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:

$ module load berkeleygw/1.2.0

Documentation is available on the BerkeleyGW website and examples and pseudopotentials can be found under $BERKELEYGW_ROOT/share.

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:

$ 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.