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.
Source¶
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.