Dump dynamical matrices

Short description

Small utility to extract the dynamical matrices from TDEP, in formats readable by other codes. For the moment the ABINIT DDB format is supported.

Command line options:

Optional switches:

--qpoint_grid value#1 value#2 value#3, -qg value#1 value#2 value#3
default value 26 26 26 Density of q-point mesh for Brillouin zone integrations.
--meshtype value, for value in: 1,2,3,4 default value 1 Type of q-point mesh. 1 Is a Monkhorst-Pack mesh, 2 an FFT mesh and 3 my fancy wedge-based mesh with approximately the same density the grid-based meshes. 4 build the commensurate mesh of an approximately cubic supercell.
--readqpoints
default value .false.
Instead of generating a q-mesh, read it in fractional coordinates from a file called "infile.dynmatqpoints"
--help, -h
Print this help message
--version, -v
Print version

Examples

dump_dynamical_matrices

Long summary

This utility takes the infile.forceconstant hdf5 file, reads it in and converts it to reciprocal space dynamical matrices, then dumps these on a set of q points, either a regular grid or a set of user selected points. The goal is to take renormalized high T TDEP phonon frequencies and eigenvectors and re-use them in other contexts.

Input files

infile.forceconstant