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>`_.
`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:
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:
$ git clone -b 'v4.2.1' --single-branch --depth 1 http://greatfire.uchicago.edu/west-public/West.git West
$ ./configure
$ ./configure
.. note::
Note that since v4.0.0 WEST requires dynamic linking and python3.
.. note::
Note that since v4.0.0 WEST requires dynamic linking and Python3.
It's now time to create the ``pw.x``, ``wstat.x``, ``wfreq.x``, and ``westpp.x`` executables by doing:
.. code-block:: bash
.. code-block:: bash
$ cd QEdir
$ make pw
...
...
@@ -31,7 +31,7 @@ It's now time to create the ``pw.x``, ``wstat.x``, ``wfreq.x``, and ``westpp.x``
You have succefully installed QuantumEspresso and WEST if you see the executables ``pw.x``, ``wstat.x``, ``wfreq.x``, and ``westpp.x`` created in the QEdir/bin directory.
.. code-block:: bash
.. code-block:: bash
$ ls QEdir/bin/
pw.x
...
...
@@ -40,7 +40,7 @@ You have succefully installed QuantumEspresso and WEST if you see the executable
westpp.x
... (other content) ...
Congratulations, you are all set for running QuantumEspresso and WEST!
Congratulations, you are all set for running QuantumEspresso and WEST!
make conf PYT=python3 PYT_LDFLAGS="`python3-config --ldflags --embed`"
make all
To use the script do:
.. code-block:: bash
$ bash build_west.sh
Running WEST Jobs
~~~~~~~~~~~~~~~~~
The following is an example executable script `run_west.sh` to run the `wstat.x` WEST executable on two nodes of Cori (Haswell partition) with 32 MPI ranks per node. The <project_name> must be replaced with an active project allocation.
make conf PYT=python3 PYT_LDFLAGS="`python3-config --ldflags --embed`"
make all
To use the script do:
.. code-block:: bash
$ bash build_west.sh
Running WEST Jobs
~~~~~~~~~~~~~~~~~
The following is an example executable script `run_west.sh` to run the `wstat.x` WEST executable on two nodes of the `broadwl` partition with 28 MPI ranks per node.
make conf PYT=python3 PYT_LDFLAGS="`python3-config --ldflags --embed`"
sed -i 's/-L.*config-3.8-x86_64-linux-gnu //' west_make.inc
make all
To use the script do:
.. code-block:: bash
$ bash build_west.sh
Running WEST Jobs
~~~~~~~~~~~~~~~~~
The following is an example executable script `run_west.sh` to run the `wstat.x` WEST executable on two nodes of Midway3 with 32 MPI ranks per node. The <project_name> and <account_name> must be replaced with an active project allocation.
make conf PYT=python3 PYT_LDFLAGS="`python3-config --ldflags`"
make all
To use the script do:
make conf PYT=python3 PYT_LDFLAGS="`python3-config --ldflags --embed`"
make all
To use the script do:
.. code-block:: bash
.. code-block:: bash
$ bash build_west.sh
...
...
@@ -46,7 +52,7 @@ Running WEST Jobs
The following is an example executable script `run_west.sh` to run the `wstat.x` WEST executable on two nodes of Theta with 64 MPI ranks per node. The <project_name> must be replaced with an active project allocation.
.. code-block:: bash
.. code-block:: bash
$ cat run_west.sh
#!/bin/bash
...
...
@@ -62,28 +68,28 @@ The following is an example executable script `run_west.sh` to run the `wstat.x`
For more information, visit the ALCF user guide (`https://www.alcf.anl.gov/user-guides/xc40-system-overview <https://www.alcf.anl.gov/user-guides/xc40-system-overview/>`_).
For more information, visit the `ALCF user guide <https://www.alcf.anl.gov/user-guides/xc40-system-overview/>`_.
The complete **WEST** reference for input parameters.
The complete **WEST** reference for input parameters.
.. contents:: :local:
:depth: 1
.. note::
Not all input parameters listed below are mandatory. Check :ref:`quickreference` or :ref:`tutorial` pages to see examples of input files.
.. note::
Not all input parameters listed below are mandatory. Check :ref:`quickreference` or :ref:`tutorial` pages to see examples of input files.
.. 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.
.. seealso::
The input file is given according to the YAML Notation (`https://yaml.org/ <https://yaml.org//>`_).
The input file is given according to the YAML Notation (`https://yaml.org/ <https://yaml.org//>`_).
|
...
...
@@ -48,7 +48,7 @@ input_west
* - **Default**
- "west"
* - **Description**
- Prefix prepended to the WEST save and restart folders.
- Prefix prepended to the WEST save and restart folders.
.. data:: outdir
...
...
@@ -62,8 +62,8 @@ input_west
* - **Default**
- "./"
* - **Description**
- Directory for: input, temporary, and output files.
- Directory for: input, temporary, and output files.
|
...
...
@@ -86,8 +86,8 @@ wstat_control
- "S" : Start from scratch.
- "R" : Restart from an interrupted run. You should restart with the same number of cores, and images.
- "E" : Calculation of the response is external, i.e. outsourced to a server.
- "E" : Calculation of the response is external, i.e. outsourced to a server.
.. data:: n_pdep_eigen
...
...
@@ -284,7 +284,7 @@ wfreq_control
- "XWO" : Compute the optical properties.
- "XWGQP" : Compute the QP corrections, and plot spectral functions.
- "XWGQOP" : Compute all.
.. data:: n_pdep_eigen_to_use
...
...
@@ -382,7 +382,7 @@ wfreq_control
* - **Type**
- float
* - **Default**
- dynamically se to the cutoff energy of the density, read from the ground state
- dynamically set to the cutoff energy of the density, read from the ground state
* - **Description**
- Cutoff for the imaginary frequencies (in Ry).
...
...
@@ -568,7 +568,7 @@ westpp_control
- "C"
* - **Description**
- Available options for the output fortmat are:
- "c" : Cube.
- "x" : Planar average yz.
- "y" : Planar average xz.
...
...
@@ -679,5 +679,5 @@ server_control
- The document is serialized into a JSON string and passed to the server (see `West/Pytools/west_clientserver.py`).
This tutorial can be downloaded [link](http://greatfire.uchicago.edu/west-public/West/raw/master/doc/tutorials/west_100.ipynb).
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# 1.0 Getting Started: GW calculation
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In order to compute the GW electronic structure of the silane molecule you need to run `pw.x`, `wstat.x` and `wfreq.x` in sequence.
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## Step 1: Ground State
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The ground state electronic structure of silane molecule with [QuantumEspresso](https://www.quantum-espresso.org/) is obtained by running `pw.x`. The pseudopotential files for **Si** and **H** in UPF format can be downloaded from: [QE-PP](https://www.quantum-espresso.org/pseudopotentials) database, or from [SG15](http://www.quantum-simulation.org/potentials/sg15_oncv/upf/) database. Check out the `pw.x`[input description](https://www.quantum-espresso.org/Doc/INPUT_PW.html) in order to generate an input file for QuantumEspresso called `pw.in`.
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Download these files in your current working directory: