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koopmans-kcp An implementation of Koopmans functionals in Quantum ESPRESSO v4.1 with full orbital optimization. Instead of using this as a stand-alone code, it is strongly recommended you install and use the larger koopmans package. Installation Installation is a two-step procedure: first you must run configure: ./configure MPIF90=<mpif90> where <mpif90> should be replaced by the name of your chosen MPI Fortran90 compiler e.g. MPIF90=mpiifort. The code should automatically detect and...
koopmans-kcp An implementation of Koopmans functionals in Quantum ESPRESSO v4.1 with full orbital optimization. Instead of using this as a stand-alone code, it is strongly recommended you install and use the larger koopmans package. Installation Installation is a two-step procedure: first you must run configure: ./configure MPIF90=<mpif90> where <mpif90> should be replaced by the name of your chosen MPI Fortran90 compiler e.g. MPIF90=mpiifort. The code should automatically detect and...
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