Commit 55e1f970 authored by Elisa Rebolini's avatar Elisa Rebolini
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Update README.md

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# relaxse-code
--------------------------------------------------
# Relaxed Selected Excitation (RelaxSE)
--------------------------------------------------
The RelaxSE project is distributed under LGPL. In agreement with the
Intergovernmental Convention of the ILL, this software cannot be used
The RelaxSE project is distributed under LGPL.
In agreement with the Intergovernmental Convention of the ILL, this software cannot be used
in military applications.
Copyright (C) 2016-2021 Institut Laue-Langevin (ILL), Grenoble, FRANCE
Institut Neel - CNRS-UPR2940 (CNRS), Grenoble, FRANCE
Authors: Elisa REBOLINI (ILL) rebolini@ill.fr
Marie-Bernadette LEPETIT (CNRS) Marie-Bernadette.Lepetit@neel.cnrs.fr
Authors:
* Elisa REBOLINI (ILL) rebolini@ill.fr
* Marie-Bernadette LEPETIT (CNRS) Marie-Bernadette.Lepetit@neel.cnrs.fr
RelaxSE is free software; you can redistribute it and/or
modify it under the terms of the GNU Lesser General Public
......@@ -24,31 +24,67 @@ MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
Lesser General Public License for more details.
You should have received a copy of the GNU Lesser General Public
License along with this library; if not, see <http://www.gnu.org/licenses/>.
License along with this software; if not, see <http://www.gnu.org/licenses/>.
**Latest references**
* Rebolini, Elisa, and Marie-Bernadette Lepetit. "For an ab initio calculation of the magnetic excitations: RelaxSE!."
*J. Chem. Phys.* **154** (2021) 164116.
[doi:10.1063/5.0045672](https://doi.org/10.1063/5.0045672)
---
# Compilation
---
Installation
------------
RelaxSE is configured with [CMake](https://cmake.org) through the `configure` script
## Dependencies
- cmake (>3.5) python (>3.4)
- fortran compiler (gfortran or ifort)
- OpenMP and/or MPI for parallel compilation
- blas and lapack libraries
0. Dependencies
* cmake (>3.5)
* python (>3.4)
* fortran compiler (gfortran or ifort)
* OpenMP and/or MPI for parallel compilation
* blas and lapack libraries
NB: for linux it might be necessary to make a symlink for blas and lapack
ln -s libblas.so.3 libblas.a
ln -s liblapack.so.3 liblapack.a
## Configure
- ./configure buildname
- cd buildname
- make
1. Clone the repository:
```
git clone https://code.ill.fr/relaxse/relaxse-code
```
2. Run the `configure` script (options are printed by `configure --help`)
```
./configure buildname
```
## Running
- INPUT, file.ref0, file.TraInt, file.TraOne in the same directory
- relaxse.x
3. Compile with `make`
## Compilation options
```
cd buildname
make
make test
```
**Compilation options**
CC=`which gcc` CXX=`which g++` FC=`which gfortran` ./configure --build-type Debug builddir
Running
-------
1. Create a directory containing all input files:
INPUT, file.ref0, file.TraInt, file.TraOne
2. Lauch the code
```
./relaxse.x
```
Documentation
-------------
The documentation can be found in the [`doc`](https://code.ill.fr/relaxse/relaxse-code/-/tree/master/doc) directory.
Help
----
If you have any problems or questions, you can use
the [Issues](/../issues) page
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