/thermo_pw

Ab-initio computation of material properties. This a mirror of the main site github.com/dalcorso/thermo_pw

Primary LanguageFortranGNU General Public License v2.0GPL-2.0

This is the distribution of the thermo_pw package. This program is
a driver to compute the physical properties of materials, using 
Quantum ESPRESSO (QE) (see http://www.quantum-espresso.org) routines 
as the underlying engine.

Thermo_pw reads the same input as the pw.x code of QE and produces postscript 
figures of some material properties. While less flexible than QE, 
for properties such as the electronic band structures, the phonon 
dispersions, or the harmonic and anharmonic thermodynamic quantities, 
it is simpler to use and faster to learn. Moreover it can run in parallel 
creating several images of itself, carrying out asynchronous tasks.
See Doc/tutorial.pdf for an overview of the possibilities of the code
and the file Doc/user_guide.pdf for a detailed description of all its options. 

Quick installation instructions:

Put this directory inside the main Quantum ESPRESSO (QE) directory.
Enter here and type 

make join_qe

Go again in the main QE directory and type

./configure
make thermo_pw

Now you should have the file thermo_pw.x in the QE/bin directory and
you can run the examples.

Complete installation instructions and short description of the
functionalities: See the Doc/user_guide.pdf.

Uninstal:
Enter in this directory and type
make leave_qe
Then remove this directory.

NB: This code substitutes the main Makefile, and the files install/makedeps.sh 
and install/plugins_makefile of the QE distribution. Only after typing 
make leave_qe the original files are copied in the QE distribution. If
you just remove the thermo_pw directory the files of QE package remain 
modified.

All the material included in this distribution is free software;
you can redistribute it and/or modify it under the terms of the GNU
General Public License as published by the Free Software Foundation;
either version 2 of the License, or (at your option) any later version.

These programs are distributed in the hope that they will be useful, but
WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY
or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
for more details.

You should have received a copy of the GNU General Public License along
with this program; if not, write to the Free Software Foundation, Inc.,
675 Mass Ave, Cambridge, MA 02139, USA.