Copying makefile changes from develop branch for me_numer.f90 and RWF…

….f90

MAKEFILES/makefile_LINUXgfortran

@@ -10,32 +10,36 @@ EXE = j-duo-v218v1.x
 
 FOR = gfortran 
 
-#FFLAGS = -O3 -fopenmp
-#export OMP_NUM_THREADS=4
-# Debugging options
-FFLAGS = -Og -g -Wall -Wextra -Wline-truncation -pedantic -fimplicit-none -fcheck=all -fbacktrace
-
+# Standard compile (max optimisation)
 #FFLAGS = -O3
 
+# OpenMP parallel compile
+FFLAGS = -O3 -fopenmp
+
+# Debugging options
+#FFLAGS = -Og -g -Wall -Wextra -Wline-truncation -pedantic -fimplicit-none -fcheck=all -fbacktrace
+
 LAPACK = -llapack -L/usr/lib/lapack -lblas -L/usr/lib/libblas
 LIB = $(LAPACK)
 
 ###############################################################################
 
-OBJ = grids.o accuracy.o lapack.o timer.o input.o diatom.o refinement.o functions.o symmetry.o dipole.o quadrupole.o header_info.o atomic_and_nuclear_data.o Lobatto.o
+OBJ = grids.o accuracy.o lapack.o timer.o input.o diatom.o refinement.o functions.o symmetry.o dipole.o quadrupole.o header_info.o atomic_and_nuclear_data.o Lobatto.o me_numer.o RWF.o
 
-diatom.o: symmetry.o functions.o input.o lapack.o Lobatto.o timer.o atomic_and_nuclear_data.o accuracy.o
+diatom.o: symmetry.o functions.o input.o lapack.o Lobatto.o timer.o atomic_and_nuclear_data.o accuracy.o me_numer.o
 dipole.o: timer.o accuracy.o diatom.o symmetry.o
 quadrupole.o: timer.o accuracy.o diatom.o symmetry.o
 duo.o: header_info.o diatom.o accuracy.o refinement.o timer.o dipole.o
 functions.o: accuracy.o timer.o
 grids.o: accuracy.o Lobatto.o
 header_info.o: accuracy.o
+me_numer.o : accuracy.o lapack.o timer.o
 lapack.o: accuracy.o timer.o
 Lobatto.o: accuracy.o timer.o
 refinement.o: timer.o accuracy.o diatom.o
 symmetry.o: accuracy.o
 timer.o: accuracy.o
+RWF.o: accuracy.o diatom.o timer.o symmetry.o lapack.o
 
 # clear internal suffix rules
 .SUFFIXES:

MAKEFILES/makefile_g95

@@ -18,7 +18,7 @@ LIB = $(LAPACK)
 
 ###############################################################################
 
-OBJ = atomic_and_nuclear_data.o grids.o accuracy.o lapack.o timer.o input.o diatom.o refinement.o functions.o symmetry.o dipole.o header_info.o Lobatto.o
+OBJ = atomic_and_nuclear_data.o grids.o accuracy.o lapack.o timer.o input.o diatom.o refinement.o functions.o symmetry.o dipole.o quadrupole.o header_info.o RWF.o Lobatto.o
 #compilation_details.o 
 
 duo.x: $(OBJ) duo.o
@@ -30,7 +30,7 @@ duo.o: duo.f90 $(OBJ)
 grids.o: grids.f90 accuracy.o input.o Lobatto.o
  $(FOR) -c grids.f90 $(FFLAGS)
 
-diatom.o: diatom.f90 accuracy.o input.o lapack.o functions.o symmetry.o atomic_and_nuclear_data.o Lobatto.o
+diatom.o: diatom.f90 accuracy.o input.o lapack.o functions.o symmetry.o atomic_and_nuclear_data.o Lobatto.o me_numer.o
  $(FOR) -c diatom.f90 $(FFLAGS)
 
 refinement.o: refinement.f90 accuracy.o input.o lapack.o diatom.o
@@ -42,12 +42,18 @@ functions.o: functions.f90 accuracy.o input.o lapack.o
 dipole.o: dipole.f90 accuracy.o input.o lapack.o diatom.o 
  $(FOR) -c dipole.f90 $(FFLAGS)
 
+quadrupole.o: quadrupole.f90 accuracy.o input.o lapack.o diatom.o 
+ $(FOR) -c quadrupole.f90 $(FFLAGS)
+
 accuracy.o: accuracy.f90
  $(FOR) -c accuracy.f90 $(FFLAGS)
 
 symmetry.o: symmetry.f90
  $(FOR) -c symmetry.f90 $(FFLAGS)
 
+me_numer.o: me_numer.f90 accuracy.o lapack.o timer.o
+ $(FOR) -c me_numer.f90 $(FFLAGS)
+
 lapack.o: lapack.f90 accuracy.o timer.o 
  $(FOR) -c lapack.f90 $(FFLAGS)
 
@@ -69,5 +75,8 @@ atomic_and_nuclear_data.o: atomic_and_nuclear_data.f90
 Lobatto.o: Lobatto.f90 timer.o
  $(FOR) -c Lobatto.f90 $(FFLAGS)
 
+RWF.o: RWF.f90 accuracy.o diatom.o timer.o symmetry.o lapack.o
+ $(FOR) -c RWF.f90 $(FFLAGS)
+
 clean:
  rm -f $(OBJ) *.mod *__genmod.f90 duo.o

MAKEFILES/makefile_gfortran

@@ -12,15 +12,15 @@ FOR = gfortran
 
 FFLAGS = -W -Wall -fbounds-check -pedantic-errors -std=f2003 -Wunderflow -O -fbacktrace -ffpe-trap=zero,overflow,underflow -g #Debug options for gfortran
 #FFLAGS = -std=f2003 -O2 -march=native #Production options for gfortran
-FFLAGS = -fbounds-check -std=f2003 -O0
+FFLAGS = -fbounds-check -O0 -std=f2003
 
 LAPACK = -llapack -lblas -L./
 
 LIB = $(LAPACK)
 
 ###############################################################################
 
-OBJ = atomic_and_nuclear_data.o grids.o accuracy.o lapack.o timer.o input.o diatom.o refinement.o functions.o symmetry.o dipole.o header_info.o Lobatto.o
+OBJ = atomic_and_nuclear_data.o grids.o accuracy.o lapack.o timer.o input.o diatom.o refinement.o functions.o symmetry.o dipole.o quadrupole.o header_info.o RWF.o Lobatto.o
 #compilation_details.o 
 
 duo.x: $(OBJ) duo.o
@@ -32,7 +32,7 @@ duo.o: duo.f90 $(OBJ)
 grids.o: grids.f90 accuracy.o input.o Lobatto.o
  $(FOR) -c grids.f90 $(FFLAGS)
 
-diatom.o: diatom.f90 accuracy.o input.o lapack.o functions.o symmetry.o atomic_and_nuclear_data.o Lobatto.o
+diatom.o: diatom.f90 accuracy.o input.o lapack.o functions.o symmetry.o atomic_and_nuclear_data.o Lobatto.o me_numer.o
  $(FOR) -c diatom.f90 $(FFLAGS)
 
 refinement.o: refinement.f90 accuracy.o input.o lapack.o diatom.o
@@ -44,12 +44,18 @@ functions.o: functions.f90 accuracy.o input.o lapack.o
 dipole.o: dipole.f90 accuracy.o input.o lapack.o diatom.o 
  $(FOR) -c dipole.f90 $(FFLAGS)
 
+quadrupole.o: quadrupole.f90 accuracy.o input.o lapack.o diatom.o 
+ $(FOR) -c quadrupole.f90 $(FFLAGS)
+
 accuracy.o: accuracy.f90
  $(FOR) -c accuracy.f90 $(FFLAGS)
 
 symmetry.o: symmetry.f90
  $(FOR) -c symmetry.f90 $(FFLAGS)
 
+me_numer.o: me_numer.f90 accuracy.o lapack.o timer.o
+ $(FOR) -c me_numer.f90 $(FFLAGS)
+
 lapack.o: lapack.f90 accuracy.o timer.o 
  $(FOR) -c lapack.f90 $(FFLAGS)
 
@@ -71,5 +77,8 @@ atomic_and_nuclear_data.o: atomic_and_nuclear_data.f90
 Lobatto.o: Lobatto.f90 timer.o
  $(FOR) -c Lobatto.f90 $(FFLAGS)
 
+RWF.o: RWF.f90 accuracy.o diatom.o timer.o symmetry.o lapack.o
+ $(FOR) -c RWF.f90 $(FFLAGS)
+
 clean:
  rm -f $(OBJ) *.mod *__genmod.f90 duo.o

MAKEFILES/makefile_nag

@@ -19,7 +19,7 @@ LIB = $(LAPACK)
 
 ###############################################################################
 
-OBJ = atomic_and_nuclear_data.o grids.o accuracy.o lapack.o timer.o input.o diatom.o refinement.o functions.o symmetry.o dipole.o header_info.o Lobatto.o
+OBJ = atomic_and_nuclear_data.o grids.o accuracy.o lapack.o timer.o input.o diatom.o refinement.o functions.o symmetry.o dipole.o quadrupole.o header_info.o RWF.o Lobatto.o
 #compilation_details.o 
 
 duo.x: $(OBJ) duo.o
@@ -31,7 +31,7 @@ duo.o: duo.f90 $(OBJ)
 grids.o: grids.f90 accuracy.o input.o Lobatto.o
  $(FOR) -c grids.f90 $(FFLAGS)
 
-diatom.o: diatom.f90 accuracy.o input.o lapack.o functions.o symmetry.o atomic_and_nuclear_data.o Lobatto.o
+diatom.o: diatom.f90 accuracy.o input.o lapack.o functions.o symmetry.o atomic_and_nuclear_data.o Lobatto.o me_numer.o
  $(FOR) -c diatom.f90 $(FFLAGS)
 
 refinement.o: refinement.f90 accuracy.o input.o lapack.o diatom.o
@@ -43,12 +43,18 @@ functions.o: functions.f90 accuracy.o input.o lapack.o
 dipole.o: dipole.f90 accuracy.o input.o lapack.o diatom.o 
  $(FOR) -c dipole.f90 $(FFLAGS)
 
+quadrupole.o: quadrupole.f90 accuracy.o input.o lapack.o diatom.o 
+ $(FOR) -c quadrupole.f90 $(FFLAGS)
+
 accuracy.o: accuracy.f90
  $(FOR) -c accuracy.f90 $(FFLAGS)
 
 symmetry.o: symmetry.f90
  $(FOR) -c symmetry.f90 $(FFLAGS)
 
+me_numer.o: me_numer.f90 accuracy.o lapack.o timer.o
+ $(FOR) -c me_numer.f90 $(FFLAGS)
+
 lapack.o: lapack.f90 accuracy.o timer.o 
  $(FOR) -c lapack.f90 $(FFLAGS)
 
@@ -70,5 +76,8 @@ atomic_and_nuclear_data.o: atomic_and_nuclear_data.f90
 Lobatto.o: Lobatto.f90 timer.o
  $(FOR) -c Lobatto.f90 $(FFLAGS)
 
+RWF.o: RWF.f90 accuracy.o diatom.o timer.o symmetry.o lapack.o
+ $(FOR) -c RWF.f90 $(FFLAGS)
+
 clean:
  rm -f $(OBJ) *.mod *__genmod.f90 duo.o

MAKEFILES/makefile_pgi

@@ -19,7 +19,7 @@ LIB = $(LAPACK)
 
 ###############################################################################
 
-OBJ = atomic_and_nuclear_data.o grids.o accuracy.o lapack.o timer.o input.o diatom.o refinement.o functions.o symmetry.o dipole.o header_info.o Lobatto.o
+OBJ = atomic_and_nuclear_data.o grids.o accuracy.o lapack.o timer.o input.o diatom.o refinement.o functions.o symmetry.o dipole.o quadrupole.o header_info.o RWF.o Lobatto.o
 #compilation_details.o 
 
 duo.x: $(OBJ) duo.o
@@ -31,7 +31,7 @@ duo.o: duo.f90 $(OBJ)
 grids.o: grids.f90 accuracy.o input.o Lobatto.o
  $(FOR) -c grids.f90 $(FFLAGS)
 
-diatom.o: diatom.f90 accuracy.o input.o lapack.o functions.o symmetry.o atomic_and_nuclear_data.o Lobatto.o
+diatom.o: diatom.f90 accuracy.o input.o lapack.o functions.o symmetry.o atomic_and_nuclear_data.o Lobatto.o me_numer.o
  $(FOR) -c diatom.f90 $(FFLAGS)
 
 refinement.o: refinement.f90 accuracy.o input.o lapack.o diatom.o
@@ -43,12 +43,18 @@ functions.o: functions.f90 accuracy.o input.o lapack.o
 dipole.o: dipole.f90 accuracy.o input.o lapack.o diatom.o 
  $(FOR) -c dipole.f90 $(FFLAGS)
 
+quadrupole.o: quadrupole.f90 accuracy.o input.o lapack.o diatom.o 
+ $(FOR) -c quadrupole.f90 $(FFLAGS)
+
 accuracy.o: accuracy.f90
  $(FOR) -c accuracy.f90 $(FFLAGS)
 
 symmetry.o: symmetry.f90
  $(FOR) -c symmetry.f90 $(FFLAGS)
 
+me_numer.o: me_numer.f90 accuracy.o lapack.o timer.o
+ $(FOR) -c me_numer.f90 $(FFLAGS)
+
 lapack.o: lapack.f90 accuracy.o timer.o 
  $(FOR) -c lapack.f90 $(FFLAGS)
 
@@ -70,5 +76,8 @@ atomic_and_nuclear_data.o: atomic_and_nuclear_data.f90
 Lobatto.o: Lobatto.f90 timer.o
  $(FOR) -c Lobatto.f90 $(FFLAGS)
 
+RWF.o: RWF.f90 accuracy.o diatom.o timer.o symmetry.o lapack.o
+ $(FOR) -c RWF.f90 $(FFLAGS)
+
 clean:
  rm -f $(OBJ) *.mod *__genmod.f90 duo.o