forked from lijiext/lammps
4c71beb024
- include the used tricubic functions directly as static functions - silence compiler warnings - define f2c.h imported data types directly or use C equivalents - since the direct LAPACK API was called and not cLAPACK, declare LAPACK interface and depend only on LAPACK - add proper dependencies - disable automatic minor version number generation. step version manually. - comment out optional spglib functionality by default |
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|---|---|---|
| .. | ||
| Makefile | ||
| README | ||
| disp.cpp | ||
| dynmat.cpp | ||
| dynmat.h | ||
| global.h | ||
| green.cpp | ||
| green.h | ||
| interpolate.cpp | ||
| interpolate.h | ||
| main.cpp | ||
| memory.cpp | ||
| memory.h | ||
| phonon.cpp | ||
| phonon.h | ||
| timer.cpp | ||
| timer.h | ||
| version.h | ||
README
#-------------------------------------------------------------------------------
phana
#
This program reads the binary file created by fix_phonon and helps to
analyse the phonon related information.
#-------------------------------------------------------------------------------
1. Dependencies
The LAPACK library is needed to solve the eigen problems.
http://www.netlib.org/lapack/
Intel MKL can be used as well.
The spglib is optionally needed, enabling one to evaluate the
phonon density of states or vibrational thermal properties
using only the irreducible q-points in the first Brillouin zone,
as well as to evaluate the phonon dispersion curvers with the
automatic mode. Currently, the 1.8.3 version of spglib is used.
It can be obtained from:
http://spglib.sourceforge.net/
2. Compilation
To compile the code, one needs therefore to install the above
libraries and set the paths correctly in the Makefile.
Once this is done, by typing
make
will yield the executable "phana".
3. Unit system
The units of the output frequencies by this code is THz for
LAMMPS units "real", "si", "metal", and "cgs"; in these cases,
the frequencies are $\nu$ instead of $\omega$.
4. Updates
For updates of phana, please check:
http://nes.sjtu.edu.cn/english/research/software.htm
or
https://github.com/lingtikong/phana.git
5. Bug report
If any bug found, please drop a line to: konglt(at)sjtu.edu.cn
#-------------------------------------------------------------------------------
Author: Ling-Ti Kong, konglt(at)sjtu.edu.cn
Oct 2015