Abinit编译
参考链接
(1) ABINIT官网：https://www.abinit.org/
(2) ABINIT官方论坛：https://forum.abinit.org/
(3) ABINIT官网教程：
https://docs.abinit.org/tutorial/
(4) ABINIT赝势库：http://www.pseudo-dojo.org/
(5) ABINIT Workshop PPT：
https://www.abinit.org/events
(6) ABINIT官网后处理程序：
https://github.com/abinit/abipy
https://github.com/piti-diablotin/qAgate
离线安装可download下列安装包，并放在abinit-8..3/tarballs:
http://forge.abinit.org/fallbacks/lapack-abinit_6.10.tar.gz
https://www.tddft.org/programs/libxc/download/
https://www.unidata.ucar.edu/downloads/netcdf/ftp/netcdf-c-4.7.3.tar.gz
环境变量
module load mpi
module load intel_2018
FFT(Fast Fourier Transformation), 即为快速傅氏变换，是离散傅氏变换(Discrete Fourier Transform, DFT)的快速算法，它是根据离散傅氏变换的奇、偶、虚、实等特性，对离散傅立叶变换的算法进行改进获得的。 离散傅里叶变换是傅里叶变换在时域和频域上都呈离散的形式,将信号的时域采样变换为其DTFT的频域采样。 FFTW (the Faster Fourier Transform in the West)是一个快速计算离散傅里叶变换的标准C语言程序集，可用于计算一维或多维实和复数据以及任意规模的DFT。
FFTW编译
source /public/software/profile.d/mpi_intelmpi-2017.4.239.sh
source /public/software/profile.d/compiler_intel-compiler-2017.5.239.sh
wget http://www.fftw.org/fftw-3.3.8.tar.gz
tar -zxvf fftw-3.3.8.tar.gz
cd fftw-3.3.8
编译双精度版本
./configure --prefix=/public/home/users/shu001/software/fftw-3.3.8 CC=icc F77=ifort MPICC=mpiicc --enable-shared --enable-static --enable-mpi --enable-threads --enable-avx --enable-avx2 --enable-openmp
make -j 8
make install
编译单精度版本
./configure --prefix=/public/home/users/shu001/software/fftw-3.3.8 CC=icc F77=ifort MPICC=mpiicc --enable-float --enable-sse --enable-shared --enable-static --enable-mpi --enable-threads --enable-avx --enable-avx2 --enable-openmp
make -j 8
make install
Install abinit
tar -zxvf abinit-8.10.3.tar.gz
cd abinit-8.10.3
mkdir build tarballs
vi ubuntu.ac
"
# ================================================================
# Configuration file for ABINIT 8 compilation on COBALT
# The following modules have to be loaded before compilation:
#================================================================
prefix="/THFS/home/gk_ahu_ljy/softwares/abinit-8.10.3/build"
FC="mpiifort"
CC="mpiicc"
CXX="mpicxx"
enable_mpi="yes"
enable_mpi_io="yes"
enable_gpu="no"
with_mpi_prefix="/THFS/opt/intel/parallel_studio_xe_2018_update2/compilers_and_libraries_2018.2.199/linux/mpi/intel64"
with_linalg_flavor="mkl"
with_linalg_libs="$(MKLROOT)/lib/intel64 -lmkl_intel_ilp64 -lmkl_core -lmkl_intel_thread -lmkl_scalapack_ilp64 -lpthread -lm"
with_fft_flavor="fftw3"
with_fft_incs="-I/THFS/home/gk_ahu_ljy/softwares/fftw-3.3.8/include"
with_fft_libs="-L/THFS/home/gk_ahu_ljy/softwares/fftw-3.3.8/lib -lfftw3_threads -lfftw3 -lfftw3f"
with_trio_flavor="netcdf"
with_dft_flavor="libxc"
#with_libxc_libs="-L/home/gang/software/libxc-4.3.4/install-path/lib -lxc -lxcf90"
#with_libxc_incs="-I/home/gang/software/libxc-4.3.4/install-path/include"
#with_netcdf_incs="-I/usr/include"
#with_netcdf_libs="-L/usr/lib/x86_64-linux-gnu -lnetcdf -lnetcdff"
#with_netcdf_libs="-L/THFS/home/gk_ahu_ljy/softwares/netcdf-needed-path/lib –lnetcdf -lnetcdff"
#with_netcdf_incs="-I/THFS/home/gk_ahu_ljy/softwares/netcdf-needed-path/include"
"
../configure --with-config-file="./ubuntu.ac" --with-tardir=/THFS/home/gk_ahu_ljy/softwares/abinit-8.10.3/tarballs/ --with-wannier90-libs="/THFS/home/gk_ahu_ljy/softwares/vasp544/wannier90-2.1.0/libwannier.a"
make multi multi_nprocs=8
make install