Modifications to makefiles for me_numer.f90 and RWF.f90

.gitignore

@@ -2,6 +2,8 @@
 *.o
 *.mod
 /*j-duo*.x
+/debug.log
+*genmod.f90
 
 # Stray I/O files
 /*.inp
@@ -11,10 +13,6 @@
 /*.en
 /*.pot
 
-# Dev files
-*makefile_LINUXgfortran_debug
-
-
 # Windows image file caches
 Thumbs.db
 ehthumbs.db
@@ -27,7 +25,8 @@ $RECYCLE.BIN/
 
 # VSCode files
 *.code-workspace
-*.vscode/
+.vscode/
+.vs/
 
 # Vim files
 *.swp
@@ -41,6 +40,9 @@ $RECYCLE.BIN/
 # Windows shortcuts
 *.lnk
 
+# Directories
+/Duo.und/
+
 # =========================
 # Operating System Files
 # =========================

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