msg-byu / kgridgen

Generator for Generalized Regular k-point grids

kgridGen

Generator for k-point grids.

This code takes a general, integer multiple (3x3 matrix) of the reciprocal lattice vectors and generates a corresponding integration grid. The code can also generate the symmetrically distinct kpoints of the full list, with their corresponding weights. Arbitrary shifts of the k-grid generating vectors are also allowed.

To compile the FORTRAN library.

First we need a clean copy of symlib (https://github.com/msg-byu/symlib/).

git clone [email protected]:msg-byu/symlib.git
cd symlib/src/
make F90=gfortran
cd ../../

You can alternatively compile with the ifort compiler. New we can compile the src code for kgridGen.

git clone [email protected]:msg-byu/kgridGen.git
cd kgridGen/src/
make F90=gfortran kpoints.x

This will compile all the needed libraries and the executable for the kpoints code. Please note that the input for the code is in the driver so in order to run different cases.

To compile the python libraries.

To compile the python wrapped version first complete the steps needed for compiling the fortran code. Then do the following in the kgridGen/wrap directory.

pip install f90wrap
make F90=gfortran

This will create the shared libraries _kpoints.so and _kgridgen.so which will need to be added to the python path or kept in the folder with the kpoints.py file.

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