.. index:: BerkeleyGW .. _BerkeleyGW: BerkeleyGW ========== Description ----------- The BerkeleyGW Package is a set of computer codes that calculates the quasiparticle properties and the optical responses of a large variety of materials. It includes approaches for GW and BSE. User instructions ----------------- BerkeleyGW is available via the modules system. To add it to your environment run: .. code-block:: bash $ module load berkeleygw/1.2.0 Documentation is available on the `BerkeleyGW website `_ and examples and pseudopotentials can be found under $BERKELEYGW_ROOT/share. Source ------ http://www.berkeleygw.org License ------- BSD (unsurprisingly) .. note:: Users are encouraged to register on the BerkeleyGW website and cite the relevant papers in any publications arising from using BerkeleyGW. Admin notes ----------- I created arch.mk by following the layout in config/README with the following settings. Note - this version seems to run into trouble unless the old cpp is used.:: COMPFLAG = -DINTEL PARAFLAG = -DMPI MATHFLAG = -DUSESCALAPACK -DUNPACKED -DHDF5 -DUSEFFTW3 DEBUGFLAG = FCPP = /common/debian/9.1/Core/gcc/gcc-4.9.4/bin/cpp -P -ansi #FCPP = icc -P F90free = mpif90 -free LINK = mpif90 FOPTS = -O3 FNOOPTS = -O2 MOD_OPT = -module INCFLAG = -I C_PARAFLAG = -DPARA CC_COMP = mpicxx C_COMP = mpicc C_LINK = mpicxx C_OPTS = -O3 C_DEBUGFLAG = REMOVE = /bin/rm -f FFTWPATH = ${FFTW_ROOT} FFTWLIB = -lfftw3 FFTWINCLUDE = ${FFTW_ROOT}/include LAPACKLIB = -lmkl_scalapack_lp64 -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group SCALAPACKLIB = HDF5PATH = ${HDF5_MPI_ROOT} HDF5INCLUDE = ${HDF5_MPI_ROOT}/include HDF5LIB = -lhdf5hl_fortran -lhdf5_hl -lhdf5_fortran -lhdf5 -lz # Flags for performance profiling with an external tool such as IPM on NERSC PERFORMANCE = TESTSCRIPT = make check-parallel I then built it using: .. code-block:: bash $ module load mkl intel fftw openmpi hdf5-mpi $ make -j all-flavors $ cd testsuite $ # Modify the test script to remove the '-l' from '#!/bin/bash -l' $ make check-parallel $ make install INSTDIR=/common/debian/9.1/MPI/intel/2017.4/openmpi/2.1/berkeleygw/berkeleygw-1.2.0 It looks like several parallel tests fail with our current install.