Separation of FCIDUMP and FCIQMC
This MR separates the FCIDUMP functionality from the NECI interface. The NECI interface uses the separate FCIDUMP modules and any other code is free to do so as well.
At the moment there are three independent implementations for writing a FCIDUMP file in MOLCAS. This MR could make it easier to join them. One advantage of this implementation is, that the FCIDUMP file is written not only in ASCII, but also in HDF5 format to allow easier access for scripting. An example is given here.
This might be interesting for you @kommerck.
You just have to fill the Orbital energies, Fock matrix, and two electron integrals into the tables from the fcidump_tables
module.
The subroutines dump_ascii
and dump_hdf5
in the fcidump_dump
module will take care of the rest.
If you have to apply the same folding to the Fock Matrix as we do it, then the fcidump_transformation
module will come in handy. (I guess that we differ especially in the question if the core energy is added to the diagonal elements of the Fock
matrix.)
Other smaller changes:
- Skip the "1A" iteration of RASSCF for NECI.
- Improved user information for external NECI.
- Embedded NECI writes HDF5 popsfiles.
-
Documentation updated or not needed. -
Test created or not needed. -
Attribution in source files and CONTRIBUTORS.md
updated if necessary.