Improved Makefile and configure

Makefile

@@ -1,16 +1,25 @@
 
+all: bin/eplf
 
-
-EZFIO: EZFIO.tar.gz
+EZFIO/config/eplf.config: EZFIO.tar.gz
 	tar -zxvf EZFIO.tar.gz
-	ln -s $$PWD/eplf.config EZFIO/config
+	cd EZFIO ; ./configure
+	if [ -e $@ ] ; then rm $@ ; fi
+	ln -s $$PWD/eplf.config $@
 
-EZFIO/lib/libezfio.so: EZFIO eplf.config
+EZFIO/lib/libezfio.so: EZFIO/config/eplf.config
 	make -C EZFIO/
 
 bin/ezfio.py: EZFIO/lib/libezfio.so
-	ln -s $$PWD/EZFIO/Python/ezfio.py bin/ezfio.py
+	if [ -e $@ ] ; then rm $@ ; fi
+	ln -s $$PWD/EZFIO/Python/ezfio.py $@
 
 bin/eplf: EZFIO/lib/libezfio.so
 	make -C src
 	mv src/eplf bin
+
+clean:
+	- rm -rf EZFIO
+	- rm bin/eplf
+	- rm bin/ezfio.py
+	- make -C src veryclean

configure.ac

@@ -0,0 +1,112 @@
+#   EPLF computes the Electron Pair Localization Function
+#   Copyright (C) 2009 Anthony SCEMAMA, CNRS
+#
+#   This program is free software; you can redistribute it and/or modify
+#   it under the terms of the GNU General Public License as published by
+#   the Free Software Foundation; either version 2 of the License, or
+#   (at your option) any later version.
+#
+#   This program is distributed in the hope that it will be useful,
+#   but WITHOUT ANY WARRANTY; without even the implied warranty of
+#   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+#   GNU General Public License for more details.
+#
+#   You should have received a copy of the GNU General Public License along
+#   with this program; if not, write to the Free Software Foundation, Inc.,
+#   51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+#
+#   Anthony Scemama
+#   LCPQ - IRSAMC - CNRS
+#   Universite Paul Sabatier
+#   118, route de Narbonne      
+#   31062 Toulouse Cedex 4      
+#   scemama@irsamc.ups-tlse.fr
+#                                               -*- Autoconf -*-
+# Process this file with autoconf to produce a configure script.
+
+VERSION=[`. version ; echo $VERSION`]
+AC_SUBST([VERSION])
+
+AC_REVISION([$Revision: $VERSION $])
+
+AC_PREREQ([2.50])
+
+AC_INIT([EPLF], [], [scemama@irsamc.ups-tlse.fr],[eplf],[http://eplf.sourceforge.net])
+
+AC_SYS_LONG_FILE_NAMES
+ROOT=`pwd`
+AC_SUBST([ROOT])
+
+AC_CONFIG_SRCDIR([src/main.irp.f])
+AC_CONFIG_FILES([make.config])
+AC_PREFIX_DEFAULT([./])
+
+AC_PROG_LN_S
+AC_PROG_RANLIB
+AC_PROG_CC
+
+# Test if Static zlib is present
+# ------------------------------
+
+AC_CHECK_LIB([z],[gzclose],[STATIC=1],[STATIC=0],[-static])
+STATIC_LIB="../EZFIO/lib/libezfio_irp.a"
+SHARED_LIB="-L../EZFIO/lib -lezfio"
+
+# Test Fortran
+# ------------
+
+AC_LANG([Fortran])
+AC_PROG_FC([mpif90 ifort gfortran],[Fortran 90])
+AC_PROG_FC_C_O
+AC_FC_SRCEXT([F90])
+AC_FC_FREEFORM
+
+case $FC in
+    mpif90*)
+       FCFLAGS="-O3"
+       ;;
+    ifort*)
+       FCFLAGS="-O3 -axT -ip"
+       if test $STATIC == 1 ; then
+         FCFLAGS="$FCFLAGS -static-intel -static-libgcc -static"
+       fi
+       ;;
+    gfortran*)
+       FCFLAGS="O3 -ffast-math"
+       if test $STATIC == 0 ; then
+         FCFLAGS="$FCFLAGS -static-libgcc -static"
+       fi
+       ;;
+esac
+
+# Test IRPF90
+# ------------
+
+AC_CHECK_PROG([IRPF90],[irpf90],[yes],[no])
+if [[ $IRPF90 = no ]] ; then
+  AC_MSG_ERROR([Please install IRPF90:\nhttp://irpf90.sourceforge.net])
+fi
+IRPF90=`which irpf90`
+AC_SUBST(IRPF90)
+
+# Write make.config
+
+if [[ $STATIC = 1 ]] ; then
+  LIB="$STATIC_LIB -lz"
+else   
+  LIB="$SHARED_LIB -lz"
+  AC_MSG_WARN([
+=====================================================
+
+  Using shared library. Add
+   $ROOT/EZFIO/lib/
+  to the LD_LIBRARY_PATH environment variable.
+
+=====================================================
+])
+fi
+AC_SUBST([LIB])
+
+AC_OUTPUT
+
+

make.config

@@ -0,0 +1,4 @@
+IRPF90 = /usr/bin/irpf90
+FC     = ifort
+FCFLAGS= -O3 -axT -ip
+LIB    = -L../EZFIO/lib -lezfio -lz

make.config.in

@@ -0,0 +1,4 @@
+IRPF90 = @IRPF90@
+FC     = @FC@
+FCFLAGS= @FCFLAGS@
+LIB    = @LIB@

src/Makefile

@@ -1,21 +1,7 @@
-# MPI-ifort
-IRPF90 = irpf90 -DMPI #-a -d 
-FC     = mpif90 -xT -ip -finline
-FCFLAGS= -O3
-
-# Gfortran
-#IRPF90 = irpf90 #-DMPI #-a -d 
-#FC     = gfortran -static-libgcc 
-#FCFLAGS= -O3 -ffast-math -L ~/QCIO/lib
-
-# Mono
-#IRPF90 = irpf90
-#FC     = ifort -static-intel -static-libgcc 
-#FCFLAGS= -O3 -axP 
+include ../make.config
 
 SRC=
 OBJ=
-LIB=../EZFIO/lib/libezfio.a
 
 eplf: main
 	mv main eplf

src/ao_axis_point.irp.f

@@ -22,7 +22,6 @@ END_PROVIDER
 
 BEGIN_PROVIDER [ real, ao_axis_p, (ao_num) ]
  implicit none
- include 'types.F'
 
  BEGIN_DOC
 ! Cartesian polynomial part of the atomic orbitals.
@@ -40,7 +39,6 @@ END_PROVIDER
 
 BEGIN_PROVIDER [ real, ao_axis_grad_p, (ao_num,3) ]
  implicit none
- include 'types.F'
 
  BEGIN_DOC
 ! Gradients of the cartesian polynomial part of the atomic orbitals.
@@ -74,7 +72,6 @@ END_PROVIDER
 
 BEGIN_PROVIDER [ real, ao_axis_lapl_p, (ao_num) ]
  implicit none
- include 'types.F'
  BEGIN_DOC
 ! Laplacian of the cartesian atomic orbitals 
  END_DOC

src/ao_full_point.irp.f

@@ -11,7 +11,6 @@ END_PROVIDER
 
 BEGIN_PROVIDER [ real, ao_grad_p, (ao_num,3) ]
  implicit none
- include 'types.F'
  BEGIN_DOC
    ! Gradients of the atomic orbitals 
  END_DOC
@@ -30,7 +29,6 @@ END_PROVIDER
 
 BEGIN_PROVIDER [ real, ao_lapl_p, (ao_num) ]
  implicit none
- include 'types.F'
  BEGIN_DOC
 ! Laplacian of the atomic orbitals 
  END_DOC

src/ao_oneD_point.irp.f

@@ -1,6 +1,5 @@
 BEGIN_PROVIDER [ real, ao_oneD_prim_p, (ao_num,ao_prim_num_max) ]
  implicit none
- include 'types.F'
 
  BEGIN_DOC
 ! Exponentials of the primitive AOs
@@ -35,7 +34,6 @@ END_PROVIDER
 
 BEGIN_PROVIDER [ real, ao_oneD_p, (ao_num) ]
  implicit none
- include 'types.F'
 
  BEGIN_DOC
 ! One-dimensional component of the AOs
@@ -57,7 +55,6 @@ END_PROVIDER
 
 BEGIN_PROVIDER [ real, ao_oneD_prim_grad_p, (ao_num,ao_prim_num_max,3) ]
  implicit none
- include 'types.F'
 
  BEGIN_DOC
 ! Gradients of the one-dimensional component of the primitive AOs
@@ -77,7 +74,6 @@ END_PROVIDER
 
 BEGIN_PROVIDER [ real, ao_oneD_grad_p, (ao_num,3) ]
  implicit none
- include 'types.F'
 
  BEGIN_DOC
 ! Gradients of the one-dimensional component of the AOs
@@ -98,7 +94,6 @@ END_PROVIDER
 
 BEGIN_PROVIDER [ real, ao_oneD_prim_lapl_p, (ao_num,ao_prim_num_max) ]
  implicit none
- include 'types.F'
 
  BEGIN_DOC
 ! Laplacian of the one-dimensional component of the primitive AOs
@@ -115,7 +110,6 @@ END_PROVIDER
 
 BEGIN_PROVIDER [ real, ao_oneD_lapl_p, (ao_num) ]
  implicit none
- include 'types.F'
 
  BEGIN_DOC
 ! Laplacian of the one-dimensional component of the AOs

src/det.irp.f

@@ -1,6 +1,5 @@
 BEGIN_PROVIDER [ integer, det_num ]
   implicit none
-  include "types.F"
   BEGIN_DOC
 ! Number of determinants
   END_DOC

src/types.F

@@ -1,14 +1,7 @@
       integer, parameter :: t_Gaussian = 1
       integer, parameter :: t_Slater   = 2
 
-      integer, parameter :: t_Brownian = 3 
-      integer, parameter :: t_Langevin = 4 
-
-      integer, parameter :: t_VMC      = 5 
-      integer, parameter :: t_DMC      = 6 
-      integer, parameter :: t_CI       = 7 
-
-      character*(32)     :: types(t_CI) = &
+      character*(32)     :: types(t_Slater) = &
       (/ "Gaussian", "Slater", "Brownian", "Langevin", &
          "VMC", "DMC", "CI" /)
 

version

@@ -0,0 +1 @@
+VERSION=1.0.1