It is impossible to generate an fcidump for a large system due to the crazy size of fcidump. We need the 3idx implementation of the integral stored in HDF5.
In short, we only need to read the hdf5 file (already generated from qp2). This is the only way to test the code for large(r) systems.
It is impossible to generate an fcidump for a large system due to the crazy size of fcidump. We need the 3idx implementation of the integral stored in HDF5.
In short, we only need to read the hdf5 file (already generated from qp2). This is the only way to test the code for large(r) systems.