add src folder

src/Makefile-bak

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+OBJ =  module.o wt_aux.o math_lib.o symmetry.o readHmnR.o inverse.o proteus.o \
+       eigen.o ham_qlayer2qlayer.o psi.o unfolding.o \
+  		 ham_slab.o ham_bulk.o ek_slab.o ek_bulk_polar.o ek_bulk.o \
+       readinput.o fermisurface.o surfgreen.o surfstat.o \
+  		 mat_mul.o ham_ribbon.o ek_ribbon.o \
+       fermiarc.o berrycurvature.o \
+  		 wanniercenter.o dos.o  orbital_momenta.o \
+  		  berry.o wanniercenter_adaptive.o \
+  		 effective_mass.o findnodes.o sigma_AHC.o \
+       main.o
+
+# compiler
+#F90  = /Users/user/quan/work/workplace/mpich/mpich-3.2.1-gfortran/bin/mpif90 -cpp -DMPI
+#F90  = gfortran -cpp                                              
+F90=mpif90 -fpp
+flag = -O3  -nogen-interface #-pg -check all -traceback 
+#flag = -O3 -ffree-line-length-512 #-g -Wall -Wextra -Warray-temporaries -Wconversion -fimplicit-none -fbacktrace -ffree-line-length-0 -fcheck=all -ffpe-trap=zero,overflow,underflow -finit-real=nan
+
+INCLUDE = -I${MKLROOT}/include
+WFLAG = #-warn all -nogen-interface
+OFLAG = #-O3  -static-intel
+FFLAG = $(OFLAG) $(WFLAG) $(flag)
+LFLAG = $(OFLAG)
+
+# blas and lapack libraries
+# static linking
+#LIBS = -Wl, ${MKLROOT}/lib/libmkl_intel_lp64.a \
+        ${MKLROOT}/lib/libmkl_sequential.a \
+        ${MKLROOT}/lib/libmkl_core.a -Wl, -lpthread -lm -ldl
+
+# dynamic linking
+LIBS = -L/${MKLROOT}/lib -lmkl_core -lmkl_sequential -lmkl_intel_lp64 -lpthread
+
+main : $(OBJ)
+	$(F90) $(LFLAG) $(OBJ) -o wt.x $(LIBS)
+	cp -f wt.x ../bin
+
+.SUFFIXES: .o .f90
+
+.f90.o :
+	$(F90) $(FFLAG) $(INCLUDE) -c $*.f90
+
+clean :
+	rm -f *.o *.mod *~ wt.x
+

src/Makefile.gfortran

@@ -0,0 +1,37 @@
+OBJ =  module.o wt_aux.o math_lib.o symmetry.o readHmnR.o inverse.o proteus.o \
+       eigen.o ham_qlayer2qlayer.o psi.o unfolding.o \
+  		 ham_slab.o ham_bulk.o ek_slab.o ek_bulk_polar.o ek_bulk.o \
+       readinput.o fermisurface.o surfgreen.o surfstat.o \
+  		 mat_mul.o ham_ribbon.o ek_ribbon.o \
+       fermiarc.o berrycurvature.o \
+  		 wanniercenter.o dos.o  orbital_momenta.o \
+  		  berry.o wanniercenter_adaptive.o \
+  		 effective_mass.o findnodes.o \
+		 sigma_OHE.o sigma.o sigma_AHC.o \
+       main.o
+
+# compiler
+f90  = gfortran -cpp                                              
+
+flag = -O3 -ffree-line-length-512  #-g -Wall -Wextra -Warray-temporaries -Wconversion -fimplicit-none -fbacktrace -ffree-line-length-0 -fcheck=all -ffpe-trap=zero,overflow,underflow -finit-real=nan
+
+
+# blas and lapack libraries
+libs = -L/usr/lib/ -llapack -lblas
+
+# Intel MKL also supports with gfortran comipler
+# dynamic linking
+# libs = -L/${MKLROOT}/lib/intel64 -lmkl_core -lmkl_sequential -lmkl_intel_lp64 -lpthread
+
+
+main :  $(obj)
+	$(f90) $(obj) -o wt.x $(libs) 
+	cp -f wt.x ../bin
+
+.SUFFIXES: .o .f90
+
+.f90.o :
+	$(f90) -c $(flag) $(includes) $*.f90
+
+clean :
+	rm -f *.o *.mod *~ wt.x

src/Makefile.gfortran-mpi

@@ -0,0 +1,44 @@
+OBJ =  module.o wt_aux.o math_lib.o symmetry.o readHmnR.o inverse.o proteus.o \
+       eigen.o ham_qlayer2qlayer.o psi.o unfolding.o \
+  		 ham_slab.o ham_bulk.o ek_slab.o ek_bulk_polar.o ek_bulk.o \
+       readinput.o fermisurface.o surfgreen.o surfstat.o \
+  		 mat_mul.o ham_ribbon.o ek_ribbon.o \
+       fermiarc.o berrycurvature.o \
+  		 wanniercenter.o dos.o  orbital_momenta.o \
+  		  berry.o wanniercenter_adaptive.o \
+  		 effective_mass.o findnodes.o \
+		 sigma_OHE.o sigma.o sigma_AHC.o \
+       main.o
+
+# compiler, here mpif90 should be comipled with gfortran
+F90  = mpif90 -cpp -DMPI -ffree-line-length-512                          
+
+INCLUDE =
+WFLAG = #-Wall -Wextra -Warray-temporaries -Wconversion -fimplicit-none \
+       -fbacktrace -ffree-line-length-0 -fcheck=all -finit-real=nan \
+       -ffpe-trap=zero,overflow,underflow
+
+OFLAG = -g
+FFLAG = $(OFLAG) $(WFLAG)
+LFLAG = $(OFLAG)
+
+
+# blas and lapack libraries
+LIBS = -llapack -lblas
+
+# Intel MKL also supports with gfortran comipler
+# dynamic linking
+# LIBS = -L/${MKLROOT}/lib/intel64 -lmkl_core -lmkl_sequential -lmkl_intel_lp64 -lpthread
+
+
+main : $(OBJ)
+	$(F90) $(LFLAG) $(OBJ) -o wt.x $(LIBS)
+	cp -f wt.x ../bin
+
+.SUFFIXES: .o .f90
+
+.f90.o :
+	$(F90) $(FFLAG) $(INCLUDE) -c $*.f90
+
+clean :
+	rm -f *.o *.mod *~ wt.x

src/Makefile.gfortran_travis

@@ -0,0 +1,32 @@
+OBJ =  module.o wt_aux.o math_lib.o symmetry.o readHmnR.o inverse.o proteus.o \
+       eigen.o ham_qlayer2qlayer.o psi.o unfolding.o \
+  		 ham_slab.o ham_bulk.o ek_slab.o ek_bulk_polar.o ek_bulk.o \
+       readinput.o fermisurface.o surfgreen.o surfstat.o \
+  		 mat_mul.o ham_ribbon.o ek_ribbon.o \
+       fermiarc.o berrycurvature.o \
+  		 wanniercenter.o dos.o  orbital_momenta.o \
+  		  berry.o wanniercenter_adaptive.o \
+  		 effective_mass.o findnodes.o \
+		 sigma_OHE.o sigma.o sigma_AHC.o \
+       main.o
+
+
+# compiler
+f90  = gfortran -cpp -fprofile-arcs -ftest-coverage
+
+flag = -O2 -ffree-line-length-512                          
+
+# blas and lapack libraries
+libs = -llapack -lblas
+
+main :  $(OBJ)
+	$(f90) $(OBJ) -o wt.x $(libs) 
+	cp -f wt.x ../bin
+
+.SUFFIXES: .o .f90
+
+.f90.o :
+	$(f90) -c $(flag) $(includes) $*.f90
+
+clean :
+	rm -f *.o *.mod *~ wt.x

src/Makefile.intel-mpi

@@ -0,0 +1,42 @@
+OBJ =  module.o wt_aux.o math_lib.o symmetry.o readHmnR.o inverse.o proteus.o \
+       eigen.o ham_qlayer2qlayer.o psi.o unfolding.o \
+  		 ham_slab.o ham_bulk.o ek_slab.o ek_bulk_polar.o ek_bulk.o \
+       readinput.o fermisurface.o surfgreen.o surfstat.o \
+  		 mat_mul.o ham_ribbon.o ek_ribbon.o \
+       fermiarc.o berrycurvature.o \
+  		 wanniercenter.o dos.o  orbital_momenta.o \
+  		  berry.o wanniercenter_adaptive.o \
+  		 effective_mass.o findnodes.o \
+		 sigma_OHE.o sigma.o sigma_AHC.o \
+       main.o
+
+# compiler
+F90  = mpiifort -fpp -DMPI
+
+INCLUDE = -I${MKLROOT}/include
+WFLAG = -nogen-interface
+OFLAG = -O3 -g -traceback -static-intel
+FFLAG = $(OFLAG) $(WFLAG)
+LFLAG = $(OFLAG)
+
+# blas and lapack libraries
+# static linking
+LIBS = -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_lp64.a \
+        ${MKLROOT}/lib/intel64/libmkl_sequential.a \
+        ${MKLROOT}/lib/intel64/libmkl_core.a -Wl,--end-group -lpthread -lm -ldl
+
+# dynamic linking
+# LIBS = -L/${MKLROOT}/lib/intel64 -lmkl_core -lmkl_sequential -lmkl_intel_lp64 -lpthread
+
+main : $(OBJ)
+	$(F90) $(LFLAG) $(OBJ) -o wt.x $(LIBS)
+	cp -f wt.x ../bin
+
+.SUFFIXES: .o .f90
+
+.f90.o :
+	$(F90) $(FFLAG) $(INCLUDE) -c $*.f90
+
+clean :
+	rm -f *.o *.mod *~ wt.x
+

src/Makefile.intel-seq

@@ -0,0 +1,36 @@
+OBJ =  module.o wt_aux.o math_lib.o symmetry.o readHmnR.o inverse.o proteus.o \
+       eigen.o ham_qlayer2qlayer.o psi.o unfolding.o \
+  		 ham_slab.o ham_bulk.o ek_slab.o ek_bulk_polar.o ek_bulk.o \
+       readinput.o fermisurface.o surfgreen.o surfstat.o \
+  		 mat_mul.o ham_ribbon.o ek_ribbon.o \
+       fermiarc.o berrycurvature.o \
+  		 wanniercenter.o dos.o  orbital_momenta.o \
+  		  berry.o wanniercenter_adaptive.o \
+  		 effective_mass.o findnodes.o \
+		 sigma_OHE.o sigma.o sigma_AHC.o \
+       main.o
+
+
+# compiler
+f90  = ifort -fpp  # -check all -pg -fpe0 -warn -traceback -debug extended
+
+#FLAGS =  -O3 -nogen-interface  -warn all 
+flag = -O3 -nogen-interface #-warn all 
+
+# blas and lapack libraries
+# dynamic linking
+libs = -L/opt/intel/mkl/lib/ \
+		-lmkl_intel_lp64 -lmkl_sequential \
+		-lmkl_core -liomp5
+
+main :  $(obj)
+	$(f90) $(obj) -o wt.x $(libs) 
+	cp -f wt.x ../bin
+
+.SUFFIXES: .o .f90
+
+.f90.o :
+	$(f90) -c $(flag) $(includes) $*.f90
+
+clean :
+	rm -f *.o *.mod *~ wt.x