Code to compute the dynamical matrix based on dump info.
Usage:
d2p control-file dump-file
The control file defines some parameters needed by the code,
and should be written in the format of:
para-name value(s)
Any unknown line is skipped. The available para-names are:
1) units value
defines the unit system used, can take any value that LAMMPS allows;
by default, value = lj.
2) sysdim value
defines the dimension of the lattice; by default, value = 3.
3) temperature value
defines the temperature at which MD is carried out; in temperature unit.
Must be provided.
4) mass type value
defines the mass for each type, with a syntax of:
mass type number
in mass unit. Must be provided.
5) mapfile value
defines the file that carries the mapping info; by default, value = map.in.
6) prefix value
defines the prefix of all output files, by default: value = phonon.
7) nskip value
defines the number of frames to be skipped, by default: value = 0.
One or more LAMMPS atom dump files can be supplied.
The generated binary file is the same as that by fix-phonon in LAMMPS,
one can analyze it use the ``phana'' code.
FFTW3 is required by this code.