.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Portland Group F90/HPF compiler release 3.0-1, 3.1
# and release 1.7
# (http://www.pgroup.com/ & ftp://ftp.pgroup.com/x86/, you need
# to order the HPF/F90 suite
# if you have already installed release 1.7 there is no need to upgrad to
# 3.0.1 since there are no measurable performance enhancement)
#
# The makefile was tested only under Linux on Intel platforms
# (Suse 5.3, libc 6 <-> glibc 2.X)
# The CPP_ line must be changed for other releases (i.e. Red Hat) !
#
# Mind that some Linux distributions (Suse 6.1) have a bug in 
# libm causing small errors in the error-function (total energy
# is therefore wrong by about 1meV/atom). The recommended
# solution is an update of libc.
#
# MIND: blas must be installed on the machine
# there are several options:
# 1) PGI pgf90 release 3.0.1 includes "optimized" blas libraries
#    but their performance is quite bad (not to say very bad 50 Mflops!)
#    option 3) is certainly more desireable
# 2) also slow but works too:
#    retrieve the lapackage from ftp.netlib.org
#    and compile the blas routines (BLAS/SRC directory)
#    please use g77 or f77 for the compilation. When I tried to
#    use pgf77 or pgf90 for BLAS, VASP hang up when calling
#    ZHEEV  (however this was with lapack 1.1 now I use lapack 2.0)
# 3) most desirable: get an optimized BLAS 
#    for a list of optimized BLAS try
#    http://www.kachinatech.com/~hjjou/scilib/opt_blas.html
# 3a) I have downloaded and tested 
#     http://www.cs.utk.edu/~ghenry/distrib/
#     and found a peak performance of 250 MFlops on a PII 400 MHz
#     which is really excellent
#     This library definitely outperforms the pgi blas library
#     or the public domain blas libraries by a factor of 2-4.
# 3b) or obtain the atlas based blas routines
#     http://www.netlib.org/atlas/index.html
#     you certainly need atlas on the K7 Athlon, since the PII optimised
#     routines are not optimal on the Athlon.
#  f you want to use atlas based BLAS, check the lines around LIB=
#
#-----------------------------------------------------------------------

# all CPP processed fortran files have the extension .f SUFFIX=.f

# fortran compiler 
FC=mpif90 -f90=/usr/local/intel-6.0/compiler60/ia64/bin/efc

# C-preprocessor define any of the flags given below
# single_precission     single precission BLAS/LAPACK calls
# vector
# essl                  use ESSL call sequence for DSYGV
# NGXhalf               charge density   reduced in X direction
# NGZhalf               charge density   reduced in Z direction
# wNGXhalf              gamma point only reduced in X direction
# wNGZhalf              gamma point only reduced in Z direction

# whereis CPP ?? (I need CPP, can't use gcc with proper options)
# that's the location of gcc for SUSE 5.3
#CPP_   =  /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C 
# that's probably the right line for Red Hat
#CPP_   =  /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C
# SUSE 6.X, maybe Red Hat as well
CPP_   = /usr/bin/cpp -P -C -ansi
CPP    = $(CPP_) \
          -Dkind8 -DNGXhalf -DCACHE_SIZE=4000 -DINTEL <$*.F >$*.f

# general fortran flags  (there must a trailing blank on this line)
FFLAGS =  -FR -w -ftz -r8 
# optimization
OFLAG  = -O2 
OFLAG_HIGH = $(OFLAG)
OBJ_HIGH = 
OBJ_NOOPT = 
DEBUG  = -g -O0
INLINE = $(OFLAG)

# options for linking
LINK    = 
# it is assumed that the blas library is called libblas.a
# and located in /usr/local/lib
LIB     = -L../vasp.4.lib -ldmy ../vasp.4.lib/linpack_double.o \
     ../vasp.4.lib/lapack_double.o -L$(HOME) -lblas -Vaxlib 
#
# the following lines should allow you to link to mkl library
#LIB     = -L../vasp.4.lib -ldmy  ../vasp.4.lib/linpack_double.o \
#      ../vasp.4.lib/lapack_double.o -L/usr/local/mkl/lib -lpthread -lmkl_itp -Vaxlib

FFT3D   = fft3dfurth.o fft3dlib.o

#-----------------------------------------------------------------------
# MPI section, uncomment the lines starting with #CPP
# 
# one comment for users of mpich or lam:
# You must *not* compile mpi with g77/f77, because f77/g77 
# appends *two* underscores to symbols that contain already an 
# underscore (i.e. MPI_SEND becomes mpi_send__).  The pgf90
# compiler however appends only one underscore.
# Precompiled mpi version will also not work !!!
#
# We found that mpich.1.2.1 and lam-6.5.X are stable
# mpich.1.2.1 was configured with 
#  ./configure -prefix=/usr/local/mpich_nodvdbg -fc="pgf77 -Mx,119,0x200000"  \
# -f90="pgf90 -Mx,119,0x200000" \
# --without-romio --without-mpe -opt=-O \
# 
# lam was configured with the line
#  ./configure  -prefix /usr/local/lam-6.5.X --with-cflags=-O -with-fc=pgf90 \
# --with-f77flags=-O --without-romio
# 
# lam was generally faster and we found an average communication
# band with of roughly 160 MBit/s (full duplex)
#
# for LAM and MPICH please change the line that links VASP
# from 
#       $(FC) -o vasp $(LINK) main.o  $(SOURCE)   $(FFT3D) $(LIB)
# to
#       mpif77 -o vasp $(LINK) main.o  $(SOURCE)   $(FFT3D) $(LIB)
#
# !!! Please do not send me any queries on how to install mpich, I will
# certainly not answer them !!!!
#-----------------------------------------------------------------------

CPP    = $(CPP_) -DMPI \
          -Dkind8 -DNGZhalf -DCACHE_SIZE=4000 -DINTEL <$*.F >$*.f
# link to /usr/local/lib/libblas.a
LIB     = -L../vasp.4.lib -ldmy  ../vasp.4.lib/linpack_double.o \
     ../vasp.4.lib/lapack_double.o -L$(HOME) -lblas -Vaxlib
# the following lines should allow you to link to mkl library
#LIB     = -L../vasp.4.lib -ldmy  ../vasp.4.lib/linpack_double.o \
#      ../vasp.4.lib/lapack_double.o -L/usr/local/mkl/lib -lpthread -lmkl_itp -Vaxlib
#
FFT3D   = fftmpi.o fftmpi_map.o fft3dlib.o 

#-----------------------------------------------------------------------
# general rules and compile lines
#-----------------------------------------------------------------------
BASIC=   symmetry.o symlib.o   lattlib.o  random.o   

SOURCE=  base.o     mpi.o      smart_allocate.o \
         constant.o jacobi.o   main_mpi.o  scala.o   \
         asa.o      lattice.o  poscar.o   ini.o      setex.o     radial.o  \
         pseudo.o   mgrid.o    mkpoints.o wave.o      wave_mpi.o  $(BASIC) \
         nonl.o     nonlr.o    dfast.o    choleski2.o    \
         mix.o      charge.o   xcgrad.o   xcspin.o    potex1.o   potex2.o  \
         pot.o      force.o    dos.o      elf.o      \
         tet.o      hamil.o    steep.o    hamil_rot.o \
         sphpro.o   chain.o    dyna.o     paw.o       us.o \
         rot.o      ebs.o      wavpre.o wavpre_noio.o broyden.o \
         dynbr.o    rmm-diis.o reader.o   tutor.o \
         brent.o    stufak.o   fileio.o   opergrid.o stepver.o  \
         dipol.o    xclib.o    chgloc.o   subrot.o   optreal.o   \
         edtest.o   electron.o shm.o      pardens.o  paircorrection.o \
         optics.o   constr_cell_relax.o   cl_shift.o stm.o  elpol.o

INC=

vasp: $(SOURCE) $(FFT3D) $(INC) main.o 
	rm -f vasp
	$(FC) -o vasp $(LINK) main.o  $(SOURCE)   $(FFT3D) $(LIB) 
makeparam: $(SOURCE) $(FFT3D) makeparam.o main.F $(INC)
	$(FC) -o makeparam  $(LINK) makeparam.o $(SOURCE) $(FFT3D) $(LIB)
zgemmtest: zgemmtest.o base.o random.o $(INC)
	$(FC) -o zgemmtest $(LINK) zgemmtest.o random.o base.o $(LIB)
dgemmtest: dgemmtest.o base.o random.o $(INC)
	$(FC) -o dgemmtest $(LINK) dgemmtest.o random.o base.o $(LIB) 
ffttest: base.o smart_allocate.o mpi.o mgrid.o random.o ffttest.o $(FFT3D) $(INC)
	$(FC) -o ffttest $(LINK) ffttest.o mpi.o mgrid.o random.o smart_allocate.o base.o $(FFT3D) $(LIB)
kpoints: $(SOURCE) $(FFT3D) makekpoints.o main.F $(INC)
	$(FC) -o kpoints $(LINK) makekpoints.o $(SOURCE) $(FFT3D) $(LIB)

clean:	
	-rm -f *.f *.o *.L ; touch *.F

main.o: main$(SUFFIX)
	$(FC) $(FFLAGS)$(DEBUG) $(INCS) -c main$(SUFFIX)
xcgrad.o: xcgrad$(SUFFIX)
	$(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcgrad$(SUFFIX)
xcspin.o: xcspin$(SUFFIX)
	$(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcspin$(SUFFIX)

makeparam.o: makeparam$(SUFFIX)
	$(FC) $(FFLAGS)$(DEBUG) $(INCS) -c makeparam$(SUFFIX)

makeparam$(SUFFIX): makeparam.F main.F 
#
# MIND: I do not have a full dependency list for the include
# and MODULES: here are only the minimal basic dependencies
# if one strucuture is changed then touch_dep must be called
# with the corresponding name of the structure
#
base.o: base.inc base.F
mgrid.o: mgrid.inc mgrid.F
constant.o: constant.inc constant.F
lattice.o: lattice.inc lattice.F
setex.o: setexm.inc setex.F
pseudo.o: pseudo.inc pseudo.F
poscar.o: poscar.inc poscar.F
mkpoints.o: mkpoints.inc mkpoints.F
wave.o: wave.inc wave.F
nonl.o: nonl.inc nonl.F
nonlr.o: nonlr.inc nonlr.F

$(OBJ_HIGH):
	$(CPP)
	$(FC) $(FFLAGS) $(OFLAG_HIGH) $(INCS) -c $*$(SUFFIX)
$(OBJ_NOOPT):
	$(CPP)
	$(FC) $(FFLAGS) $(INCS) -c $*$(SUFFIX)

fft3dlib_f77.o: fft3dlib_f77.F
	$(CPP)
	$(F77) $(FFLAGS_F77) -c $*$(SUFFIX)

.F.o:
	$(CPP)
	$(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)
.F$(SUFFIX):
	$(CPP)
$(SUFFIX).o:
	$(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)

# additional rules
dummy.o: dummy.f
	f77 dummy.f -c -o dummy.o