:D 获取中...

1 Install

tar -xvf dftbp_1.2.1_src.tar.gz
cd dftb+_1.2.1_src
cp Makefile.user.template  Makefile.user
cd sysmakes
#-------------------------------------------------
vi make.x86_64-linux-ifort :
LN = $(FC90) -static
change to: LN = $(FC90)

MKL_LIBDIR =....
change to:  MKL_LIBDIR = $(MKLROOT)/lib/intel64

LIB_BLAS   =... and LIB_LAPACK=....
change to:
LIB_BLAS   = -Wl,--start-group $(MKL_LIBDIR)/libmkl_intel_lp64.a $(MKL_LIBDIR)/libmkl_sequential.a $(MKL_LIBDIR)/libmkl_core.a -Wl,--end-group -liomp5 -lpthread -limf -lm
LIB_LAPACK = $(MKL_LIBDIR)/libmkl_intel_lp64.a
#---------------------------------------------------------
cd ../prg_dftb
make distclean
make
  • you get _obj_x86_64-linux-ifort directory with dftb+ in it. ldd dftb+, to get the libraries dftb+ needed.