Fixed Armijo parameter bug (added Armijo = false when linear search off)

.gitignore

@@ -8,9 +8,11 @@
 /*.out
 /*.states
 /*.trans
+/*.en
+/*.pot
 
 # Dev files
-*makefile_LINUXgfortranDBG
+*makefile_LINUXgfortranD_debug
 
 
 # Windows image file caches

MAKEFILES/makefile_LINUXgfortran

@@ -10,12 +10,11 @@ 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
+# Default
+FFLAGS = -O3 -fopenmp
 
-#FFLAGS = -O3
+# 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)

makefile_LINUXgfortran_debug

@@ -0,0 +1,56 @@
+goal: duo
+
+tarball:
+ tar cfz duo$(PLAT).tar.gz makefile *.f90
+
+checkin:
+ ci -l Makefile *.f90
+
+EXE = duo.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
+
+#FFLAGS = -O3
+
+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 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 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:
+# specify our own suffix rules
+.SUFFIXES: .f90 .o
+.f90.o:
+ $(FOR) -c -o $@ $< $(FFLAGS)
+
+duo: $(OBJ) duo.o
+ $(FOR) -o $(EXE) $(OBJ) $(FFLAGS) duo.o $(LIB)
+
+clean:
+ rm -f $(OBJ) *.mod *__genmod.f90 duo.o duo_test_0* eigen_vectors.chk eigen_vib.chk Bob-Rot_centrifugal_functions.dat _Lp__functions.dat Spin-Orbit.dat Spin-spin_functions.dat Dipole_moment_functions.dat Potential_functions.dat Spin-rotation_functions.dat Spin-spin-o__non-diagonal__functions.dat
+
+test: test_duo.f90
+ $(FOR) -O0 test_duo.f90 -o duo_test.exe

refinement.f90

@@ -93,7 +93,7 @@ subroutine sf_fitting
  type(object_containerT), allocatable :: objects(:,:)
  type(fieldT),allocatable :: object0(:,:)
  character(len=130) :: my_fmt ! contains format specification for intput/output
- logical :: printed ! used to print frequencies 
+ logical :: printed ! used to print frequencies
  !
  if (verbose>=2) write(out,"(/'The least-squares fitting ...')")
  !
@@ -482,7 +482,8 @@ subroutine sf_fitting
  !
  rjacob = 0
  !
- ! NArmijo iterations for linear search 
+ ! NArmijo iterations for linear search
+ do_Armijo = .false.
  if (fitting%linear_search>0) do_Armijo = .true.
  NArmijo = fitting%linear_search
  rms0 = 0