BoltzTraP-1.2.5安装教程

BoltzTraP-1.2.5安装教程

软件下载地址

小木虫网站上应该有。

安装编译

1 解压文件并进入src文件夹

tar -zxvf BoltzTraP.tar.gz
cd boltztrap-1.2.5/src

2 修改Makefile文件

修改后的Makefile如下：

SHELL = /bin/sh

# gfortran
#FC = gfortran
#FC = gfortran-mp-4.5

#FOPT  = -g -march=native -funroll-loops -O3 -ffast-math -fgcse-lm -fgcse-sm -ffast-math -ftree-vectorize -fexternal-blas
#FOPT += -g -p -pg -Wall -fbounds-check -finit-integer=-666 -finit-real=nan
#LDFLAGS =
LIBS = -llapack -lblas

# ifort
FC = ifort
FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML

#LDFLAGS = -L/opt/intel/mkl/10.0.1.014/lib/32/ -Vaxlib -static-libcxa -pthread
#LIBS = -lmkl_lapack -lmkl_ia32 -lguide
# ifort bis: other mkl options
#LDFLAGS = $(FOPT) -L/opt/intel/mkl/10.0.1.014/lib/32 -pthread -i-static
#LIBS = -lmkl_lapack -lmkl -lguide
LDFLAGS = $(FOPT) -L/$MKLROOT/lib/intel64 -pthread -i-static
LIBS = -lmkl_lapack -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lguide

# generic
LINKER  =       $(FC)
LFLAGS  = -g #-pg
FGEN = 
DESTDIR = .

EXECNAME = BoltzTraP

###############################################################################

FFLAGS = $(FGEN) $(FOPT)
EXEC = $(DESTDIR)/$(EXECNAME)

#..............................................................................
#
#  Object files common to both REAL and COMPLEX type subroutines
#
OBJS = gmlib2.o reallocate.o \
     m_bandstructure.o m_input.o m_fermimod.o \
     m_interfaces.o \
     latgen2.o generic_field.o gtfnam.o gen_lattpoints.o \
     BoltzTraP.o crystal_band.o wien_band.o phon_band.o generic_band.o pw_interface.o \
     add_inv.o bandana.o stern1.o kdelta.o fite4.o sortag.o gplbands.o \
     dos.o ifflim.o setfft.o c3fft.o boseintegrals.o fermiintegrals.o bands.o kcomp.o \
     bz.o fermisurface.o setfft2.o write_dx_fs.o write_dx_bz.o write_cube_fs.o \
     dos_histogram.o dos_tetra.o noculc.o dosvv.o readvv.o \
     phonondrag.o
#OBJS =    \
#        reallocate.o defs.o modules.o broad.o add_inv.o \
#        c3fft.o gtfnam.o ifflim.o mknam.o read_energy.o \
#        transport.o stern.o kdelta.o gen_lattpoints.o fite4.o setfft.o \
#        starfkt2.o dos.o 

$(EXEC): $(OBJS)
    $(LINKER) $(LFLAGS) -o $(EXEC) $(OBJS) $(LDFLAGS) $(LIBS) $(LFLAGS)


clean:
    rm -f *.o *.mod *.pc *.pcl *~

.SUFFIXES: .F90 .o 
.F90.o:
    $(FC) $(FFLAGS) -c $<

修改完成后编译

make

3 添加到环境变量

vim ~/.bashrc 

export PATH=/$dir/src:$PATH #$dir：boltztrap-1.2.5安装位置

source ~/.bashrc

运行命令

x_trans BoltzTraP