Intelmpi编译siesta-4.1.5

全程参考cndaqiang的intel编译siesta-4.2-trunk，这里记录一下备忘。在这里致以崇高的敬意，daqiang yyds
首先和别的版本一样

mkdir build
cd build
../Src/obj_setup.sh

然后把intel.make 复制过来，做一点修改。这里我们以intelmpi的2019版本为例。可以加载之后通过which mpiifort然后寻找mkl文件夹来找到它数学库的位置

software/compiler/intel/parallel_studio_xe_2019_update3/compilers_and_libraries_2019.3.199/linux/mkl/lib/intel64

cp ../Obj/intel.make ./arch.make

在arch.make里边加上

MKL_PATH=/public/software/compiler/intel/parallel_studio_xe_2019_update3/compilers_and_libraries_2019.3.199/linux/mkl/lib/intel64
BLAS_LIBS=-L$(MKL_PATH) -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lmkl_blacs_intelmpi_lp64 -lmkl_scalapack_lp64
LAPACK_LIBS=
BLACS_LIBS=
SCALAPACK_LIBS=
LIBS =$(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS)

MPI_INTERFACE = libmpi_f90.a
MPI_INCLUDE = .
FPPFLAGS += -DMPI

然后

make -j40

就可以了

==> Incorporating information about present compilation (compiler and flags)


Compilation architecture to be used: x86_64-unknown-linux-gnu--unknown
SIESTA: dc_lapack.a has been deprecated in favor of:
SIESTA: libblas.a has been deprecated in favor of:
SIESTA: liblapack.a has been deprecated in favor of:
If this is not what you want, create the right
  COMP_LIBS += libsiestaLAPACK.a
arch.make file using the models in Src/Sys
  COMP_LIBS += libsiestaLAPACK.a
  COMP_LIBS += libsiestaBLAS.a

Please update your arch.make file accordingly...
Please update your arch.make file accordingly...
Please update your arch.make file accordingly...

这个问题直接按照他的指导，把上面三行直接复制粘贴到arch.make 文件里就行了

Fatal Error: Can't find an intrinsic module named 'ieee_arithmetic' at (1)

这个是gcc版本的问题，可以试试更高版本的gcc