编译和安装

操作步骤

1. 执行以下命令解压源码包。

   cd /path/to/BerkeleyGW
   tar xf BerkeleyGW-3.0.1.tar.gz

2. 执行以下命令进入源码目录新建配置文件。

   cd BerkeleyGW-3.0.1
   vim arch.mk

   输入以下内容并保存退出。

   COMPFLAG  = -DGNU
   PARAFLAG  = -DMPI
   MATHFLAG  = -DUSESCALAPACK -DUSEFFTW3
    
   FCPP    = cpp -C -nostdinc
   F90free = /path/to/hmpi/bin/mpif90 -ffree-form -ffree-line-length-none -Wall -pedantic-errors  -fopenmp
    
   LINK    = /path/to/hmpi/bin/mpif90 -fuse-ld=lld
   FOPTS   = -O3
    
   FNOOPTS = $(FOPTS)
   MOD_OPT = -J
   INCFLAG = -I
    
   C_PARAFLAG  = -DPARA
   CC_COMP  = /path/to/hmpi/bin/mpiCC -Wall -pedantic-errors
   C_COMP  = /path/to/hmpi/bin/mpicc -Wall -pedantic-errors
   C_LINK  = /path/to/hmpi/bin/mpiCC -no-flang-libs -fuse-ld=lld
   C_OPTS  = -O3
   C_DEBUGFLAG =
    
   REMOVE  = /bin/rm -f
    
   FFTWLIB      = /path/to/fftw/lib/libfftw3.a
   FFTWINCLUDE  = /path/to/fftw/include
    
   LAPACKLIB    = /usr/lib64/liblapack.so.3 /usr/lib64/libblas.so.3
   SCALAPACKLIB = /path/to/scalapack/lib/libscalapack.a $(LAPACKLIB)
    
   TESTSCRIPT = make check-parallel

3. 执行以下命令安装BerkeleyGW。

   make all-flavors
   make install INSTDIR=/path/to/BerkeleyGW

4. 执行以下命令设置环境变量。

   export PATH=/path/to/BerkeleyGW/bin:$PATH