An open-source library for reduced-density matrix-based analysis and computation
To Do

The following is a list of important tasks that need to be done:

  • HDF5 library:
    • Providing a simple example showing the application of HDF5 in a disk-based low-memory algorithm.
  • Libxc library:
    • Adopt Abstract Factory pattern to wrap the Libxc library and tune it towards MCPDFT in OpenRDM.
  • Interface:
    • OpenRDM needs have a (series) of class(es) for interfacing with QC softwares. For example, Psi4 provides intermediate files and PSIO class for dealing with this issue; Possibly, having a simple class would address the problem in Psi4. Other programs need to have a similar functionality to handle this problem. The next candidate in this direction would be PySCF.
    • The first PySCF example involves generating the integrals on the PySCF side and import OpenRDM functions to the python code through binding with pybind11. The second example shows how to store the integrals in HDF5 files using h5py and read them back into a C++ code for OpenRDM.
  • CMake:
    • Migrate to superbuild structure.
    • Manage the tests in a more elaborate way.

There are also long-term goals:

  • Numerical grid:
    • Need to write a code for numerical quadrature grid generation or consider interfacing with an open- source library and manipulating it.