What's new in version 2.E

Overview

• MOLGW proposes automatically an extrapolated GW energy to the Complete Basis Set limit when using Dunning basis sets
• GW with analytic continuation is now robust for the HOMO-LUMO gap region. Tested for C60 in aug-cc-pV5Z (>7500 basis functions)
• small bug fixes, speed-ups, memory reductions

Contributors

• Fabien Bruneval (CEA SRMP, France)
• Xixi Qi (CEA SRMP, France)
• Mauricio Rodriguez-Mayorga (CEA SRMP, France)

Changes affecting the usage

• Automatic suggestion of an extrapolation to the Complete Basis Set limit for GW energies
• GW analytic continuation technique is fully functional. Use postscf='G0W0_pade'. It is much faster than the analytic formula but it is mostly reliable close to the HOMO-LUMO gap.
• Reduced memory consumption in the Pulay history (SCALAPACK distribution of the large arrays)
• Improved OPENMP

Changes affecting the compilation

• Assuming now that all Fortran compilers have Fortran 2008 capabilities. Preprocessor key FORTRAN2008 has been removed.

Changes affecting the developers

• Introduce high-level mpi tools for instance, world%sum() for reduction, world%nproc, world%rank for information