Skip to content

tools

Directory actions

More options

Directory actions

More options

Latest commit

 

History

History

tools

Folders and files

NameName
Last commit message
Last commit date

parent directory

..
fcsio
fcsio
 
 
interface
interface
 
 
CMakeLists.txt
CMakeLists.txt
 
 
GenDisplacement.py
GenDisplacement.py
 
 
Makefile
Makefile
 
 
README.md
README.md
 
 
analyze_phonons.cpp
analyze_phonons.cpp
 
 
analyze_phonons.h
analyze_phonons.h
 
 
analyze_phonons.py
analyze_phonons.py
 
 
calcpes.py
calcpes.py
 
 
convert_fc2.py
convert_fc2.py
 
 
dfc2.cpp
dfc2.cpp
 
 
dfc2.h
dfc2.h
 
 
displace.py
displace.py
 
 
extract.py
extract.py
 
 
fc_virtual.cpp
fc_virtual.cpp
 
 
fc_virtual.h
fc_virtual.h
 
 
makedisp_qe.py
makedisp_qe.py
 
 
parse_fcsxml.cpp
parse_fcsxml.cpp
 
 
parse_fcsxml.h
parse_fcsxml.h
 
 
plotband.py
plotband.py
 
 
plotdos.py
plotdos.py
 
 
qe2alm.cpp
qe2alm.cpp
 
 
qe2alm.h
qe2alm.h
 
 
scph_to_qefc.py
scph_to_qefc.py
 
 
taylor.py
taylor.py
 
 

README.md

This directory contains small python scripts and C++ programs which may be used as subsidiary tools.

Python scripts

  • displace.py : Generate input structure files of displaced configurations for VASP, Quantum-ESPRESSO, OpenMX, LAMMPS, and xTAPP.
  • extract.py : Extract atomic displacements, forces, total energies, and effective charges from output files.
  • plotband.py : Visualize phonon bands
  • plotdos.py : Visualize phonon DOS and atom-projected phonon DOS
  • scph_to_qefc.py : Create a new Quantum-ESPRESSO force constant file (*.fc) with anharmonic correction.

To use the scripts, Python environment (+ Numpy) is necessary. Matplotlib is also required for plotband.py and plotdos.py.

To see available options of each script, please run the script with --help option.

C++ scripts (binaries)

  • analyze_phonons.* : Computes (and prints out) phonon lifetimes, mean-free-path, and (cumulative) thermal-conductivity using the .result file as an input
  • qe2alm.* : Converts a Quantum-ESPRESSO force constant file to the ALAMODE XML format.
  • dfc2.* : Create effective harmonic force constant (ALAMODE XML) from input harmonic force constant (XML format) and PREFIX.scph_dfc2.
  • virtual.* : Performs linear interpolation of force constants

To use these code, please edit the Makefile and do make (or use Cmake).