MOLGW version 3.0

What's new in version 3.0

Natural orbital functional theory (a.k.a. reduced density matrix functional theory) approximations are now available for singlet-states.
NOFT calculations are triggered with postscf='NOFT'.
The corresponding input variables start with noft_. Available functionals include: Muller, power, PNOF5, and PNOF7.
Dynamical self-energy correlation contribution and Spectral weight Z are now reported for omega=E_qp instead of omega=E_gKS.
postscf='GWTDDFT' triggers the calculation of W with HF or TDDFT kernel included.
MOLGW can use "solid-state" norm-conserving pseudopotentials in the PSP6 or PSP8 format (from pseudo-dojo.org for instance).
This is slow but functional. It is intended for tests.
Python script to extract the basis set from a Gaussian formatted checkpoint file (.fchk): create_basis_from_gaussian_fchk.py.
All the LIBXC functionals can be called directly with syntax: scf='LIBXC:101+130' for PBE for instance.
Possibility to tune the cube file output with new input variables cube_nx, cube_ny, cube_nz, cube_state_min, cube_state_max.
Possibility to output the transition density in BSE/TDDFT.
Possibility to read Gaussian cube files with molgw.py

The C library LIBCINT can replace LIBINT with noticeable advantages.
LIBCINT is easy to compile on any architecture (it's coded in plain C) and its compilation time is low.
According to our tests, LIBCINT appears as twice faster than LIBINT at runtime.
To use LIBCINT, my_machine.arch should contain LIBCINT=-lcint and preprocessing option -DHAVE_LIBCINT

LIBCINT library offers many integral types that were not available with LIBINT. New opportunities are open.