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# Relaxed Selected Excitation (RelaxSE)
--------------------------------------------------

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The RelaxSE project is distributed under LGPL. 

In agreement with the Intergovernmental Convention of the ILL, this software cannot be used
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in military applications.

Copyright (C) 2016-2021  Institut Laue-Langevin (ILL), Grenoble, FRANCE
                         Institut Neel - CNRS-UPR2940 (CNRS), Grenoble, FRANCE

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Authors: 
* Elisa REBOLINI (ILL)             rebolini@ill.fr
* Marie-Bernadette LEPETIT (CNRS)  Marie-Bernadette.Lepetit@neel.cnrs.fr
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RelaxSE is free software; you can redistribute it and/or
modify it under the terms of the GNU Lesser General Public
License as published by the Free Software Foundation; either
version 3.0 of the License, or (at your option) any later version.

RelaxSE is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
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
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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)
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Installation
------------
RelaxSE is configured with [CMake](https://cmake.org) through the `configure` script
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0. Dependencies
    * cmake (>3.5) 
    * python (>3.4)
    * fortran compiler (gfortran or ifort)
    * OpenMP and/or MPI for parallel compilation
    * blas and lapack libraries
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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

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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
```
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3. Compile with `make`
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```
cd buildname
make
make test
``` 

**Compilation options**
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CC=`which gcc` CXX=`which g++` FC=`which gfortran` ./configure --build-type Debug builddir
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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