral function (runlevel "P"), sampling the interval [ecut_spectralf[0],ecut_spectralf[1]].
|
......
......@@ -5,11 +5,13 @@ Overview
**WEST** (Without Empty STates) is a massively parallel software for large scale electronic structure calculations within many-body perturbation theory.
Features:
Features:
- GW (full-frequency)
- BSE *under development*
- electron-phonon *under development*
- GW self-energy (full-frequency)
- Absorption spectra (BSE) in *beta-release*
- Electron-phonon *under development*
- Quantum embedding (QDET) *under development*
- GPU-porting *under development*
.. seealso::
**WESTpy** is a Python package, designed to assist users of the WEST code in pre- and post-process massively parallel calculations. Click `here <http://www.west-code.org/doc/westpy/latest/>`_ to know more.
......@@ -4,7 +4,7 @@
"cell_type": "markdown",
"metadata": {},
"source": [
"This tutorial can be downloaded [link](http://greatfire.uchicago.edu/west-public/West/raw/master/doc/tutorials/west_100.ipynb)."
"This tutorial can be downloaded [link](http://greatfire.uchicago.edu/west-public/West/raw/master/Doc/tutorials/west_100.ipynb)."
]
},
{
......@@ -26,6 +26,7 @@
"metadata": {},
"source": [
"The GW workflow involves three sequental steps: \n",
"\n",
"- Step 1: Ground State\n",
"- Step 2: Screening\n",
"- Step 3: Quasiparticle corrections\n",
......
......@@ -4,7 +4,7 @@
"cell_type": "markdown",
"metadata": {},
"source": [
"This tutorial can be downloaded [link](http://greatfire.uchicago.edu/west-public/West/raw/master/doc/tutorials/west_200.ipynb)."
"This tutorial can be downloaded [link](http://greatfire.uchicago.edu/west-public/West/raw/master/Doc/tutorials/west_200.ipynb)."
]
},
{
......@@ -18,9 +18,7 @@
"cell_type": "markdown",
"metadata": {},
"source": [
"We analyze the frequency dependent self-energy and understand the difference between the solution of the Quasiparticle equation with or without first-order expansion of the self-energy in the frequency domain. \n",
"\n",
"In particular we want to compare the following solutions to the quasiparticle equation: \n",
"We analyze the frequency dependency of the GW self-energy, by exploring two ways of solving the Quasiparticle equation: \n",
"\n",
"- without linearization \n",
"\n",
......@@ -41,7 +39,7 @@
"cell_type": "markdown",
"metadata": {},
"source": [
"After doing step 1 and step 2 of the [1.0 Tutorial](http://greatfire.uchicago.edu/west-public/West/raw/master/doc/tutorials/west_200.ipynb), we download the following file: "
"After completing step 1 and step 2 of the [1.0 Tutorial](http://greatfire.uchicago.edu/west-public/West/raw/master/doc/tutorials/west_200.ipynb), we download the following file: "
]
},
{
......@@ -118,7 +116,7 @@
"source": [
"The output file ``wfreq.out`` contains information about the calculation of the GW self-energy, and the corrected electronic structure can be found in the file ``<west_prefix>.wfreq.save/wfreq.json``.\n",
"\n",
"Below we show how to load, print, and plot the frequency-dependent quasiparticle corrections. "
"Below we show how to load and plot the frequency-dependent quasiparticle corrections. "
]
},
{
......@@ -240,6 +238,13 @@
" plt.show()"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"We see that `eqpLin` (green dotted line) and `eqpSec` (blue dotted line) correspond to the solution of the Quasiparticle equation with and without linearization of the frequency dependency, respectively."
]
},
{
"cell_type": "code",
"execution_count": null,
......
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